Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/68057/Gau-3478.inp -scrdir=/home/scan-user-1/run/68057/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 3479. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 7-Dec-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3085090.cx1b/rwf ------------------------------------------------------------ # irc=(maxpoints=100,calcall) rb3lyp/6-31g 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=6,11=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=6,11=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; ----------------- BOAT TS IRC 6-31G ----------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.12725 -1.22529 0.17893 C 1.43205 -0.00007 -0.41462 C 1.12725 1.22535 0.17854 C -1.12725 1.22535 0.17854 C -1.43205 -0.00007 -0.41461 C -1.12725 -1.22529 0.17893 H 1.33661 -2.15236 -0.34666 H 1.62861 -0.00024 -1.48729 H -1.62862 -0.00024 -1.48729 H -1.11712 -1.30719 1.26227 H -1.33661 -2.15236 -0.34665 H 1.11712 -1.30719 1.26227 H 1.33661 2.15225 -0.34734 H 1.11712 1.3076 1.26186 H -1.11712 1.3076 1.26186 H -1.33661 2.15225 -0.34734 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 1.127253 -1.225293 0.178930 2 6 0 1.432046 -0.000066 -0.414616 3 6 0 1.127253 1.225350 0.178540 4 6 0 -1.127253 1.225350 0.178542 5 6 0 -1.432047 -0.000067 -0.414612 6 6 0 -1.127252 -1.225293 0.178934 7 1 0 1.336608 -2.152360 -0.346657 8 1 0 1.628614 -0.000236 -1.487289 9 1 0 -1.628618 -0.000238 -1.487285 10 1 0 -1.117116 -1.307192 1.262274 11 1 0 -1.336608 -2.152361 -0.346652 12 1 0 1.117120 -1.307192 1.262271 13 1 0 1.336608 2.152250 -0.347342 14 1 0 1.117120 1.307595 1.261855 15 1 0 -1.117119 1.307596 1.261856 16 1 0 -1.336610 2.152249 -0.347340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395126 0.000000 3 C 2.450643 1.395126 0.000000 4 C 3.329932 2.898878 2.254506 0.000000 5 C 2.898877 2.864093 2.898878 1.395126 0.000000 6 C 2.254505 2.898877 3.329932 2.450643 1.395126 7 H 1.086059 2.155481 3.424702 4.213712 3.507483 8 H 2.128007 1.090535 2.128006 3.445556 3.243190 9 H 3.445556 3.243190 3.445557 2.128007 1.090535 10 H 2.493498 3.319453 3.553230 2.754695 2.149350 11 H 2.684456 3.507483 4.213712 3.424703 2.155481 12 H 1.086480 2.149350 2.754695 3.553231 3.319452 13 H 3.424703 2.155481 1.086059 2.684457 3.507484 14 H 2.754696 2.149351 1.086480 2.493500 3.319454 15 H 3.553232 3.319455 2.493500 1.086479 2.149350 16 H 4.213712 3.507484 2.684458 1.086059 2.155481 6 7 8 9 10 6 C 0.000000 7 H 2.684456 0.000000 8 H 3.445557 2.453150 0.000000 9 H 2.128007 3.837346 3.257232 0.000000 10 H 1.086479 3.053478 4.099666 3.087044 0.000000 11 H 1.086060 2.673216 3.837348 2.453150 1.830609 12 H 2.493498 1.830610 3.087044 4.099666 2.234236 13 H 4.213712 4.304610 2.453150 3.837348 4.536448 14 H 3.553230 3.821881 3.087044 4.099668 3.439320 15 H 2.754696 4.536451 4.099667 3.087043 2.614788 16 H 3.424702 5.067125 3.837347 2.453150 3.821880 11 12 13 14 15 11 H 0.000000 12 H 3.053478 0.000000 13 H 5.067125 3.821880 0.000000 14 H 4.536449 2.614787 1.830610 0.000000 15 H 3.821881 3.439323 3.053479 2.234239 0.000000 16 H 4.304610 4.536449 2.673218 3.053480 1.830608 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): 4.4079484 3.4899564 2.2419043 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9301636692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.492914588 A.U. after 12 cycles Convg = 0.9080D-08 -V/T = 2.0062 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D+02 9.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D+01 8.48D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-01 7.65D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.77D-05 2.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-08 3.23D-05. 19 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-11 1.10D-06. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.96D-15 2.17D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 69.59 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 -- -10.18085 -10.18082 -10.18081 -10.18080 -10.17133 Alpha occ. eigenvalues -- -10.17124 -0.79727 -0.76188 -0.68539 -0.64337 Alpha occ. eigenvalues -- -0.56379 -0.52888 -0.47848 -0.45350 -0.43833 Alpha occ. eigenvalues -- -0.40450 -0.38168 -0.36642 -0.35821 -0.33953 Alpha occ. eigenvalues -- -0.33582 -0.22225 -0.21691 Alpha virt. eigenvalues -- 0.00098 0.00726 0.09644 0.11574 0.12808 Alpha virt. eigenvalues -- 0.13158 0.13925 0.17649 0.18760 0.18870 Alpha virt. eigenvalues -- 0.19426 0.23114 0.23351 0.27296 0.33308 Alpha virt. eigenvalues -- 0.36057 0.40868 0.50321 0.52144 0.55828 Alpha virt. eigenvalues -- 0.57277 0.57884 0.60092 0.63296 0.63962 Alpha virt. eigenvalues -- 0.66461 0.67485 0.69158 0.72072 0.72515 Alpha virt. eigenvalues -- 0.81011 0.81024 0.85722 0.87394 0.87400 Alpha virt. eigenvalues -- 0.90605 0.92076 0.95493 0.95503 0.97078 Alpha virt. eigenvalues -- 0.97687 0.99714 1.00947 1.08867 1.11873 Alpha virt. eigenvalues -- 1.15934 1.25746 1.34755 1.45770 1.67377 Alpha virt. eigenvalues -- 1.77632 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.074739 0.537850 -0.049776 -0.019645 -0.022451 0.107866 2 C 0.537850 4.799626 0.537850 -0.022451 -0.045333 -0.022451 3 C -0.049776 0.537850 5.074738 0.107866 -0.022451 -0.019645 4 C -0.019645 -0.022451 0.107866 5.074738 0.537850 -0.049776 5 C -0.022451 -0.045333 -0.022451 0.537850 4.799626 0.537850 6 C 0.107866 -0.022451 -0.019645 -0.049776 0.537850 5.074739 7 H 0.364768 -0.026520 0.005107 0.000179 0.000285 -0.006676 8 H -0.051078 0.379433 -0.051078 0.000263 -0.000924 0.000263 9 H 0.000263 -0.000924 0.000263 -0.051078 0.379433 -0.051078 10 H -0.011965 -0.001241 0.000941 -0.008013 -0.041022 0.375182 11 H -0.006676 0.000285 0.000179 0.005107 -0.026520 0.364768 12 H 0.375182 -0.041022 -0.008013 0.000941 -0.001241 -0.011965 13 H 0.005107 -0.026520 0.364768 -0.006676 0.000285 0.000179 14 H -0.008013 -0.041022 0.375182 -0.011965 -0.001241 0.000941 15 H 0.000941 -0.001241 -0.011965 0.375182 -0.041022 -0.008013 16 H 0.000179 0.000285 -0.006676 0.364768 -0.026520 0.005107 7 8 9 10 11 12 1 C 0.364768 -0.051078 0.000263 -0.011965 -0.006676 0.375182 2 C -0.026520 0.379433 -0.000924 -0.001241 0.000285 -0.041022 3 C 0.005107 -0.051078 0.000263 0.000941 0.000179 -0.008013 4 C 0.000179 0.000263 -0.051078 -0.008013 0.005107 0.000941 5 C 0.000285 -0.000924 0.379433 -0.041022 -0.026520 -0.001241 6 C -0.006676 0.000263 -0.051078 0.375182 0.364768 -0.011965 7 H 0.585592 -0.006785 0.000043 0.000704 -0.001353 -0.041679 8 H -0.006785 0.616135 -0.000243 -0.000039 0.000043 0.005331 9 H 0.000043 -0.000243 0.616135 0.005331 -0.006785 -0.000039 10 H 0.000704 -0.000039 0.005331 0.591993 -0.041679 -0.003644 11 H -0.001353 0.000043 -0.006785 -0.041679 0.585592 0.000704 12 H -0.041679 0.005331 -0.000039 -0.003644 0.000704 0.591993 13 H -0.000212 -0.006785 0.000043 -0.000007 -0.000001 -0.000001 14 H -0.000001 0.005331 -0.000039 -0.000107 -0.000007 0.004593 15 H -0.000007 -0.000039 0.005331 0.004593 -0.000001 -0.000107 16 H -0.000001 0.000043 -0.006785 -0.000001 -0.000212 -0.000007 13 14 15 16 1 C 0.005107 -0.008013 0.000941 0.000179 2 C -0.026520 -0.041022 -0.001241 0.000285 3 C 0.364768 0.375182 -0.011965 -0.006676 4 C -0.006676 -0.011965 0.375182 0.364768 5 C 0.000285 -0.001241 -0.041022 -0.026520 6 C 0.000179 0.000941 -0.008013 0.005107 7 H -0.000212 -0.000001 -0.000007 -0.000001 8 H -0.006785 0.005331 -0.000039 0.000043 9 H 0.000043 -0.000039 0.005331 -0.006785 10 H -0.000007 -0.000107 0.004593 -0.000001 11 H -0.000001 -0.000007 -0.000001 -0.000212 12 H -0.000001 0.004593 -0.000107 -0.000007 13 H 0.585592 -0.041679 0.000704 -0.001353 14 H -0.041679 0.591993 -0.003643 0.000704 15 H 0.000704 -0.003643 0.591993 -0.041679 16 H -0.001353 0.000704 -0.041679 0.585592 Mulliken atomic charges: 1 1 C -0.297291 2 C -0.026602 3 C -0.297290 4 C -0.297290 5 C -0.026602 6 C -0.297291 7 H 0.126554 8 H 0.110128 9 H 0.110127 10 H 0.128974 11 H 0.126554 12 H 0.128974 13 H 0.126554 14 H 0.128974 15 H 0.128974 16 H 0.126554 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041763 2 C 0.083525 3 C -0.041763 4 C -0.041763 5 C 0.083525 6 C -0.041763 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.061234 2 C -0.111586 3 C 0.061235 4 C 0.061234 5 C -0.111586 6 C 0.061234 7 H -0.002131 8 H 0.006748 9 H 0.006748 10 H -0.006683 11 H -0.002131 12 H -0.006684 13 H -0.002131 14 H -0.006684 15 H -0.006684 16 H -0.002131 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052419 2 C -0.104838 3 C 0.052420 4 C 0.052419 5 C -0.104838 6 C 0.052419 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 613.5386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0704 Tot= 0.0704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7145 YY= -35.6259 ZZ= -35.7481 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6850 YY= 2.4036 ZZ= 2.2814 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0006 ZZZ= 1.0674 XYY= 0.0000 XXY= -0.0004 XXZ= -2.5771 XZZ= 0.0000 YZZ= 0.0006 YYZ= -1.3513 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -448.3732 YYYY= -321.2135 ZZZZ= -95.4518 XXXY= 0.0000 XXXZ= 0.0003 YYYX= 0.0000 YYYZ= 0.0174 ZZZX= 0.0002 ZZZY= 0.0186 XXYY= -121.5415 XXZZ= -80.6294 YYZZ= -70.6867 XXYZ= 0.0065 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 2.239301636692D+02 E-N=-9.907329171615D+02 KE= 2.330405680127D+02 Exact polarizability: 72.549 0.000 81.472 0.000 -0.004 54.756 Approx polarizability: 121.027 0.000 141.853 0.000 -0.010 78.697 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001416 0.000001291 -0.000000651 2 6 0.000009579 0.000000327 -0.000002159 3 6 -0.000001752 -0.000001331 -0.000000657 4 6 0.000001625 -0.000001816 -0.000001084 5 6 -0.000009684 0.000000800 -0.000002639 6 6 0.000001391 0.000000593 -0.000001368 7 1 0.000001418 -0.000001366 -0.000001054 8 1 -0.000001141 -0.000000062 0.000001441 9 1 0.000001228 -0.000000064 0.000001780 10 1 -0.000002020 0.000000209 0.000002804 11 1 -0.000001371 -0.000001027 -0.000000913 12 1 0.000002067 0.000000182 0.000002134 13 1 0.000001508 0.000001168 -0.000001042 14 1 0.000002095 -0.000000184 0.000002014 15 1 -0.000001994 -0.000000143 0.000002657 16 1 -0.000001534 0.000001422 -0.000001263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009684 RMS 0.000002443 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 0.2994 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104893 -1.226668 0.187826 2 6 0 1.432046 0.002899 -0.406328 3 6 0 1.149613 1.223975 0.186222 4 6 0 -1.149613 1.223975 0.186224 5 6 0 -1.432047 0.002898 -0.406324 6 6 0 -1.104892 -1.226668 0.187830 7 1 0 1.324928 -2.151903 -0.337512 8 1 0 1.628614 -0.000296 -1.479000 9 1 0 -1.628618 -0.000298 -1.478996 10 1 0 -1.124289 -1.308864 1.271916 11 1 0 -1.324927 -2.151904 -0.337507 12 1 0 1.124293 -1.308864 1.271913 13 1 0 1.348288 2.152707 -0.339910 14 1 0 1.109948 1.305924 1.268791 15 1 0 -1.109947 1.305925 1.268792 16 1 0 -1.348290 2.152706 -0.339908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404237 0.000000 3 C 2.451051 1.386330 0.000000 4 C 3.329932 2.916694 2.299225 0.000000 5 C 2.881130 2.864093 2.916694 1.386330 0.000000 6 C 2.209785 2.881130 3.329931 2.451051 1.404237 7 H 1.086487 2.158559 3.420757 4.218317 3.499830 8 H 2.134615 1.090539 2.121614 3.462709 3.243191 9 H 3.428463 3.243192 3.462710 2.121614 1.090540 10 H 2.480173 3.327472 3.572762 2.755837 2.152190 11 H 2.652558 3.499830 4.218316 3.420758 2.158559 12 H 1.087371 2.152190 2.755837 3.572763 3.327472 13 H 3.428983 2.152464 1.085740 2.716408 3.515161 14 H 2.753640 2.146543 1.086391 2.506847 3.311438 15 H 3.533841 3.311439 2.506847 1.086390 2.146542 16 H 4.209131 3.515160 2.716408 1.085739 2.152464 6 7 8 9 10 6 C 0.000000 7 H 2.652558 0.000000 8 H 3.428464 2.454512 0.000000 9 H 2.134615 3.828292 3.257232 0.000000 10 H 1.087370 3.049530 4.105893 3.087751 0.000000 11 H 1.086487 2.649855 3.828293 2.454512 1.827898 12 H 2.480173 1.827899 3.087752 4.105893 2.248582 13 H 4.209131 4.304674 2.451842 3.846416 4.549076 14 H 3.533839 3.818768 3.086354 4.093445 3.439322 15 H 2.753640 4.523869 4.093445 3.086354 2.614830 16 H 3.428983 5.067125 3.846415 2.451843 3.824999 11 12 13 14 15 11 H 0.000000 12 H 3.049529 0.000000 13 H 5.067125 3.824999 0.000000 14 H 4.523868 2.614829 1.833513 0.000000 15 H 3.818768 3.439325 3.057431 2.219894 0.000000 16 H 4.304674 4.549077 2.696579 3.057432 1.833511 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): 4.4079351 3.4893628 2.2416539 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9263096582 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.493343306 A.U. after 13 cycles Convg = 0.3158D-08 -V/T = 2.0062 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D+02 9.05D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D+01 8.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-01 7.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-05 2.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-08 2.92D-05. 17 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-11 1.08D-06. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-15 2.12D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 69.45 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 -0.005129175 -0.000370921 0.000442783 2 6 -0.000029562 0.000591740 -0.000193825 3 6 0.004526085 -0.000174833 0.000217601 4 6 -0.004526215 -0.000175323 0.000217191 5 6 0.000029457 0.000592214 -0.000194305 6 6 0.005129153 -0.000371615 0.000442045 7 1 -0.000172460 0.000026620 0.000021397 8 1 0.000044007 -0.000002053 0.000004331 9 1 -0.000043920 -0.000002054 0.000004670 10 1 -0.000146475 -0.000028957 -0.000218773 11 1 0.000172507 0.000026961 0.000021535 12 1 0.000146519 -0.000028983 -0.000219437 13 1 0.000262619 -0.000009612 -0.000005624 14 1 -0.000086731 -0.000031934 -0.000267191 15 1 0.000086835 -0.000031894 -0.000266554 16 1 -0.000262645 -0.000009358 -0.000005844 ------------------------------------------------------------------- Cartesian Forces: Max 0.005129175 RMS 0.001411956 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 = 0.29932 NET REACTION COORDINATE UP TO THIS POINT = 0.29932 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.081007 -1.228077 0.188522 2 6 0 1.431688 0.005771 -0.406560 3 6 0 1.170349 1.222718 0.185824 4 6 0 -1.170350 1.222718 0.185826 5 6 0 -1.431689 0.005770 -0.406556 6 6 0 -1.081006 -1.228077 0.188526 7 1 0 1.313995 -2.151090 -0.336368 8 1 0 1.630190 -0.000422 -1.478843 9 1 0 -1.630194 -0.000423 -1.478838 10 1 0 -1.131082 -1.310633 1.272301 11 1 0 -1.313996 -2.151091 -0.336363 12 1 0 1.131086 -1.310633 1.272297 13 1 0 1.361326 2.152845 -0.340271 14 1 0 1.103145 1.304401 1.266682 15 1 0 -1.103143 1.304402 1.266684 16 1 0 -1.361328 2.152844 -0.340270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414030 0.000000 3 C 2.452425 1.378469 0.000000 4 C 3.327914 2.932999 2.340699 0.000000 5 C 2.861842 2.863378 2.932999 1.378469 0.000000 6 C 2.162012 2.861842 3.327913 2.452425 1.414030 7 H 1.087082 2.161210 3.417002 4.222231 3.492243 8 H 2.142159 1.090519 2.116279 3.479973 3.244217 9 H 3.411427 3.244217 3.479974 2.116279 1.090519 10 H 2.464696 3.334559 3.590945 2.756780 2.154493 11 H 2.619827 3.492243 4.222231 3.417002 2.161210 12 H 1.088068 2.154493 2.756780 3.590946 3.334559 13 H 3.433487 2.149248 1.085534 2.747962 3.523529 14 H 2.752520 2.143390 1.086022 2.518671 3.303264 15 H 3.513744 3.303265 2.518670 1.086022 2.143390 16 H 4.204194 3.523529 2.747963 1.085534 2.149248 6 7 8 9 10 6 C 0.000000 7 H 2.619828 0.000000 8 H 3.411428 2.455729 0.000000 9 H 2.142159 3.820845 3.260384 0.000000 10 H 1.088068 3.045092 4.112185 3.087803 0.000000 11 H 1.087082 2.627991 3.820847 2.455729 1.824178 12 H 2.464696 1.824178 3.087803 4.112184 2.262168 13 H 4.204194 4.304197 2.450548 3.857731 4.561596 14 H 3.513743 3.815056 3.085166 4.087982 3.439506 15 H 2.752521 4.511404 4.087982 3.085166 2.615190 16 H 3.433487 5.067664 3.857730 2.450548 3.827410 11 12 13 14 15 11 H 0.000000 12 H 3.045091 0.000000 13 H 5.067665 3.827410 0.000000 14 H 4.511402 2.615190 1.835433 0.000000 15 H 3.815056 3.439509 3.061988 2.206288 0.000000 16 H 4.304197 4.561597 2.722654 3.061989 1.835433 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): 4.4078673 3.4918472 2.2425835 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9591983286 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.494614724 A.U. after 12 cycles Convg = 0.5605D-08 -V/T = 2.0062 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D+02 8.73D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D+01 8.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-01 7.36D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-05 2.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-08 2.83D-05. 17 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-11 1.04D-06. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.55D-15 1.78D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 68.99 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 -0.010310945 -0.000615506 0.000576897 2 6 -0.000190902 0.001076700 -0.000240863 3 6 0.008572464 -0.000401693 0.000132554 4 6 -0.008572450 -0.000401697 0.000132607 5 6 0.000190896 0.001076709 -0.000240882 6 6 0.010310939 -0.000615517 0.000576841 7 1 -0.000387041 0.000057693 0.000048946 8 1 0.000084928 -0.000011579 0.000009967 9 1 -0.000084929 -0.000011578 0.000009966 10 1 -0.000232453 -0.000055124 -0.000238518 11 1 0.000387039 0.000057697 0.000048945 12 1 0.000232462 -0.000055124 -0.000238525 13 1 0.000513222 -0.000000373 -0.000007122 14 1 -0.000197997 -0.000050115 -0.000281839 15 1 0.000197990 -0.000050120 -0.000281857 16 1 -0.000513223 -0.000000374 -0.000007117 ------------------------------------------------------------------- Cartesian Forces: Max 0.010310945 RMS 0.002758384 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 = 0.29923 NET REACTION COORDINATE UP TO THIS POINT = 0.59855 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.056411 -1.229404 0.189272 2 6 0 1.431090 0.008415 -0.406911 3 6 0 1.190195 1.221594 0.185546 4 6 0 -1.190195 1.221594 0.185549 5 6 0 -1.431091 0.008414 -0.406907 6 6 0 -1.056410 -1.229405 0.189276 7 1 0 1.302810 -2.150010 -0.335162 8 1 0 1.632564 -0.000806 -1.478589 9 1 0 -1.632568 -0.000808 -1.478585 10 1 0 -1.137208 -1.312386 1.271955 11 1 0 -1.302811 -2.150010 -0.335157 12 1 0 1.137213 -1.312387 1.271951 13 1 0 1.375625 2.152829 -0.340353 14 1 0 1.096894 1.303176 1.264204 15 1 0 -1.096892 1.303177 1.264206 16 1 0 -1.375627 2.152828 -0.340351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424084 0.000000 3 C 2.454650 1.371437 0.000000 4 C 3.324853 2.948550 2.380389 0.000000 5 C 2.841706 2.862182 2.948550 1.371437 0.000000 6 C 2.112821 2.841706 3.324852 2.454650 1.424084 7 H 1.087776 2.163423 3.413434 4.225391 3.483986 8 H 2.150155 1.090491 2.111705 3.497368 3.245700 9 H 3.394378 3.245700 3.497369 2.111705 1.090491 10 H 2.447663 3.340549 3.608067 2.757561 2.156261 11 H 2.586207 3.483987 4.225391 3.413434 2.163423 12 H 1.088857 2.156261 2.757561 3.608068 3.340549 13 H 3.438299 2.146163 1.085427 2.779784 3.532789 14 H 2.751560 2.140261 1.085754 2.530006 3.295411 15 H 3.493732 3.295411 2.530006 1.085754 2.140261 16 H 4.199381 3.532789 2.779785 1.085427 2.146163 6 7 8 9 10 6 C 0.000000 7 H 2.586207 0.000000 8 H 3.394379 2.456672 0.000000 9 H 2.150155 3.813519 3.265132 0.000000 10 H 1.088857 3.039429 4.117933 3.087246 0.000000 11 H 1.087776 2.605621 3.813521 2.456672 1.819848 12 H 2.447663 1.819848 3.087246 4.117933 2.274421 13 H 4.199381 4.303458 2.449437 3.870781 4.574012 14 H 3.493731 3.811150 3.083865 4.083286 3.439831 15 H 2.751560 4.499005 4.083286 3.083865 2.615885 16 H 3.438299 5.068379 3.870780 2.449437 3.829371 11 12 13 14 15 11 H 0.000000 12 H 3.039428 0.000000 13 H 5.068379 3.829371 0.000000 14 H 4.499004 2.615885 1.836901 0.000000 15 H 3.811150 3.439834 3.067550 2.193787 0.000000 16 H 4.303458 4.574013 2.751252 3.067551 1.836901 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): 4.4078548 3.4954584 2.2439339 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0122526232 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.496677426 A.U. after 12 cycles Convg = 0.6430D-08 -V/T = 2.0063 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D+02 8.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-01 7.03D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-05 2.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-08 2.74D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-11 9.83D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-15 1.61D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 68.26 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 -0.015378907 -0.000775512 0.000702341 2 6 -0.000447507 0.001407544 -0.000334220 3 6 0.011894702 -0.000548376 0.000109824 4 6 -0.011894698 -0.000548389 0.000109858 5 6 0.000447502 0.001407548 -0.000334232 6 6 0.015378908 -0.000775507 0.000702275 7 1 -0.000590523 0.000088503 0.000073007 8 1 0.000153999 -0.000031476 0.000021283 9 1 -0.000153999 -0.000031474 0.000021283 10 1 -0.000276034 -0.000081595 -0.000266009 11 1 0.000590522 0.000088504 0.000073005 12 1 0.000276034 -0.000081595 -0.000266011 13 1 0.000800342 -0.000003663 0.000004544 14 1 -0.000265553 -0.000055423 -0.000310749 15 1 0.000265555 -0.000055426 -0.000310748 16 1 -0.000800343 -0.000003663 0.000004550 ------------------------------------------------------------------- Cartesian Forces: Max 0.015378908 RMS 0.003995032 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 = 0.29926 NET REACTION COORDINATE UP TO THIS POINT = 0.89781 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.031151 -1.230572 0.190037 2 6 0 1.430228 0.010748 -0.407350 3 6 0 1.209137 1.220610 0.185388 4 6 0 -1.209137 1.220609 0.185390 5 6 0 -1.430229 0.010747 -0.407347 6 6 0 -1.031150 -1.230573 0.190041 7 1 0 1.291143 -2.148643 -0.333924 8 1 0 1.635719 -0.001551 -1.478199 9 1 0 -1.635723 -0.001552 -1.478194 10 1 0 -1.142266 -1.314105 1.270873 11 1 0 -1.291144 -2.148644 -0.333919 12 1 0 1.142271 -1.314106 1.270869 13 1 0 1.391440 2.152637 -0.340136 14 1 0 1.091468 1.302323 1.261452 15 1 0 -1.091466 1.302324 1.261454 16 1 0 -1.391442 2.152636 -0.340134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434228 0.000000 3 C 2.457640 1.365279 0.000000 4 C 3.320723 2.963335 2.418274 0.000000 5 C 2.820662 2.860457 2.963335 1.365279 0.000000 6 C 2.062300 2.820662 3.320723 2.457640 1.434228 7 H 1.088570 2.165111 3.410025 4.227641 3.474798 8 H 2.158474 1.090456 2.107883 3.514884 3.247601 9 H 3.377233 3.247601 3.514884 2.107882 1.090456 10 H 2.428770 3.345055 3.623831 2.758174 2.157447 11 H 2.551556 3.474799 4.227641 3.410025 2.165111 12 H 1.089735 2.157447 2.758174 3.623833 3.345056 13 H 3.443399 2.143294 1.085396 2.812091 3.543166 14 H 2.750841 2.137247 1.085558 2.541136 3.288163 15 H 3.474046 3.288163 2.541135 1.085558 2.137247 16 H 4.194775 3.543166 2.812091 1.085396 2.143294 6 7 8 9 10 6 C 0.000000 7 H 2.551556 0.000000 8 H 3.377234 2.457255 0.000000 9 H 2.158473 3.806034 3.271442 0.000000 10 H 1.089735 3.032047 4.122790 3.086043 0.000000 11 H 1.088570 2.582287 3.806036 2.457255 1.814931 12 H 2.428770 1.814931 3.086043 4.122790 2.284537 13 H 4.194775 4.302453 2.448547 3.885797 4.586210 14 H 3.474045 3.807133 3.082528 4.079623 3.440255 15 H 2.750841 4.486784 4.079623 3.082528 2.616939 16 H 3.443399 5.069251 3.885796 2.448547 3.830891 11 12 13 14 15 11 H 0.000000 12 H 3.032046 0.000000 13 H 5.069251 3.830891 0.000000 14 H 4.486783 2.616939 1.837962 0.000000 15 H 3.807133 3.440258 3.074565 2.182934 0.000000 16 H 4.302453 4.586211 2.782882 3.074566 1.837962 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): 4.4080966 3.5002282 2.2457556 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0897050677 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.499451258 A.U. after 12 cycles Convg = 0.7435D-08 -V/T = 2.0063 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D+02 7.65D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D+01 7.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-01 6.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-05 1.86D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.07D-08 2.61D-05. 17 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-11 9.06D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.73D-15 1.59D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 67.32 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 -0.020004266 -0.000825764 0.000800762 2 6 -0.000794954 0.001556283 -0.000441734 3 6 0.014476818 -0.000628154 0.000131254 4 6 -0.014476814 -0.000628167 0.000131294 5 6 0.000794949 0.001556285 -0.000441749 6 6 0.020004269 -0.000825756 0.000800684 7 1 -0.000794558 0.000126206 0.000091743 8 1 0.000239975 -0.000065821 0.000037474 9 1 -0.000239975 -0.000065820 0.000037473 10 1 -0.000266749 -0.000104032 -0.000309599 11 1 0.000794557 0.000126207 0.000091740 12 1 0.000266750 -0.000104033 -0.000309600 13 1 0.001116557 -0.000015837 0.000026461 14 1 -0.000292078 -0.000042878 -0.000336334 15 1 0.000292080 -0.000042881 -0.000336335 16 1 -0.001116559 -0.000015837 0.000026467 ------------------------------------------------------------------- Cartesian Forces: Max 0.020004269 RMS 0.005070657 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 = 0.29926 NET REACTION COORDINATE UP TO THIS POINT = 1.19707 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005382 -1.231523 0.190786 2 6 0 1.429077 0.012724 -0.407849 3 6 0 1.227276 1.219753 0.185344 4 6 0 -1.227276 1.219753 0.185346 5 6 0 -1.429078 0.012723 -0.407846 6 6 0 -1.005381 -1.231523 0.190790 7 1 0 1.278794 -2.146974 -0.332723 8 1 0 1.639596 -0.002738 -1.477640 9 1 0 -1.639600 -0.002740 -1.477636 10 1 0 -1.146024 -1.315789 1.269071 11 1 0 -1.278794 -2.146975 -0.332718 12 1 0 1.146028 -1.315790 1.269068 13 1 0 1.409000 2.152244 -0.339610 14 1 0 1.086960 1.301910 1.258520 15 1 0 -1.086957 1.301910 1.258522 16 1 0 -1.409001 2.152243 -0.339608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444311 0.000000 3 C 2.461305 1.359970 0.000000 4 C 3.315651 2.977417 2.454553 0.000000 5 C 2.798768 2.858156 2.977417 1.359970 0.000000 6 C 2.010762 2.798769 3.315651 2.461305 1.444311 7 H 1.089434 2.166224 3.406743 4.228905 3.464464 8 H 2.166977 1.090417 2.104758 3.532558 3.249840 9 H 3.359980 3.249840 3.532558 2.104758 1.090417 10 H 2.407975 3.347859 3.638130 2.758629 2.158035 11 H 2.515863 3.464465 4.228905 3.406743 2.166224 12 H 1.090676 2.158035 2.758629 3.638132 3.347859 13 H 3.448783 2.140702 1.085421 2.845184 3.554840 14 H 2.750453 2.134440 1.085425 2.552282 3.281650 15 H 3.454885 3.281650 2.552281 1.085425 2.134440 16 H 4.190517 3.554840 2.845184 1.085421 2.140702 6 7 8 9 10 6 C 0.000000 7 H 2.515864 0.000000 8 H 3.359981 2.457390 0.000000 9 H 2.166977 3.798104 3.279196 0.000000 10 H 1.090676 3.022641 4.126525 3.084172 0.000000 11 H 1.089434 2.557588 3.798105 2.457390 1.809483 12 H 2.407975 1.809483 3.084172 4.126525 2.292052 13 H 4.190517 4.301195 2.447904 3.902950 4.598179 14 H 3.454883 3.803111 3.081248 4.077105 3.440737 15 H 2.750453 4.474779 4.077105 3.081248 2.618387 16 H 3.448783 5.070262 3.902948 2.447904 3.832004 11 12 13 14 15 11 H 0.000000 12 H 3.022640 0.000000 13 H 5.070263 3.832004 0.000000 14 H 4.474778 2.618387 1.838695 0.000000 15 H 3.803112 3.440740 3.083325 2.173917 0.000000 16 H 4.301195 4.598180 2.818001 3.083326 1.838695 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): 4.4087713 3.5059020 2.2479824 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1933038367 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.502829303 A.U. after 13 cycles Convg = 0.5547D-08 -V/T = 2.0063 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D+02 6.96D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D+01 7.61D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-01 6.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-05 1.67D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.04D-08 2.47D-05. 17 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-11 8.08D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.33D-15 1.41D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 66.23 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 -0.023882764 -0.000744749 0.000851609 2 6 -0.001217873 0.001519031 -0.000535655 3 6 0.016356174 -0.000655991 0.000187921 4 6 -0.016356172 -0.000656005 0.000187963 5 6 0.001217868 0.001519034 -0.000535672 6 6 0.023882767 -0.000744739 0.000851521 7 1 -0.000994226 0.000167890 0.000101092 8 1 0.000332266 -0.000114513 0.000059011 9 1 -0.000332266 -0.000114512 0.000059011 10 1 -0.000204192 -0.000120458 -0.000362647 11 1 0.000994225 0.000167890 0.000101088 12 1 0.000204193 -0.000120459 -0.000362647 13 1 0.001449954 -0.000037417 0.000056431 14 1 -0.000279980 -0.000013791 -0.000357731 15 1 0.000279982 -0.000013795 -0.000357732 16 1 -0.001449956 -0.000037417 0.000056438 ------------------------------------------------------------------- Cartesian Forces: Max 0.023882767 RMS 0.005942043 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 = 0.29927 NET REACTION COORDINATE UP TO THIS POINT = 1.49635 # 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 0.979287 -1.232209 0.191491 2 6 0 1.427612 0.014323 -0.408380 3 6 0 1.244765 1.219001 0.185406 4 6 0 -1.244765 1.219001 0.185408 5 6 0 -1.427614 0.014322 -0.408376 6 6 0 -0.979286 -1.232209 0.191495 7 1 0 1.265648 -2.144996 -0.331626 8 1 0 1.644136 -0.004441 -1.476880 9 1 0 -1.644140 -0.004443 -1.476875 10 1 0 -1.148341 -1.317423 1.266601 11 1 0 -1.265649 -2.144997 -0.331621 12 1 0 1.148345 -1.317424 1.266597 13 1 0 1.428522 2.151605 -0.338769 14 1 0 1.083394 1.301983 1.255472 15 1 0 -1.083392 1.301984 1.255474 16 1 0 -1.428524 2.151604 -0.338766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454194 0.000000 3 C 2.465552 1.355458 0.000000 4 C 3.309815 2.990892 2.489529 0.000000 5 C 2.776121 2.855226 2.990892 1.355458 0.000000 6 C 1.958573 2.776122 3.309814 2.465552 1.454194 7 H 1.090337 2.166744 3.403562 4.229181 3.452854 8 H 2.175522 1.090379 2.102261 3.550459 3.252337 9 H 3.342637 3.252337 3.550459 2.102261 1.090379 10 H 2.385356 3.348827 3.650943 2.758935 2.158028 11 H 2.479227 3.452855 4.229181 3.403562 2.166744 12 H 1.091648 2.158028 2.758935 3.650944 3.348827 13 H 3.454443 2.138415 1.085483 2.879405 3.567959 14 H 2.750458 2.131890 1.085342 2.563639 3.275915 15 H 3.436398 3.275915 2.563639 1.085342 2.131890 16 H 4.186754 3.567959 2.879405 1.085483 2.138415 6 7 8 9 10 6 C 0.000000 7 H 2.479227 0.000000 8 H 3.342638 2.456997 0.000000 9 H 2.175522 3.789515 3.288275 0.000000 10 H 1.091648 3.011071 4.128987 3.081622 0.000000 11 H 1.090337 2.531297 3.789517 2.456997 1.803595 12 H 2.385356 1.803595 3.081622 4.128986 2.296686 13 H 4.186754 4.299693 2.447513 3.922382 4.609944 14 H 3.436397 3.799179 3.080084 4.075771 3.441228 15 H 2.750458 4.463019 4.075771 3.080084 2.620235 16 H 3.454443 5.071428 3.922381 2.447513 3.832735 11 12 13 14 15 11 H 0.000000 12 H 3.011070 0.000000 13 H 5.071429 3.832735 0.000000 14 H 4.463018 2.620235 1.839177 0.000000 15 H 3.799179 3.441230 3.094055 2.166786 0.000000 16 H 4.299693 4.609945 2.857046 3.094056 1.839177 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): 4.4100718 3.5121073 2.2505040 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3240151360 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.506681362 A.U. after 13 cycles Convg = 0.4679D-08 -V/T = 2.0063 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 9.65D+01 6.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D+01 7.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.62D-02 5.76D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-05 1.72D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.04D-08 2.38D-05. 18 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-11 7.01D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-15 1.24D-08. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 65.06 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 -0.026734190 -0.000536072 0.000844759 2 6 -0.001691601 0.001324454 -0.000597409 3 6 0.017607901 -0.000654364 0.000265613 4 6 -0.017607898 -0.000654377 0.000265657 5 6 0.001691596 0.001324456 -0.000597429 6 6 0.026734193 -0.000536061 0.000844664 7 1 -0.001175421 0.000210331 0.000099504 8 1 0.000421372 -0.000174922 0.000085663 9 1 -0.000421372 -0.000174921 0.000085663 10 1 -0.000099634 -0.000128674 -0.000416433 11 1 0.001175420 0.000210332 0.000099500 12 1 0.000099634 -0.000128675 -0.000416433 13 1 0.001785008 -0.000069199 0.000091815 14 1 -0.000237094 0.000028447 -0.000373478 15 1 0.000237096 0.000028444 -0.000373479 16 1 -0.001785010 -0.000069199 0.000091822 ------------------------------------------------------------------- Cartesian Forces: Max 0.026734193 RMS 0.006571639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 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 = 0.29928 NET REACTION COORDINATE UP TO THIS POINT = 1.79563 # 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 0.953079 -1.232591 0.192129 2 6 0 1.425807 0.015542 -0.408917 3 6 0 1.261807 1.218324 0.185567 4 6 0 -1.261807 1.218324 0.185569 5 6 0 -1.425808 0.015541 -0.408914 6 6 0 -0.953078 -1.232591 0.192132 7 1 0 1.251689 -2.142703 -0.330692 8 1 0 1.649290 -0.006729 -1.475880 9 1 0 -1.649294 -0.006731 -1.475876 10 1 0 -1.149176 -1.318973 1.263536 11 1 0 -1.251689 -2.142704 -0.330687 12 1 0 1.149180 -1.318973 1.263532 13 1 0 1.450260 2.150651 -0.337609 14 1 0 1.080759 1.302576 1.252336 15 1 0 -1.080756 1.302577 1.252338 16 1 0 -1.450262 2.150651 -0.337606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463749 0.000000 3 C 2.470292 1.351663 0.000000 4 C 3.303445 3.003893 2.523614 0.000000 5 C 2.752851 2.851616 3.003893 1.351663 0.000000 6 C 1.906157 2.752851 3.303444 2.470292 1.463749 7 H 1.091244 2.166670 3.400461 4.228557 3.439931 8 H 2.183964 1.090344 2.100311 3.568705 3.255019 9 H 3.325255 3.255018 3.568706 2.100311 1.090344 10 H 2.361112 3.347920 3.662340 2.759089 2.157438 11 H 2.441853 3.439932 4.228557 3.400461 2.166670 12 H 1.092622 2.157438 2.759089 3.662341 3.347920 13 H 3.460366 2.136440 1.085569 2.915177 3.582674 14 H 2.750893 2.129620 1.085299 2.575404 3.270946 15 H 3.418714 3.270947 2.575404 1.085299 2.129620 16 H 4.183657 3.582673 2.915177 1.085569 2.136440 6 7 8 9 10 6 C 0.000000 7 H 2.441853 0.000000 8 H 3.325255 2.455998 0.000000 9 H 2.183964 3.780149 3.298584 0.000000 10 H 1.092622 2.997373 4.130108 3.078388 0.000000 11 H 1.091244 2.503378 3.780150 2.455998 1.797384 12 H 2.361112 1.797384 3.078388 4.130108 2.298356 13 H 4.183657 4.297950 2.447359 3.944260 4.621582 14 H 3.418713 3.795411 3.079070 4.075612 3.441693 15 H 2.750893 4.451544 4.075612 3.079070 2.622466 16 H 3.460366 5.072817 3.944259 2.447359 3.833092 11 12 13 14 15 11 H 0.000000 12 H 2.997372 0.000000 13 H 5.072817 3.833092 0.000000 14 H 4.451543 2.622466 1.839480 0.000000 15 H 3.795411 3.441696 3.106961 2.161515 0.000000 16 H 4.297950 4.621583 2.900522 3.106962 1.839480 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): 4.4121981 3.5183340 2.2531571 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4814543480 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.510856097 A.U. after 13 cycles Convg = 0.4667D-08 -V/T = 2.0063 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D+01 5.83D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D+01 7.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.18D-02 5.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-05 1.75D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.05D-08 2.46D-05. 18 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-11 6.44D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-15 1.28D-08. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 63.86 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 -0.028302372 -0.000222831 0.000781611 2 6 -0.002178335 0.001019629 -0.000620200 3 6 0.018322796 -0.000644998 0.000350596 4 6 -0.018322794 -0.000645011 0.000350641 5 6 0.002178330 0.001019632 -0.000620221 6 6 0.028302376 -0.000222819 0.000781513 7 1 -0.001317575 0.000249866 0.000087348 8 1 0.000499092 -0.000242646 0.000116272 9 1 -0.000499092 -0.000242645 0.000116272 10 1 0.000028712 -0.000126838 -0.000462316 11 1 0.001317574 0.000249866 0.000087345 12 1 -0.000028712 -0.000126839 -0.000462315 13 1 0.002104341 -0.000112020 0.000129717 14 1 -0.000171472 0.000079839 -0.000382994 15 1 0.000171475 0.000079836 -0.000382995 16 1 -0.002104342 -0.000112021 0.000129724 ------------------------------------------------------------------- Cartesian Forces: Max 0.028302376 RMS 0.006925546 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 = 0.29928 NET REACTION COORDINATE UP TO THIS POINT = 2.09491 # 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 0.927012 -1.232637 0.192681 2 6 0 1.423638 0.016393 -0.409445 3 6 0 1.278678 1.217684 0.185821 4 6 0 -1.278678 1.217684 0.185823 5 6 0 -1.423639 0.016392 -0.409442 6 6 0 -0.927011 -1.232637 0.192684 7 1 0 1.236998 -2.140091 -0.329971 8 1 0 1.655032 -0.009673 -1.474604 9 1 0 -1.655036 -0.009675 -1.474599 10 1 0 -1.148568 -1.320392 1.259967 11 1 0 -1.236999 -2.140092 -0.329967 12 1 0 1.148573 -1.320392 1.259963 13 1 0 1.474559 2.149285 -0.336122 14 1 0 1.079056 1.303731 1.249117 15 1 0 -1.079053 1.303732 1.249119 16 1 0 -1.474561 2.149284 -0.336120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472844 0.000000 3 C 2.475438 1.348501 0.000000 4 C 3.296846 3.016613 2.557355 0.000000 5 C 2.729137 2.847278 3.016613 1.348501 0.000000 6 C 1.854023 2.729137 3.296845 2.475438 1.472844 7 H 1.092121 2.166004 3.397416 4.227212 3.425745 8 H 2.192143 1.090314 2.098823 3.587489 3.257832 9 H 3.307935 3.257831 3.587489 2.098823 1.090314 10 H 2.335559 3.345172 3.672484 2.759083 2.156288 11 H 2.404075 3.425746 4.227212 3.397416 2.166004 12 H 1.093564 2.156288 2.759084 3.672486 3.345173 13 H 3.466531 2.134759 1.085667 2.953069 3.599189 14 H 2.751788 2.127629 1.085288 2.587838 3.266732 15 H 3.401989 3.266732 2.587837 1.085288 2.127629 16 H 4.181456 3.599188 2.953070 1.085667 2.134759 6 7 8 9 10 6 C 0.000000 7 H 2.404075 0.000000 8 H 3.307935 2.454305 0.000000 9 H 2.192143 3.769974 3.310068 0.000000 10 H 1.093564 2.981734 4.129895 3.074466 0.000000 11 H 1.092121 2.473997 3.769976 2.454305 1.790982 12 H 2.335559 1.790982 3.074465 4.129895 2.297141 13 H 4.181456 4.295954 2.447409 3.968828 4.633244 14 H 3.401988 3.791883 3.078219 4.076631 3.442157 15 H 2.751788 4.440443 4.076631 3.078219 2.625066 16 H 3.466531 5.074577 3.968827 2.447409 3.833068 11 12 13 14 15 11 H 0.000000 12 H 2.981733 0.000000 13 H 5.074577 3.833068 0.000000 14 H 4.440442 2.625066 1.839665 0.000000 15 H 3.791883 3.442159 3.122320 2.158109 0.000000 16 H 4.295954 4.633245 2.949120 3.122322 1.839665 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): 4.4153553 3.5238705 2.2557005 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6629056741 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.515182156 A.U. after 12 cycles Convg = 0.4266D-08 -V/T = 2.0063 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 8.89D+01 5.68D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D+01 7.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.78D-02 5.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-05 1.65D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-08 2.50D-05. 18 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-11 6.72D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.79D-15 1.30D-08. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 62.68 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 -0.028351765 0.000158933 0.000671273 2 6 -0.002622656 0.000659472 -0.000607440 3 6 0.018588449 -0.000644766 0.000431492 4 6 -0.018588447 -0.000644779 0.000431537 5 6 0.002622652 0.000659475 -0.000607463 6 6 0.028351769 0.000158946 0.000671176 7 1 -0.001396679 0.000282316 0.000066299 8 1 0.000558201 -0.000311852 0.000148485 9 1 -0.000558201 -0.000311852 0.000148486 10 1 0.000159310 -0.000114417 -0.000491320 11 1 0.001396677 0.000282317 0.000066295 12 1 -0.000159311 -0.000114418 -0.000491320 13 1 0.002389399 -0.000166597 0.000167028 14 1 -0.000087650 0.000136912 -0.000385781 15 1 0.000087652 0.000136909 -0.000385782 16 1 -0.002389400 -0.000166598 0.000167036 ------------------------------------------------------------------- Cartesian Forces: Max 0.028351769 RMS 0.006972562 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= -0.0017901712 Current lowest Hessian eigenvalue = 0.0001589910 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 = 0.29928 NET REACTION COORDINATE UP TO THIS POINT = 2.39420 # 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 0.901425 -1.232318 0.193134 2 6 0 1.421091 0.016899 -0.409957 3 6 0 1.295746 1.217038 0.186166 4 6 0 -1.295746 1.217037 0.186168 5 6 0 -1.421092 0.016898 -0.409954 6 6 0 -0.901424 -1.232318 0.193137 7 1 0 1.221769 -2.137154 -0.329509 8 1 0 1.661358 -0.013360 -1.473013 9 1 0 -1.661362 -0.013362 -1.473008 10 1 0 -1.146623 -1.321628 1.256003 11 1 0 -1.221770 -2.137155 -0.329505 12 1 0 1.146627 -1.321629 1.255999 13 1 0 1.501941 2.147358 -0.334298 14 1 0 1.078369 1.305521 1.245792 15 1 0 -1.078367 1.305522 1.245794 16 1 0 -1.501942 2.147358 -0.334295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481322 0.000000 3 C 2.480903 1.345886 0.000000 4 C 3.290433 3.029340 2.591493 0.000000 5 C 2.705243 2.842183 3.029341 1.345886 0.000000 6 C 1.802849 2.705243 3.290433 2.480903 1.481322 7 H 1.092934 2.164751 3.394407 4.225448 3.410444 8 H 2.199864 1.090289 2.097719 3.607108 3.260752 9 H 3.290860 3.260752 3.607108 2.097719 1.090289 10 H 2.309148 3.340693 3.681649 2.758914 2.154622 11 H 2.366398 3.410445 4.225448 3.394407 2.164751 12 H 1.094433 2.154622 2.758914 3.681651 3.340694 13 H 3.472897 2.133335 1.085769 2.993900 3.617832 14 H 2.753185 2.125915 1.085307 2.601356 3.263334 15 H 3.386488 3.263334 2.601356 1.085307 2.125915 16 H 4.180498 3.617831 2.993900 1.085769 2.133335 6 7 8 9 10 6 C 0.000000 7 H 2.366398 0.000000 8 H 3.290861 2.451803 0.000000 9 H 2.199864 3.759060 3.322719 0.000000 10 H 1.094433 2.964492 4.128419 3.069857 0.000000 11 H 1.092934 2.443539 3.759061 2.451803 1.784535 12 H 2.309148 1.784535 3.069857 4.128419 2.293250 13 H 4.180498 4.293666 2.447609 3.996480 4.645192 14 H 3.386487 3.788687 3.077535 4.078903 3.442761 15 H 2.753185 4.429924 4.078903 3.077535 2.628056 16 H 3.472897 5.076975 3.996479 2.447609 3.832645 11 12 13 14 15 11 H 0.000000 12 H 2.964491 0.000000 13 H 5.076975 3.832645 0.000000 14 H 4.429923 2.628056 1.839779 0.000000 15 H 3.788687 3.442764 3.140599 2.156735 0.000000 16 H 4.293666 4.645194 3.003883 3.140601 1.839779 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): 4.4197618 3.5276810 2.2577690 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8616443564 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.519470150 A.U. after 12 cycles Convg = 0.4575D-08 -V/T = 2.0062 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D+01 5.55D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D+01 7.37D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.42D-02 5.49D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-08 2.62D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-11 6.75D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-15 1.31D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 61.57 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 -0.026680727 0.000564054 0.000527176 2 6 -0.002947440 0.000301290 -0.000569849 3 6 0.018474291 -0.000663944 0.000499524 4 6 -0.018474289 -0.000663957 0.000499568 5 6 0.002947437 0.000301292 -0.000569874 6 6 0.026680730 0.000564065 0.000527086 7 1 -0.001388589 0.000302948 0.000038839 8 1 0.000592055 -0.000374970 0.000178582 9 1 -0.000592055 -0.000374970 0.000178583 10 1 0.000268196 -0.000092374 -0.000493891 11 1 0.001388588 0.000302948 0.000038835 12 1 -0.000268197 -0.000092375 -0.000493891 13 1 0.002619730 -0.000233333 0.000200431 14 1 0.000014525 0.000196332 -0.000380779 15 1 -0.000014523 0.000196329 -0.000380780 16 1 -0.002619731 -0.000233334 0.000200440 ------------------------------------------------------------------- Cartesian Forces: Max 0.026680730 RMS 0.006688174 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 = 0.29927 NET REACTION COORDINATE UP TO THIS POINT = 2.69347 # 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 0.876826 -1.231596 0.193480 2 6 0 1.418177 0.017088 -0.410460 3 6 0 1.313526 1.216330 0.186608 4 6 0 -1.313526 1.216330 0.186611 5 6 0 -1.418179 0.017087 -0.410456 6 6 0 -0.876825 -1.231597 0.193483 7 1 0 1.206346 -2.133889 -0.329355 8 1 0 1.668293 -0.017892 -1.471074 9 1 0 -1.668296 -0.017893 -1.471070 10 1 0 -1.143537 -1.322623 1.251787 11 1 0 -1.206346 -2.133889 -0.329350 12 1 0 1.143542 -1.322624 1.251783 13 1 0 1.533205 2.144653 -0.332118 14 1 0 1.078952 1.308075 1.242332 15 1 0 -1.078950 1.308075 1.242334 16 1 0 -1.533207 2.144652 -0.332116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488965 0.000000 3 C 2.486584 1.343735 0.000000 4 C 3.284818 3.042512 2.627051 0.000000 5 C 2.681603 2.836356 3.042512 1.343735 0.000000 6 C 1.753651 2.681603 3.284818 2.486584 1.488965 7 H 1.093650 2.162903 3.391411 4.223735 3.394319 8 H 2.206862 1.090267 2.096920 3.628011 3.263807 9 H 3.274362 3.263807 3.628011 2.096920 1.090267 10 H 2.282579 3.334707 3.690264 2.758583 2.152511 11 H 2.329611 3.394320 4.223735 3.391411 2.162903 12 H 1.095184 2.152511 2.758583 3.690265 3.334708 13 H 3.479388 2.132112 1.085872 3.038871 3.639140 14 H 2.755155 2.124487 1.085355 2.616661 3.260985 15 H 3.372697 3.260985 2.616660 1.085355 2.124487 16 H 4.181335 3.639139 3.038871 1.085872 2.132112 6 7 8 9 10 6 C 0.000000 7 H 2.329611 0.000000 8 H 3.274363 2.448338 0.000000 9 H 2.206862 3.747601 3.336589 0.000000 10 H 1.095184 2.946203 4.125855 3.064578 0.000000 11 H 1.093650 2.412692 3.747603 2.448338 1.778227 12 H 2.282579 1.778227 3.064578 4.125855 2.287079 13 H 4.181334 4.291009 2.447870 4.027831 4.657865 14 H 3.372696 3.785966 3.077025 4.082660 3.443853 15 H 2.755155 4.420396 4.082660 3.077025 2.631508 16 H 3.479388 5.080459 4.027830 2.447870 3.831786 11 12 13 14 15 11 H 0.000000 12 H 2.946202 0.000000 13 H 5.080459 3.831786 0.000000 14 H 4.420395 2.631509 1.839864 0.000000 15 H 3.785966 3.443855 3.162612 2.157902 0.000000 16 H 4.291009 4.657866 3.066411 3.162613 1.839864 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): 4.4256665 3.5281803 2.2587886 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0637833707 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.523520397 A.U. after 12 cycles Convg = 0.4926D-08 -V/T = 2.0062 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D+01 5.43D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D+01 7.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-02 5.64D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.44D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-08 2.75D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-11 6.25D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.93D-15 1.21D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 60.56 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 -0.023186575 0.000938072 0.000367192 2 6 -0.003051275 0.000003159 -0.000523021 3 6 0.018022050 -0.000704701 0.000547120 4 6 -0.018022048 -0.000704714 0.000547163 5 6 0.003051273 0.000003162 -0.000523046 6 6 0.023186577 0.000938083 0.000367115 7 1 -0.001273726 0.000306458 0.000008275 8 1 0.000594513 -0.000421954 0.000201187 9 1 -0.000594513 -0.000421954 0.000201187 10 1 0.000329948 -0.000062499 -0.000461387 11 1 0.001273725 0.000306458 0.000008273 12 1 -0.000329949 -0.000062502 -0.000461386 13 1 0.002770910 -0.000311848 0.000226637 14 1 0.000138571 0.000253315 -0.000365977 15 1 -0.000138570 0.000253313 -0.000365977 16 1 -0.002770911 -0.000311848 0.000226646 ------------------------------------------------------------------- Cartesian Forces: Max 0.023186577 RMS 0.006070640 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 = 0.29922 NET REACTION COORDINATE UP TO THIS POINT = 2.99268 # 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 0.854057 -1.230433 0.193714 2 6 0 1.414985 0.017003 -0.410978 3 6 0 1.332715 1.215492 0.187164 4 6 0 -1.332715 1.215492 0.187167 5 6 0 -1.414986 0.017002 -0.410975 6 6 0 -0.854055 -1.230433 0.193717 7 1 0 1.191336 -2.130310 -0.329559 8 1 0 1.675871 -0.023363 -1.468781 9 1 0 -1.675875 -0.023365 -1.468777 10 1 0 -1.139683 -1.323290 1.247526 11 1 0 -1.191337 -2.130311 -0.329555 12 1 0 1.139688 -1.323291 1.247522 13 1 0 1.569493 2.140838 -0.329570 14 1 0 1.081364 1.311580 1.238718 15 1 0 -1.081362 1.311580 1.238719 16 1 0 -1.569495 2.140837 -0.329567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495456 0.000000 3 C 2.492329 1.341984 0.000000 4 C 3.280939 3.056798 2.665431 0.000000 5 C 2.659003 2.829972 3.056798 1.341984 0.000000 6 C 1.708112 2.659003 3.280939 2.492329 1.495456 7 H 1.094236 2.160463 3.388419 4.222823 3.377943 8 H 2.212755 1.090247 2.096348 3.650825 3.267107 9 H 3.259056 3.267107 3.650825 2.096348 1.090247 10 H 2.257020 3.327665 3.698991 2.758086 2.150069 11 H 2.295044 3.377943 4.222823 3.388419 2.160463 12 H 1.095773 2.150069 2.758086 3.698993 3.327665 13 H 3.485849 2.131003 1.085975 3.089676 3.663935 14 H 2.757812 2.123377 1.085437 2.634914 3.260243 15 H 3.361504 3.260243 2.634913 1.085437 2.123377 16 H 4.184840 3.663935 3.089676 1.085975 2.131003 6 7 8 9 10 6 C 0.000000 7 H 2.295044 0.000000 8 H 3.259056 2.443732 0.000000 9 H 2.212755 3.736032 3.351747 0.000000 10 H 1.095773 2.927820 4.122558 3.058694 0.000000 11 H 1.094236 2.382673 3.736034 2.443732 1.772324 12 H 2.257020 1.772324 3.058694 4.122558 2.279371 13 H 4.184840 4.287856 2.448037 4.063740 4.671943 14 H 3.361503 3.783939 3.076696 4.088395 3.446109 15 H 2.757813 4.412626 4.088394 3.076696 2.635531 16 H 3.485849 5.085753 4.063739 2.448037 3.830423 11 12 13 14 15 11 H 0.000000 12 H 2.927820 0.000000 13 H 5.085754 3.830423 0.000000 14 H 4.412625 2.635531 1.839963 0.000000 15 H 3.783939 3.446112 3.189707 2.162726 0.000000 16 H 4.287856 4.671944 3.138988 3.189708 1.839963 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): 4.4333455 3.5228744 2.2578336 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2422519956 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527146161 A.U. after 12 cycles Convg = 0.4953D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D+01 5.34D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D+01 7.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.80D-02 5.68D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.30D-05 1.50D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-08 2.84D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-11 5.97D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-15 1.21D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 59.67 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 -0.018040371 0.001215560 0.000215776 2 6 -0.002812469 -0.000177883 -0.000485516 3 6 0.017243556 -0.000759199 0.000565335 4 6 -0.017243554 -0.000759211 0.000565375 5 6 0.002812467 -0.000177881 -0.000485540 6 6 0.018040373 0.001215571 0.000215717 7 1 -0.001046526 0.000287687 -0.000020126 8 1 0.000560714 -0.000439889 0.000208976 9 1 -0.000560714 -0.000439889 0.000208976 10 1 0.000323457 -0.000026810 -0.000389341 11 1 0.001046525 0.000287688 -0.000020127 12 1 -0.000323458 -0.000026813 -0.000389340 13 1 0.002811785 -0.000399351 0.000242822 14 1 0.000288248 0.000299888 -0.000337908 15 1 -0.000288247 0.000299885 -0.000337908 16 1 -0.002811785 -0.000399352 0.000242831 ------------------------------------------------------------------- Cartesian Forces: Max 0.018040373 RMS 0.005179251 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 = 0.29907 NET REACTION COORDINATE UP TO THIS POINT = 3.29175 # 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 0.834513 -1.228808 0.193845 2 6 0 1.411806 0.016721 -0.411565 3 6 0 1.354136 1.214441 0.187857 4 6 0 -1.354136 1.214441 0.187860 5 6 0 -1.411807 0.016720 -0.411562 6 6 0 -0.834512 -1.228808 0.193847 7 1 0 1.177821 -2.126513 -0.330138 8 1 0 1.684050 -0.029746 -1.466226 9 1 0 -1.684053 -0.029748 -1.466222 10 1 0 -1.135726 -1.323476 1.243551 11 1 0 -1.177821 -2.126514 -0.330133 12 1 0 1.135730 -1.323476 1.243548 13 1 0 1.611985 2.135488 -0.326684 14 1 0 1.086649 1.316226 1.235013 15 1 0 -1.086647 1.316227 1.235015 16 1 0 -1.611987 2.135487 -0.326682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500377 0.000000 3 C 2.497901 1.340585 0.000000 4 C 3.280196 3.073155 2.708271 0.000000 5 C 2.638903 2.823614 3.073155 1.340585 0.000000 6 C 1.669025 2.638903 3.280195 2.497902 1.500377 7 H 1.094666 2.157506 3.385467 4.223873 3.362477 8 H 2.217047 1.090223 2.095910 3.676217 3.270903 9 H 3.246035 3.270903 3.676218 2.095910 1.090223 10 H 2.234432 3.320460 3.708763 2.757392 2.147497 11 H 2.264932 3.362478 4.223873 3.385467 2.157506 12 H 1.096162 2.147497 2.757392 3.708765 3.320461 13 H 3.491976 2.129894 1.086078 3.148167 3.693197 14 H 2.761305 2.122654 1.085562 2.657879 3.262240 15 H 3.354414 3.262240 2.657878 1.085562 2.122654 16 H 4.192229 3.693196 3.148167 1.086078 2.129894 6 7 8 9 10 6 C 0.000000 7 H 2.264932 0.000000 8 H 3.246035 2.437908 0.000000 9 H 2.217047 3.725243 3.368103 0.000000 10 H 1.096162 2.910990 4.119195 3.052420 0.000000 11 H 1.094666 2.355641 3.725244 2.437908 1.767237 12 H 2.234432 1.767237 3.052420 4.119195 2.271456 13 H 4.192229 4.284059 2.447854 4.104955 4.688281 14 H 3.354413 3.782918 3.076560 4.096963 3.450660 15 H 2.761305 4.407945 4.096963 3.076560 2.640173 16 H 3.491976 5.093887 4.104954 2.447853 3.828430 11 12 13 14 15 11 H 0.000000 12 H 2.910989 0.000000 13 H 5.093887 3.828431 0.000000 14 H 4.407944 2.640173 1.840126 0.000000 15 H 3.782918 3.450662 3.223772 2.173296 0.000000 16 H 4.284059 4.688283 3.223971 3.223773 1.840126 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): 4.4429864 3.5080807 2.2534904 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3482109140 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.530224310 A.U. after 12 cycles Convg = 0.4139D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D+01 5.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D+01 7.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-02 5.61D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.14D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-08 2.88D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-11 6.11D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-15 1.25D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 58.95 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 -0.012016835 0.001330132 0.000103505 2 6 -0.002127989 -0.000200312 -0.000473451 3 6 0.016136088 -0.000808350 0.000543119 4 6 -0.016136086 -0.000808362 0.000543157 5 6 0.002127987 -0.000200311 -0.000473473 6 6 0.012016835 0.001330143 0.000103468 7 1 -0.000735254 0.000244551 -0.000037548 8 1 0.000490365 -0.000415668 0.000192863 9 1 -0.000490366 -0.000415668 0.000192864 10 1 0.000247029 0.000012001 -0.000283564 11 1 0.000735252 0.000244550 -0.000037548 12 1 -0.000247029 0.000011997 -0.000283564 13 1 0.002706027 -0.000485651 0.000246622 14 1 0.000460375 0.000323300 -0.000291540 15 1 -0.000460374 0.000323298 -0.000291540 16 1 -0.002706028 -0.000485652 0.000246631 ------------------------------------------------------------------- Cartesian Forces: Max 0.016136088 RMS 0.004190829 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 = 0.29874 NET REACTION COORDINATE UP TO THIS POINT = 3.59049 # 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 0.819937 -1.226797 0.193910 2 6 0 1.409327 0.016380 -0.412300 3 6 0 1.378231 1.213111 0.188694 4 6 0 -1.378231 1.213111 0.188697 5 6 0 -1.409328 0.016380 -0.412297 6 6 0 -0.819936 -1.226797 0.193913 7 1 0 1.167319 -2.122768 -0.330929 8 1 0 1.692474 -0.036621 -1.463746 9 1 0 -1.692477 -0.036623 -1.463741 10 1 0 -1.132592 -1.322946 1.240329 11 1 0 -1.167319 -2.122769 -0.330924 12 1 0 1.132597 -1.322947 1.240325 13 1 0 1.660472 2.128325 -0.323635 14 1 0 1.096268 1.321942 1.231506 15 1 0 -1.096265 1.321942 1.231508 16 1 0 -1.660473 2.128324 -0.323632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503450 0.000000 3 C 2.502973 1.339524 0.000000 4 C 3.284071 3.092546 2.756463 0.000000 5 C 2.623471 2.818654 3.092546 1.339524 0.000000 6 C 1.639873 2.623471 3.284071 2.502973 1.503450 7 H 1.094940 2.154332 3.382688 4.228229 3.349878 8 H 2.219383 1.090192 2.095504 3.704271 3.275595 9 H 3.236750 3.275595 3.704272 2.095504 1.090192 10 H 2.217343 3.314564 3.720451 2.756420 2.145122 11 H 2.242187 3.349878 4.228229 3.382688 2.154332 12 H 1.096351 2.145122 2.756420 3.720453 3.314564 13 H 3.497313 2.128672 1.086166 3.214625 3.727176 14 H 2.765688 2.122403 1.085728 2.687460 3.268729 15 H 3.353284 3.268729 2.687459 1.085728 2.122403 16 H 4.204418 3.727176 3.214626 1.086166 2.128672 6 7 8 9 10 6 C 0.000000 7 H 2.242187 0.000000 8 H 3.236751 2.431269 0.000000 9 H 2.219383 3.716678 3.384951 0.000000 10 H 1.096351 2.897958 4.116752 3.046325 0.000000 11 H 1.094940 2.334638 3.716680 2.431269 1.763451 12 H 2.217343 1.763451 3.046325 4.116752 2.265189 13 H 4.204418 4.279608 2.447013 4.150796 4.707278 14 H 3.353283 3.783157 3.076611 4.109398 3.458804 15 H 2.765689 4.408066 4.109398 3.076611 2.645152 16 H 3.497313 5.105707 4.150796 2.447013 3.825689 11 12 13 14 15 11 H 0.000000 12 H 2.897957 0.000000 13 H 5.105708 3.825690 0.000000 14 H 4.408066 2.645152 1.840392 0.000000 15 H 3.783157 3.458806 3.266240 2.192533 0.000000 16 H 4.279608 4.707279 3.320945 3.266241 1.840392 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): 4.4543387 3.4800310 2.2442149 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3153746180 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.532758297 A.U. after 12 cycles Convg = 0.3362D-08 -V/T = 2.0059 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D+01 5.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D+01 7.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-02 5.47D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-08 2.89D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-11 6.14D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.94D-15 1.25D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 58.42 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 -0.006650212 0.001267915 0.000052790 2 6 -0.001050340 -0.000085464 -0.000483821 3 6 0.014737774 -0.000833714 0.000476620 4 6 -0.014737771 -0.000833724 0.000476653 5 6 0.001050339 -0.000085463 -0.000483839 6 6 0.006650211 0.001267926 0.000052773 7 1 -0.000422895 0.000184821 -0.000034191 8 1 0.000395019 -0.000347998 0.000146809 9 1 -0.000395020 -0.000347998 0.000146809 10 1 0.000138180 0.000049162 -0.000168924 11 1 0.000422893 0.000184821 -0.000034189 12 1 -0.000138180 0.000049158 -0.000168925 13 1 0.002438554 -0.000542942 0.000234321 14 1 0.000631001 0.000308223 -0.000223607 15 1 -0.000631000 0.000308221 -0.000223607 16 1 -0.002438554 -0.000542943 0.000234328 ------------------------------------------------------------------- Cartesian Forces: Max 0.014737774 RMS 0.003370873 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 = 0.29840 NET REACTION COORDINATE UP TO THIS POINT = 3.88889 # 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 0.810893 -1.224577 0.193979 2 6 0 1.408452 0.016138 -0.413241 3 6 0 1.404400 1.211494 0.189631 4 6 0 -1.404400 1.211494 0.189634 5 6 0 -1.408453 0.016138 -0.413238 6 6 0 -0.810892 -1.224577 0.193982 7 1 0 1.160660 -2.119457 -0.331495 8 1 0 1.700412 -0.043144 -1.461905 9 1 0 -1.700416 -0.043146 -1.461901 10 1 0 -1.130839 -1.321504 1.238187 11 1 0 -1.160661 -2.119457 -0.331490 12 1 0 1.130843 -1.321505 1.238183 13 1 0 1.711805 2.119708 -0.320747 14 1 0 1.111188 1.328019 1.228710 15 1 0 -1.111185 1.328019 1.228712 16 1 0 -1.711807 2.119707 -0.320744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505047 0.000000 3 C 2.507331 1.338786 0.000000 4 C 3.292716 3.115200 2.808799 0.000000 5 C 2.614112 2.816906 3.115200 1.338786 0.000000 6 C 1.621786 2.614112 3.292716 2.507331 1.505047 7 H 1.095112 2.151476 3.380268 4.236312 3.341824 8 H 2.220130 1.090161 2.095069 3.733839 3.281503 9 H 3.231778 3.281503 3.733840 2.095069 1.090161 10 H 2.206828 3.311269 3.734030 2.755064 2.143259 11 H 2.227993 3.341825 4.236312 3.380268 2.151476 12 H 1.096415 2.143259 2.755064 3.734032 3.311269 13 H 3.501546 2.127341 1.086203 3.285738 3.764250 14 H 2.770666 2.122593 1.085927 2.724232 3.281100 15 H 3.358691 3.281100 2.724231 1.085927 2.122593 16 H 4.220567 3.764250 3.285739 1.086203 2.127341 6 7 8 9 10 6 C 0.000000 7 H 2.227993 0.000000 8 H 3.231779 2.424919 0.000000 9 H 2.220130 3.711420 3.400828 0.000000 10 H 1.096415 2.889913 4.115906 3.041232 0.000000 11 H 1.095112 2.321321 3.711422 2.424919 1.761109 12 H 2.206828 1.761109 3.041232 4.115906 2.261682 13 H 4.220567 4.274856 2.445465 4.198026 4.727879 14 H 3.358690 3.784412 3.076798 4.126087 3.470842 15 H 2.770666 4.413685 4.126087 3.076798 2.649613 16 H 3.501546 5.120712 4.198025 2.445465 3.822267 11 12 13 14 15 11 H 0.000000 12 H 2.889912 0.000000 13 H 5.120713 3.822267 0.000000 14 H 4.413685 2.649614 1.840742 0.000000 15 H 3.784412 3.470844 3.316153 2.222373 0.000000 16 H 4.274856 4.727880 3.423613 3.316154 1.840742 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): 4.4666150 3.4384842 2.2297273 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1087309513 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.534864419 A.U. after 12 cycles Convg = 0.3378D-08 -V/T = 2.0058 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D+01 5.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D+01 7.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 5.28D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-08 2.86D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-11 6.03D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.79D-15 1.23D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 58.10 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 -0.003211197 0.001132266 0.000051290 2 6 0.000085469 0.000049804 -0.000489071 3 6 0.013182806 -0.000844853 0.000391233 4 6 -0.013182803 -0.000844862 0.000391260 5 6 -0.000085470 0.000049803 -0.000489083 6 6 0.003211196 0.001132276 0.000051287 7 1 -0.000205135 0.000128184 -0.000011155 8 1 0.000297917 -0.000261450 0.000081123 9 1 -0.000297918 -0.000261451 0.000081123 10 1 0.000056869 0.000079322 -0.000081573 11 1 0.000205134 0.000128183 -0.000011153 12 1 -0.000056868 0.000079318 -0.000081574 13 1 0.002067126 -0.000534685 0.000201187 14 1 0.000756517 0.000251415 -0.000143044 15 1 -0.000756516 0.000251414 -0.000143043 16 1 -0.002067126 -0.000534686 0.000201193 ------------------------------------------------------------------- Cartesian Forces: Max 0.013182806 RMS 0.002828372 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 = 0.29855 NET REACTION COORDINATE UP TO THIS POINT = 4.18744 # 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 0.805881 -1.222216 0.194098 2 6 0 1.409595 0.016032 -0.414382 3 6 0 1.431590 1.209600 0.190610 4 6 0 -1.431590 1.209600 0.190613 5 6 0 -1.409596 0.016032 -0.414379 6 6 0 -0.805880 -1.222216 0.194100 7 1 0 1.156958 -2.116731 -0.331398 8 1 0 1.707250 -0.048727 -1.461107 9 1 0 -1.707254 -0.048729 -1.461103 10 1 0 -1.130088 -1.319112 1.237021 11 1 0 -1.156958 -2.116732 -0.331393 12 1 0 1.130093 -1.319113 1.237017 13 1 0 1.762114 2.110486 -0.318258 14 1 0 1.131132 1.333410 1.227007 15 1 0 -1.131129 1.333410 1.227008 16 1 0 -1.762116 2.110485 -0.318255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505980 0.000000 3 C 2.511026 1.338321 0.000000 4 C 3.304545 3.140534 2.863180 0.000000 5 C 2.609951 2.819192 3.140535 1.338321 0.000000 6 C 1.611762 2.609951 3.304545 2.511026 1.505980 7 H 1.095243 2.149277 3.378224 4.247064 3.338078 8 H 2.220190 1.090150 2.094647 3.763494 3.288551 9 H 3.229955 3.288551 3.763494 2.094647 1.090150 10 H 2.201149 3.310549 3.748540 2.753226 2.141927 11 H 2.220144 3.338078 4.247064 3.378223 2.149277 12 H 1.096441 2.141928 2.753227 3.748542 3.310550 13 H 3.504824 2.126087 1.086181 3.357126 3.802069 14 H 2.775592 2.123012 1.086150 2.767125 3.299231 15 H 3.368996 3.299231 2.767125 1.086150 2.123012 16 H 4.238397 3.802069 3.357126 1.086181 2.126087 6 7 8 9 10 6 C 0.000000 7 H 2.220144 0.000000 8 H 3.229955 2.419856 0.000000 9 H 2.220190 3.708985 3.414504 0.000000 10 H 1.096441 2.885604 4.116341 3.037576 0.000000 11 H 1.095243 2.313916 3.708987 2.419857 1.759784 12 H 2.201149 1.759784 3.037576 4.116341 2.260181 13 H 4.238397 4.270334 2.443628 4.243209 4.748249 14 H 3.368996 3.785863 3.077039 4.146405 3.485554 15 H 2.775592 4.423510 4.146404 3.077039 2.652541 16 H 3.504824 5.137170 4.243208 2.443628 3.818439 11 12 13 14 15 11 H 0.000000 12 H 2.885603 0.000000 13 H 5.137171 3.818440 0.000000 14 H 4.423510 2.652542 1.841149 0.000000 15 H 3.785863 3.485556 3.370838 2.262261 0.000000 16 H 4.270334 4.748251 3.524230 3.370839 1.841149 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): 4.4794039 3.3874825 2.2114966 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7623068256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.536661883 A.U. after 11 cycles Convg = 0.3805D-08 -V/T = 2.0058 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D+01 5.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D+01 7.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-02 5.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-08 2.82D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-11 5.83D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-15 1.21D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 57.94 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 -0.001518698 0.001046579 0.000064999 2 6 0.000919146 0.000115428 -0.000475606 3 6 0.011627780 -0.000870129 0.000321319 4 6 -0.011627777 -0.000870137 0.000321340 5 6 -0.000919148 0.000115426 -0.000475613 6 6 0.001518698 0.001046588 0.000065004 7 1 -0.000097152 0.000088909 0.000017204 8 1 0.000213836 -0.000186550 0.000020900 9 1 -0.000213837 -0.000186551 0.000020900 10 1 0.000022902 0.000100892 -0.000032797 11 1 0.000097151 0.000088909 0.000017207 12 1 -0.000022901 0.000100888 -0.000032798 13 1 0.001694131 -0.000467911 0.000155025 14 1 0.000813987 0.000172786 -0.000071058 15 1 -0.000813987 0.000172785 -0.000071057 16 1 -0.001694130 -0.000467912 0.000155030 ------------------------------------------------------------------- Cartesian Forces: Max 0.011627780 RMS 0.002453542 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 = 0.29894 NET REACTION COORDINATE UP TO THIS POINT = 4.48638 # 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 0.803060 -1.219611 0.194280 2 6 0 1.412498 0.015996 -0.415698 3 6 0 1.459165 1.207388 0.191605 4 6 0 -1.459165 1.207388 0.191608 5 6 0 -1.412499 0.015995 -0.415695 6 6 0 -0.803059 -1.219611 0.194282 7 1 0 1.154779 -2.114453 -0.330479 8 1 0 1.712723 -0.053338 -1.461413 9 1 0 -1.712727 -0.053340 -1.461408 10 1 0 -1.129674 -1.315796 1.236541 11 1 0 -1.154780 -2.114454 -0.330474 12 1 0 1.129679 -1.315797 1.236537 13 1 0 1.809590 2.101289 -0.316178 14 1 0 1.155156 1.337384 1.226456 15 1 0 -1.155153 1.337384 1.226458 16 1 0 -1.809592 2.101288 -0.316175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506722 0.000000 3 C 2.514122 1.338063 0.000000 4 C 3.317830 3.167757 2.918330 0.000000 5 C 2.609118 2.824997 3.167757 1.338063 0.000000 6 C 1.606120 2.609118 3.317830 2.514122 1.506722 7 H 1.095363 2.147671 3.376367 4.259097 3.337213 8 H 2.220134 1.090165 2.094323 3.792464 3.296262 9 H 3.229656 3.296262 3.792464 2.094323 1.090165 10 H 2.197959 3.311525 3.763036 2.750801 2.140920 11 H 2.215683 3.337213 4.259097 3.376367 2.147671 12 H 1.096463 2.140920 2.750802 3.763038 3.311526 13 H 3.507428 2.125096 1.086140 3.426611 3.839298 14 H 2.779853 2.123432 1.086387 2.814691 3.321984 15 H 3.382044 3.321984 2.814690 1.086387 2.123432 16 H 4.256159 3.839298 3.426612 1.086140 2.125096 6 7 8 9 10 6 C 0.000000 7 H 2.215683 0.000000 8 H 3.229656 2.416300 0.000000 9 H 2.220134 3.708070 3.425450 0.000000 10 H 1.096463 2.883077 4.117277 3.035239 0.000000 11 H 1.095363 2.309559 3.708071 2.416300 1.758983 12 H 2.197958 1.758983 3.035239 4.117277 2.259352 13 H 4.256159 4.266317 2.442000 4.284938 4.767251 14 H 3.382043 3.786717 3.077276 4.169350 3.501416 15 H 2.779853 4.435654 4.169349 3.077276 2.653322 16 H 3.507428 5.153656 4.284937 2.442000 3.814404 11 12 13 14 15 11 H 0.000000 12 H 2.883076 0.000000 13 H 5.153657 3.814405 0.000000 14 H 4.435653 2.653322 1.841618 0.000000 15 H 3.786717 3.501418 3.428262 2.310309 0.000000 16 H 4.266317 4.767252 3.619181 3.428263 1.841618 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): 4.4930989 3.3314576 2.1913107 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3364502343 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.538219083 A.U. after 10 cycles Convg = 0.8148D-08 -V/T = 2.0058 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.61D+01 5.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D+01 6.96D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.60D-02 4.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-08 2.78D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-11 5.57D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.42D-15 1.25D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 57.88 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 -0.000771829 0.001022027 0.000079951 2 6 0.001357357 0.000128800 -0.000457015 3 6 0.010163291 -0.000911107 0.000272231 4 6 -0.010163290 -0.000911113 0.000272247 5 6 -0.001357357 0.000128797 -0.000457019 6 6 0.000771829 0.001022035 0.000079960 7 1 -0.000053741 0.000066265 0.000040109 8 1 0.000143589 -0.000131637 -0.000020437 9 1 -0.000143588 -0.000131638 -0.000020438 10 1 0.000015675 0.000115534 -0.000008569 11 1 0.000053740 0.000066264 0.000040113 12 1 -0.000015674 0.000115531 -0.000008571 13 1 0.001379211 -0.000386543 0.000113408 14 1 0.000815452 0.000096664 -0.000019692 15 1 -0.000815452 0.000096663 -0.000019691 16 1 -0.001379210 -0.000386544 0.000113411 ------------------------------------------------------------------- Cartesian Forces: Max 0.010163291 RMS 0.002147783 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 = 0.29916 NET REACTION COORDINATE UP TO THIS POINT = 4.78553 # 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 0.801324 -1.216652 0.194538 2 6 0 1.416621 0.015980 -0.417193 3 6 0 1.486823 1.204799 0.192615 4 6 0 -1.486823 1.204798 0.192618 5 6 0 -1.416622 0.015979 -0.417190 6 6 0 -0.801323 -1.216652 0.194541 7 1 0 1.153227 -2.112418 -0.328760 8 1 0 1.716705 -0.057121 -1.462726 9 1 0 -1.716709 -0.057122 -1.462722 10 1 0 -1.129232 -1.311566 1.236533 11 1 0 -1.153227 -2.112418 -0.328755 12 1 0 1.129237 -1.311567 1.236529 13 1 0 1.854109 2.092314 -0.314380 14 1 0 1.182344 1.339660 1.226954 15 1 0 -1.182342 1.339660 1.226956 16 1 0 -1.854111 2.092313 -0.314376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507378 0.000000 3 C 2.516612 1.337940 0.000000 4 C 3.331522 3.196114 2.973647 0.000000 5 C 2.610148 2.833242 3.196114 1.337940 0.000000 6 C 1.602646 2.610148 3.331522 2.516612 1.507378 7 H 1.095478 2.146456 3.374469 4.271489 3.337966 8 H 2.220127 1.090199 2.094145 3.820366 3.303972 9 H 3.229785 3.303972 3.820367 2.094145 1.090199 10 H 2.195861 3.313390 3.776983 2.747675 2.140039 11 H 2.212804 3.337966 4.271489 3.374469 2.146456 12 H 1.096486 2.140039 2.747676 3.776985 3.313391 13 H 3.509503 2.124413 1.086106 3.493789 3.875489 14 H 2.783126 2.123731 1.086625 2.865745 3.348129 15 H 3.396402 3.348128 2.865745 1.086625 2.123731 16 H 4.273122 3.875489 3.493789 1.086106 2.124413 6 7 8 9 10 6 C 0.000000 7 H 2.212804 0.000000 8 H 3.229785 2.414049 0.000000 9 H 2.220127 3.707646 3.433414 0.000000 10 H 1.096486 2.881167 4.118130 3.033931 0.000000 11 H 1.095478 2.306454 3.707648 2.414049 1.758428 12 H 2.195861 1.758428 3.033931 4.118130 2.258468 13 H 4.273122 4.262770 2.440830 4.323136 4.784564 14 H 3.396402 3.786547 3.077486 4.194028 3.517453 15 H 2.783126 4.448817 4.194027 3.077486 2.651775 16 H 3.509503 5.169530 4.323135 2.440830 3.810139 11 12 13 14 15 11 H 0.000000 12 H 2.881166 0.000000 13 H 5.169531 3.810140 0.000000 14 H 4.448817 2.651776 1.842136 0.000000 15 H 3.786546 3.517456 3.487440 2.364686 0.000000 16 H 4.262770 4.784566 3.708219 3.487441 1.842136 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): 4.5082597 3.2733913 2.1704347 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8778178492 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.539573229 A.U. after 11 cycles Convg = 0.3216D-08 -V/T = 2.0059 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.57D+01 5.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D+01 6.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-02 4.81D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-08 2.72D-05. 15 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-11 5.29D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-15 1.27D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 57.87 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 -0.000433079 0.001011265 0.000097373 2 6 0.001484878 0.000131847 -0.000443918 3 6 0.008824535 -0.000948209 0.000235956 4 6 -0.008824535 -0.000948213 0.000235968 5 6 -0.001484877 0.000131843 -0.000443921 6 6 0.000433079 0.001011273 0.000097384 7 1 -0.000036366 0.000053761 0.000055691 8 1 0.000084123 -0.000091052 -0.000044949 9 1 -0.000084123 -0.000091053 -0.000044950 10 1 0.000015873 0.000124750 0.000003879 11 1 0.000036365 0.000053760 0.000055695 12 1 -0.000015872 0.000124746 0.000003877 13 1 0.001128269 -0.000316862 0.000083637 14 1 0.000785218 0.000034504 0.000012319 15 1 -0.000785219 0.000034504 0.000012320 16 1 -0.001128268 -0.000316863 0.000083639 ------------------------------------------------------------------- Cartesian Forces: Max 0.008824535 RMS 0.001876444 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 = 0.29924 NET REACTION COORDINATE UP TO THIS POINT = 5.08477 # 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 0.800148 -1.213307 0.194899 2 6 0 1.421425 0.015993 -0.418893 3 6 0 1.514428 1.201791 0.193648 4 6 0 -1.514428 1.201791 0.193651 5 6 0 -1.421426 0.015992 -0.418890 6 6 0 -0.800147 -1.213307 0.194902 7 1 0 1.151927 -2.110483 -0.326300 8 1 0 1.719006 -0.060142 -1.464969 9 1 0 -1.719010 -0.060144 -1.464965 10 1 0 -1.128676 -1.306426 1.236885 11 1 0 -1.151928 -2.110483 -0.326294 12 1 0 1.128681 -1.306428 1.236881 13 1 0 1.896072 2.083542 -0.312749 14 1 0 1.212169 1.340203 1.228403 15 1 0 -1.212167 1.340203 1.228405 16 1 0 -1.896074 2.083541 -0.312746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507947 0.000000 3 C 2.518511 1.337899 0.000000 4 C 3.345140 3.224990 3.028857 0.000000 5 C 2.612145 2.842850 3.224990 1.337899 0.000000 6 C 1.600295 2.612145 3.345139 2.518511 1.507947 7 H 1.095592 2.145484 3.372375 4.283802 3.339553 8 H 2.220192 1.090242 2.094120 3.846894 3.310950 9 H 3.229720 3.310950 3.846895 2.094120 1.090242 10 H 2.194258 3.315631 3.790185 2.743774 2.139178 11 H 2.210694 3.339554 4.283802 3.372375 2.145484 12 H 1.096508 2.139178 2.743775 3.790187 3.315632 13 H 3.511120 2.123986 1.086082 3.558853 3.910476 14 H 2.785373 2.123889 1.086847 2.919624 3.376822 15 H 3.411445 3.376822 2.919623 1.086847 2.123889 16 H 4.289116 3.910475 3.558854 1.086082 2.123986 6 7 8 9 10 6 C 0.000000 7 H 2.210694 0.000000 8 H 3.229720 2.412891 0.000000 9 H 2.220192 3.707119 3.438016 0.000000 10 H 1.096508 2.879445 4.118560 3.033432 0.000000 11 H 1.095592 2.303855 3.707120 2.412892 1.758004 12 H 2.194258 1.758004 3.033431 4.118560 2.257357 13 H 4.289116 4.259551 2.440153 4.357959 4.800245 14 H 3.411444 3.785229 3.077678 4.219835 3.533309 15 H 2.785372 4.462430 4.219835 3.077678 2.647959 16 H 3.511120 5.184624 4.357958 2.440153 3.805539 11 12 13 14 15 11 H 0.000000 12 H 2.879444 0.000000 13 H 5.184625 3.805540 0.000000 14 H 4.462429 2.647960 1.842668 0.000000 15 H 3.785228 3.533312 3.548078 2.424336 0.000000 16 H 4.259551 4.800247 3.792146 3.548079 1.842668 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): 4.5251594 3.2150258 2.1496039 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4134485990 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540749787 A.U. after 11 cycles Convg = 0.2434D-08 -V/T = 2.0059 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.53D+01 5.10D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D+01 6.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-02 4.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.29D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-08 2.66D-05. 15 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-11 5.01D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-15 1.34D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 57.90 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 -0.000261956 0.000981552 0.000117410 2 6 0.001413763 0.000145334 -0.000433632 3 6 0.007624317 -0.000968537 0.000205664 4 6 -0.007624320 -0.000968540 0.000205672 5 6 -0.001413762 0.000145331 -0.000433634 6 6 0.000261957 0.000981560 0.000117424 7 1 -0.000027462 0.000046146 0.000065232 8 1 0.000031041 -0.000058273 -0.000058218 9 1 -0.000031041 -0.000058274 -0.000058219 10 1 0.000016090 0.000128893 0.000010684 11 1 0.000027461 0.000046146 0.000065237 12 1 -0.000016089 0.000128890 0.000010683 13 1 0.000926898 -0.000261744 0.000062436 14 1 0.000741550 -0.000013369 0.000030410 15 1 -0.000741550 -0.000013369 0.000030411 16 1 -0.000926897 -0.000261745 0.000062437 ------------------------------------------------------------------- Cartesian Forces: Max 0.007624320 RMS 0.001631446 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 = 0.29927 NET REACTION COORDINATE UP TO THIS POINT = 5.38404 # 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 0.799298 -1.209612 0.195396 2 6 0 1.426441 0.016078 -0.420825 3 6 0 1.541925 1.198354 0.194707 4 6 0 -1.541925 1.198353 0.194710 5 6 0 -1.426442 0.016077 -0.420822 6 6 0 -0.799296 -1.209612 0.195399 7 1 0 1.150774 -2.108574 -0.323160 8 1 0 1.719261 -0.062349 -1.468123 9 1 0 -1.719264 -0.062350 -1.468119 10 1 0 -1.128041 -1.300415 1.237541 11 1 0 -1.150775 -2.108575 -0.323155 12 1 0 1.128046 -1.300416 1.237537 13 1 0 1.935800 2.074930 -0.311266 14 1 0 1.244461 1.339034 1.230755 15 1 0 -1.244459 1.339034 1.230757 16 1 0 -1.935801 2.074929 -0.311263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508428 0.000000 3 C 2.519880 1.337905 0.000000 4 C 3.358514 3.253899 3.083850 0.000000 5 C 2.614566 2.852884 3.253899 1.337905 0.000000 6 C 1.598594 2.614566 3.358514 2.519880 1.508428 7 H 1.095705 2.144686 3.370008 4.295880 3.341516 8 H 2.220325 1.090288 2.094236 3.871655 3.316390 9 H 3.229032 3.316390 3.871656 2.094236 1.090288 10 H 2.192931 3.317938 3.802639 2.739094 2.138308 11 H 2.209030 3.341517 4.295881 3.370008 2.144686 12 H 1.096530 2.138308 2.739095 3.802641 3.317939 13 H 3.512344 2.123751 1.086062 3.622011 3.944052 14 H 2.786707 2.123922 1.087047 2.976093 3.407586 15 H 3.427026 3.407586 2.976092 1.087047 2.123922 16 H 4.304147 3.944052 3.622012 1.086062 2.123751 6 7 8 9 10 6 C 0.000000 7 H 2.209030 0.000000 8 H 3.229032 2.412707 0.000000 9 H 2.220325 3.706088 3.438525 0.000000 10 H 1.096530 2.877830 4.118319 3.033636 0.000000 11 H 1.095705 2.301550 3.706090 2.412708 1.757672 12 H 2.192931 1.757672 3.033635 4.118319 2.256086 13 H 4.304146 4.256538 2.439911 4.389279 4.814444 14 H 3.427025 3.782781 3.077865 4.246348 3.549014 15 H 2.786707 4.476361 4.246347 3.077865 2.642024 16 H 3.512344 5.198922 4.389278 2.439911 3.800554 11 12 13 14 15 11 H 0.000000 12 H 2.877829 0.000000 13 H 5.198923 3.800555 0.000000 14 H 4.476360 2.642025 1.843182 0.000000 15 H 3.782780 3.549017 3.610183 2.488920 0.000000 16 H 4.256538 4.814446 3.871601 3.610184 1.843182 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): 4.5437732 3.1574097 2.1292359 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9577466840 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541770036 A.U. after 11 cycles Convg = 0.2034D-08 -V/T = 2.0059 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D+01 5.08D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D+01 6.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-02 4.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.23D-05 1.31D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-08 2.59D-05. 15 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-11 4.81D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-15 1.38D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 57.95 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 -0.000165604 0.000925789 0.000138054 2 6 0.001228208 0.000173536 -0.000420345 3 6 0.006569513 -0.000972232 0.000178315 4 6 -0.006569517 -0.000972234 0.000178319 5 6 -0.001228206 0.000173533 -0.000420347 6 6 0.000165605 0.000925797 0.000138069 7 1 -0.000021184 0.000040826 0.000069938 8 1 -0.000019007 -0.000029342 -0.000063591 9 1 0.000019008 -0.000029343 -0.000063592 10 1 0.000014978 0.000128383 0.000014290 11 1 0.000021183 0.000040826 0.000069942 12 1 -0.000014976 0.000128379 0.000014288 13 1 0.000762775 -0.000217000 0.000045327 14 1 0.000692093 -0.000049958 0.000038003 15 1 -0.000692094 -0.000049958 0.000038003 16 1 -0.000762775 -0.000217000 0.000045328 ------------------------------------------------------------------- Cartesian Forces: Max 0.006569517 RMS 0.001412703 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 = 0.29928 NET REACTION COORDINATE UP TO THIS POINT = 5.68332 # 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 0.798651 -1.205640 0.196057 2 6 0 1.431258 0.016301 -0.423000 3 6 0 1.569293 1.194483 0.195793 4 6 0 -1.569293 1.194483 0.195796 5 6 0 -1.431259 0.016300 -0.422996 6 6 0 -0.798650 -1.205640 0.196059 7 1 0 1.149762 -2.106652 -0.319421 8 1 0 1.716992 -0.063606 -1.472194 9 1 0 -1.716996 -0.063608 -1.472190 10 1 0 -1.127395 -1.293611 1.238464 11 1 0 -1.149763 -2.106652 -0.319416 12 1 0 1.127400 -1.293613 1.238460 13 1 0 1.973467 2.066459 -0.309972 14 1 0 1.279146 1.336176 1.233962 15 1 0 -1.279143 1.336176 1.233965 16 1 0 -1.973469 2.066458 -0.309969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508828 0.000000 3 C 2.520810 1.337935 0.000000 4 C 3.371609 3.282427 3.138587 0.000000 5 C 2.617033 2.862517 3.282427 1.337935 0.000000 6 C 1.597300 2.617033 3.371609 2.520810 1.508828 7 H 1.095818 2.144037 3.367334 4.307691 3.343549 8 H 2.220508 1.090339 2.094465 3.894182 3.319441 9 H 3.227346 3.319441 3.894183 2.094466 1.090339 10 H 2.191804 3.320096 3.814434 2.733687 2.137441 11 H 2.207680 3.343550 4.307691 3.367334 2.144037 12 H 1.096549 2.137441 2.733687 3.814436 3.320097 13 H 3.513245 2.123656 1.086046 3.683381 3.975938 14 H 2.787284 2.123848 1.087225 3.035041 3.440040 15 H 3.443154 3.440040 3.035040 1.087225 2.123848 16 H 4.318256 3.975938 3.683381 1.086046 2.123656 6 7 8 9 10 6 C 0.000000 7 H 2.207680 0.000000 8 H 3.227347 2.413435 0.000000 9 H 2.220508 3.704215 3.433989 0.000000 10 H 1.096549 2.876367 4.117174 3.034499 0.000000 11 H 1.095818 2.299525 3.704217 2.413436 1.757420 12 H 2.191804 1.757420 3.034499 4.117174 2.254795 13 H 4.318256 4.253637 2.440024 4.416725 4.827325 14 H 3.443153 3.779259 3.078049 4.273116 3.564721 15 H 2.787284 4.490618 4.273116 3.078049 2.634166 16 H 3.513245 5.212437 4.416724 2.440024 3.795201 11 12 13 14 15 11 H 0.000000 12 H 2.876366 0.000000 13 H 5.212438 3.795201 0.000000 14 H 4.490617 2.634167 1.843673 0.000000 15 H 3.779259 3.564724 3.673762 2.558289 0.000000 16 H 4.253637 4.827328 3.946936 3.673763 1.843673 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): 4.5639375 3.1012679 2.1096019 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5194827102 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542654108 A.U. after 11 cycles Convg = 0.1414D-08 -V/T = 2.0059 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.44D+01 5.07D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D+01 6.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.21D-02 4.98D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.46D-08 2.51D-05. 15 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-11 4.89D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-15 1.38D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 58.01 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 -0.000108543 0.000850811 0.000156505 2 6 0.000986353 0.000213888 -0.000401220 3 6 0.005662004 -0.000965636 0.000152682 4 6 -0.005662009 -0.000965637 0.000152683 5 6 -0.000986350 0.000213885 -0.000401221 6 6 0.000108545 0.000850820 0.000156522 7 1 -0.000015991 0.000036811 0.000070777 8 1 -0.000065940 -0.000002806 -0.000061593 9 1 0.000065941 -0.000002807 -0.000061594 10 1 0.000012908 0.000124258 0.000015758 11 1 0.000015990 0.000036811 0.000070782 12 1 -0.000012906 0.000124254 0.000015756 13 1 0.000628502 -0.000179825 0.000030681 14 1 0.000642136 -0.000077502 0.000036400 15 1 -0.000642138 -0.000077502 0.000036401 16 1 -0.000628502 -0.000179825 0.000030681 ------------------------------------------------------------------- Cartesian Forces: Max 0.005662009 RMS 0.001221892 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 = 0.29927 NET REACTION COORDINATE UP TO THIS POINT = 5.98259 # 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 0.798131 -1.201477 0.196901 2 6 0 1.435503 0.016734 -0.425405 3 6 0 1.596513 1.190184 0.196898 4 6 0 -1.596513 1.190183 0.196901 5 6 0 -1.435504 0.016733 -0.425402 6 6 0 -0.798130 -1.201477 0.196904 7 1 0 1.148915 -2.104683 -0.315192 8 1 0 1.711713 -0.063743 -1.477164 9 1 0 -1.711717 -0.063745 -1.477160 10 1 0 -1.126808 -1.286134 1.239619 11 1 0 -1.148916 -2.104684 -0.315186 12 1 0 1.126813 -1.286137 1.239615 13 1 0 2.009139 2.058128 -0.308943 14 1 0 1.316188 1.331665 1.237957 15 1 0 -1.316185 1.331665 1.237960 16 1 0 -2.009141 2.058127 -0.308940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509154 0.000000 3 C 2.521399 1.337972 0.000000 4 C 3.384429 3.310192 3.193026 0.000000 5 C 2.619241 2.871007 3.310192 1.337972 0.000000 6 C 1.596261 2.619241 3.384428 2.521399 1.509154 7 H 1.095933 2.143523 3.364332 4.319231 3.345411 8 H 2.220712 1.090396 2.094776 3.913973 3.319285 9 H 3.224321 3.319286 3.913973 2.094776 1.090396 10 H 2.190849 3.321928 3.825689 2.727643 2.136599 11 H 2.206582 3.345412 4.319231 3.364331 2.143523 12 H 1.096564 2.136599 2.727643 3.825691 3.321930 13 H 3.513893 2.123656 1.086031 3.742985 4.005799 14 H 2.787291 2.123689 1.087384 3.096392 3.473848 15 H 3.459906 3.473847 3.096391 1.087384 2.123689 16 H 4.331475 4.005799 3.742985 1.086031 2.123656 6 7 8 9 10 6 C 0.000000 7 H 2.206582 0.000000 8 H 3.224322 2.415028 0.000000 9 H 2.220712 3.701191 3.423430 0.000000 10 H 1.096564 2.875130 4.114894 3.035992 0.000000 11 H 1.095933 2.297830 3.701193 2.415028 1.757252 12 H 2.190849 1.757251 3.035991 4.114894 2.253620 13 H 4.331474 4.250768 2.440397 4.439802 4.839039 14 H 3.459904 3.774750 3.078228 4.299678 3.580656 15 H 2.787290 4.505273 4.299678 3.078228 2.624641 16 H 3.513893 5.225165 4.439801 2.440397 3.789543 11 12 13 14 15 11 H 0.000000 12 H 2.875129 0.000000 13 H 5.225166 3.789544 0.000000 14 H 4.505273 2.624642 1.844135 0.000000 15 H 3.774750 3.580660 3.738775 2.632373 0.000000 16 H 4.250768 4.839042 4.018280 3.738777 1.844135 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): 4.5854467 3.0471680 2.0909059 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1051873299 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543422805 A.U. after 11 cycles Convg = 0.2680D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.39D+01 5.05D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.84D+00 6.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-02 5.11D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-08 2.42D-05. 15 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-11 4.92D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-15 1.34D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 58.08 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 -0.000074805 0.000767394 0.000171105 2 6 0.000729938 0.000261789 -0.000376150 3 6 0.004899985 -0.000955333 0.000128040 4 6 -0.004899991 -0.000955332 0.000128038 5 6 -0.000729936 0.000261786 -0.000376151 6 6 0.000074808 0.000767405 0.000171124 7 1 -0.000011556 0.000033681 0.000068773 8 1 -0.000109031 0.000021806 -0.000052005 9 1 0.000109032 0.000021805 -0.000052005 10 1 0.000010347 0.000117755 0.000015774 11 1 0.000011554 0.000033681 0.000068778 12 1 -0.000010345 0.000117751 0.000015772 13 1 0.000519628 -0.000149007 0.000017957 14 1 0.000603780 -0.000098086 0.000026497 15 1 -0.000603781 -0.000098086 0.000026497 16 1 -0.000519629 -0.000149007 0.000017957 ------------------------------------------------------------------- Cartesian Forces: Max 0.004899991 RMS 0.001060822 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 = 0.29925 NET REACTION COORDINATE UP TO THIS POINT = 6.28184 # 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 0.797691 -1.197225 0.197938 2 6 0 1.438833 0.017449 -0.427998 3 6 0 1.623518 1.185475 0.197993 4 6 0 -1.623518 1.185475 0.197996 5 6 0 -1.438834 0.017448 -0.427994 6 6 0 -0.797690 -1.197225 0.197942 7 1 0 1.148264 -2.102650 -0.310618 8 1 0 1.702856 -0.062537 -1.482988 9 1 0 -1.702860 -0.062538 -1.482984 10 1 0 -1.126341 -1.278164 1.240970 11 1 0 -1.148265 -2.102651 -0.310611 12 1 0 1.126347 -1.278166 1.240966 13 1 0 2.042689 2.049970 -0.308344 14 1 0 1.355875 1.325536 1.242722 15 1 0 -1.355872 1.325536 1.242724 16 1 0 -2.042690 2.049969 -0.308341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509402 0.000000 3 C 2.521756 1.338005 0.000000 4 C 3.396986 3.336787 3.247037 0.000000 5 C 2.620929 2.877667 3.336787 1.338005 0.000000 6 C 1.595381 2.620929 3.396985 2.521755 1.509401 7 H 1.096050 2.143135 3.361000 4.330500 3.346890 8 H 2.220891 1.090464 2.095120 3.930395 3.315061 9 H 3.219591 3.315061 3.930396 2.095120 1.090464 10 H 2.190061 3.323280 3.836541 2.721120 2.135815 11 H 2.205711 3.346891 4.330500 3.361000 2.143136 12 H 1.096573 2.135815 2.721121 3.836544 3.323281 13 H 3.514345 2.123700 1.086017 3.800632 4.033170 14 H 2.787017 2.123506 1.087524 3.160356 3.508958 15 H 3.477605 3.508957 3.160356 1.087524 2.123506 16 H 4.343772 4.033170 3.800633 1.086017 2.123700 6 7 8 9 10 6 C 0.000000 7 H 2.205711 0.000000 8 H 3.219592 2.417455 0.000000 9 H 2.220891 3.696675 3.405716 0.000000 10 H 1.096573 2.874201 4.111211 3.038099 0.000000 11 H 1.096050 2.296528 3.696677 2.417456 1.757175 12 H 2.190061 1.757175 3.038099 4.111212 2.252688 13 H 4.343772 4.247854 2.440893 4.457758 4.849701 14 H 3.477604 3.769407 3.078415 4.325746 3.597311 15 H 2.787017 4.520623 4.325746 3.078415 2.613798 16 H 3.514345 5.237026 4.457757 2.440894 3.783719 11 12 13 14 15 11 H 0.000000 12 H 2.874199 0.000000 13 H 5.237027 3.783720 0.000000 14 H 4.520622 2.613800 1.844539 0.000000 15 H 3.769406 3.597315 3.805369 2.711747 0.000000 16 H 4.247853 4.849704 4.085379 3.805371 1.844539 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): 4.6080094 2.9956244 2.0733234 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7200811392 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.544098868 A.U. after 11 cycles Convg = 0.4123D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D+01 5.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.68D+00 6.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-02 5.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-08 2.41D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-11 4.91D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.99D-15 1.32D-08. Inverted reduced A of dimension 257 with in-core refinement. Isotropic polarizability for W= 0.000000 58.16 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 -0.000054999 0.000685319 0.000183948 2 6 0.000483518 0.000313844 -0.000349079 3 6 0.004288653 -0.000947466 0.000105449 4 6 -0.004288658 -0.000947465 0.000105445 5 6 -0.000483517 0.000313842 -0.000349080 6 6 0.000055002 0.000685331 0.000183969 7 1 -0.000007758 0.000031113 0.000065134 8 1 -0.000151381 0.000045837 -0.000034685 9 1 0.000151382 0.000045835 -0.000034685 10 1 0.000007218 0.000109945 0.000015093 11 1 0.000007756 0.000031113 0.000065140 12 1 -0.000007215 0.000109940 0.000015091 13 1 0.000433064 -0.000123564 0.000006038 14 1 0.000581306 -0.000115031 0.000008093 15 1 -0.000581306 -0.000115030 0.000008092 16 1 -0.000433065 -0.000123564 0.000006037 ------------------------------------------------------------------- Cartesian Forces: Max 0.004288658 RMS 0.000932291 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 = 0.29922 NET REACTION COORDINATE UP TO THIS POINT = 6.58106 # 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 0.797301 -1.192993 0.199180 2 6 0 1.440965 0.018509 -0.430704 3 6 0 1.650203 1.180393 0.199029 4 6 0 -1.650203 1.180393 0.199032 5 6 0 -1.440966 0.018508 -0.430701 6 6 0 -0.797300 -1.192992 0.199183 7 1 0 1.147832 -2.100541 -0.305864 8 1 0 1.689899 -0.059763 -1.489568 9 1 0 -1.689903 -0.059765 -1.489564 10 1 0 -1.126066 -1.269926 1.242481 11 1 0 -1.147833 -2.100542 -0.305857 12 1 0 1.126071 -1.269929 1.242476 13 1 0 2.073900 2.042041 -0.308367 14 1 0 1.398454 1.317840 1.248178 15 1 0 -1.398452 1.317840 1.248180 16 1 0 -2.073902 2.042040 -0.308364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509567 0.000000 3 C 2.521984 1.338028 0.000000 4 C 3.409286 3.361824 3.300406 0.000000 5 C 2.621892 2.881930 3.361824 1.338028 0.000000 6 C 1.594600 2.621892 3.409285 2.521983 1.509567 7 H 1.096169 2.142868 3.357353 4.341479 3.347809 8 H 2.220994 1.090544 2.095452 3.942795 3.306001 9 H 3.212825 3.306001 3.942796 2.095452 1.090544 10 H 2.189460 3.324042 3.847145 2.714327 2.135126 11 H 2.205052 3.347810 4.341480 3.357353 2.142868 12 H 1.096575 2.135126 2.714328 3.847148 3.324044 13 H 3.514648 2.123737 1.086005 3.856013 4.057577 14 H 2.786765 2.123373 1.087650 3.227059 3.545307 15 H 3.496572 3.545307 3.227059 1.087650 2.123373 16 H 4.355094 4.057577 3.856013 1.086005 2.123737 6 7 8 9 10 6 C 0.000000 7 H 2.205052 0.000000 8 H 3.212826 2.420696 0.000000 9 H 2.220994 3.690346 3.379802 0.000000 10 H 1.096575 2.873656 4.105880 3.040802 0.000000 11 H 1.096169 2.295664 3.690349 2.420697 1.757199 12 H 2.189460 1.757199 3.040801 4.105880 2.252136 13 H 4.355093 4.244832 2.441366 4.469790 4.859428 14 H 3.496570 3.763401 3.078633 4.350974 3.615213 15 H 2.786765 4.536953 4.350973 3.078633 2.602069 16 H 3.514648 5.247909 4.469789 2.441367 3.777914 11 12 13 14 15 11 H 0.000000 12 H 2.873655 0.000000 13 H 5.247910 3.777915 0.000000 14 H 4.536952 2.602071 1.844865 0.000000 15 H 3.763400 3.615218 3.873569 2.796907 0.000000 16 H 4.244832 4.859431 4.147802 3.873570 1.844865 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): 4.6313083 2.9470865 2.0569971 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3683925555 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.544704727 A.U. after 11 cycles Convg = 0.5107D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D+01 5.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.53D+00 6.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-02 5.31D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.97D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-08 2.39D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-11 4.88D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D-15 1.26D-08. Inverted reduced A of dimension 257 with in-core refinement. Isotropic polarizability for W= 0.000000 58.24 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 -0.000044966 0.000612515 0.000197927 2 6 0.000262865 0.000366530 -0.000325231 3 6 0.003817578 -0.000945069 0.000085089 4 6 -0.003817583 -0.000945068 0.000085082 5 6 -0.000262864 0.000366527 -0.000325233 6 6 0.000044969 0.000612528 0.000197951 7 1 -0.000004544 0.000028905 0.000060898 8 1 -0.000193431 0.000069532 -0.000008776 9 1 0.000193431 0.000069530 -0.000008776 10 1 0.000003086 0.000101294 0.000014332 11 1 0.000004543 0.000028905 0.000060904 12 1 -0.000003083 0.000101289 0.000014330 13 1 0.000366033 -0.000103047 -0.000004579 14 1 0.000561528 -0.000130662 -0.000019668 15 1 -0.000561529 -0.000130661 -0.000019669 16 1 -0.000366034 -0.000103047 -0.000004580 ------------------------------------------------------------------- Cartesian Forces: Max 0.003817583 RMS 0.000835032 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 = 0.29920 NET REACTION COORDINATE UP TO THIS POINT = 6.88027 # 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 0.796927 -1.188837 0.200631 2 6 0 1.441802 0.019942 -0.433448 3 6 0 1.676489 1.174966 0.199944 4 6 0 -1.676489 1.174966 0.199947 5 6 0 -1.441803 0.019941 -0.433445 6 6 0 -0.796926 -1.188837 0.200634 7 1 0 1.147605 -2.098331 -0.301069 8 1 0 1.672880 -0.055365 -1.496657 9 1 0 -1.672883 -0.055367 -1.496653 10 1 0 -1.126048 -1.261628 1.244114 11 1 0 -1.147606 -2.098331 -0.301061 12 1 0 1.126053 -1.261631 1.244109 13 1 0 2.102848 2.034350 -0.309044 14 1 0 1.443456 1.308696 1.254011 15 1 0 -1.443453 1.308697 1.254013 16 1 0 -2.102850 2.034348 -0.309041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509658 0.000000 3 C 2.522141 1.338038 0.000000 4 C 3.421308 3.385116 3.352978 0.000000 5 C 2.622042 2.883604 3.385116 1.338038 0.000000 6 C 1.593852 2.622042 3.421308 2.522141 1.509658 7 H 1.096292 2.142698 3.353387 4.352125 3.348078 8 H 2.220999 1.090633 2.095753 3.951006 3.292011 9 H 3.203980 3.292011 3.951007 2.095753 1.090633 10 H 2.189061 3.324228 3.857654 2.707445 2.134555 11 H 2.204559 3.348080 4.352126 3.353387 2.142698 12 H 1.096572 2.134555 2.707447 3.857658 3.324229 13 H 3.514844 2.123746 1.085997 3.909092 4.078954 14 H 2.786626 2.123302 1.087771 3.295905 3.582334 15 H 3.516617 3.582333 3.295905 1.087771 2.123302 16 H 4.365478 4.078954 3.909093 1.085997 2.123746 6 7 8 9 10 6 C 0.000000 7 H 2.204559 0.000000 8 H 3.203981 2.424676 0.000000 9 H 2.220999 3.682156 3.345763 0.000000 10 H 1.096572 2.873527 4.098889 3.043994 0.000000 11 H 1.096292 2.295211 3.682160 2.424677 1.757301 12 H 2.189061 1.757301 3.043993 4.098889 2.252101 13 H 4.365477 4.241650 2.441762 4.475877 4.868422 14 H 3.516615 3.756811 3.078875 4.374744 3.634420 15 H 2.786625 4.554086 4.374744 3.078875 2.589867 16 H 3.514844 5.257809 4.475876 2.441763 3.772253 11 12 13 14 15 11 H 0.000000 12 H 2.873525 0.000000 13 H 5.257810 3.772254 0.000000 14 H 4.554085 2.589870 1.845132 0.000000 15 H 3.756810 3.634425 3.942838 2.886909 0.000000 16 H 4.241650 4.868426 4.205698 3.942840 1.845132 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): 4.6552763 2.9016997 2.0419492 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0523210544 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 22972053 trying DSYEV. SCF Done: E(RB3LYP) = -234.545257700 A.U. after 11 cycles Convg = 0.5221D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D+01 4.98D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.37D+00 6.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-02 5.38D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-08 2.42D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-11 4.81D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-15 1.23D-08. Inverted reduced A of dimension 257 with in-core refinement. Isotropic polarizability for W= 0.000000 58.33 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 -0.000043376 0.000553615 0.000211844 2 6 0.000085953 0.000412713 -0.000302297 3 6 0.003439157 -0.000942130 0.000062076 4 6 -0.003439161 -0.000942127 0.000062065 5 6 -0.000085953 0.000412708 -0.000302298 6 6 0.000043380 0.000553629 0.000211871 7 1 -0.000002142 0.000027156 0.000056365 8 1 -0.000227249 0.000090031 0.000024249 9 1 0.000227249 0.000090029 0.000024249 10 1 -0.000001608 0.000091890 0.000013526 11 1 0.000002140 0.000027157 0.000056372 12 1 0.000001611 0.000091884 0.000013524 13 1 0.000314400 -0.000087589 -0.000011914 14 1 0.000546128 -0.000145689 -0.000053858 15 1 -0.000546128 -0.000145687 -0.000053858 16 1 -0.000314400 -0.000087590 -0.000011916 ------------------------------------------------------------------- Cartesian Forces: Max 0.003439161 RMS 0.000759483 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 = 0.29921 NET REACTION COORDINATE UP TO THIS POINT = 7.17948 # 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 0.796546 -1.184772 0.202293 2 6 0 1.441432 0.021735 -0.436144 3 6 0 1.702310 1.169235 0.200660 4 6 0 -1.702310 1.169235 0.200663 5 6 0 -1.441433 0.021734 -0.436141 6 6 0 -0.796545 -1.184771 0.202297 7 1 0 1.147528 -2.095992 -0.296334 8 1 0 1.652239 -0.049434 -1.503931 9 1 0 -1.652243 -0.049436 -1.503927 10 1 0 -1.126325 -1.253448 1.245844 11 1 0 -1.147529 -2.095993 -0.296326 12 1 0 1.126331 -1.253452 1.245839 13 1 0 2.129724 2.026889 -0.310350 14 1 0 1.490493 1.298192 1.259904 15 1 0 -1.490491 1.298193 1.259906 16 1 0 -2.129726 2.026887 -0.310348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509682 0.000000 3 C 2.522253 1.338033 0.000000 4 C 3.433021 3.406670 3.404620 0.000000 5 C 2.621413 2.882866 3.406670 1.338034 0.000000 6 C 1.593091 2.621413 3.433020 2.522253 1.509682 7 H 1.096421 2.142590 3.349104 4.362372 3.347690 8 H 2.220902 1.090721 2.096018 3.955224 3.273538 9 H 3.193234 3.273538 3.955225 2.096018 1.090721 10 H 2.188869 3.323937 3.868202 2.700658 2.134117 11 H 2.204172 3.347692 4.362372 3.349103 2.142590 12 H 1.096568 2.134117 2.700660 3.868206 3.323939 13 H 3.514958 2.123726 1.085994 3.959948 4.097515 14 H 2.786613 2.123282 1.087885 3.366395 3.619683 15 H 3.537541 3.619683 3.366395 1.087885 2.123282 16 H 4.375000 4.097515 3.959949 1.085994 2.123726 6 7 8 9 10 6 C 0.000000 7 H 2.204172 0.000000 8 H 3.193235 2.429284 0.000000 9 H 2.220902 3.672245 3.304482 0.000000 10 H 1.096568 2.873778 4.090395 3.047536 0.000000 11 H 1.096421 2.295057 3.672249 2.429286 1.757447 12 H 2.188869 1.757447 3.047535 4.090396 2.252657 13 H 4.374999 4.238284 2.442077 4.476496 4.876905 14 H 3.537539 3.749665 3.079130 4.396778 3.654970 15 H 2.786613 4.571818 4.396777 3.079130 2.577535 16 H 3.514958 5.266756 4.476495 2.442077 3.766848 11 12 13 14 15 11 H 0.000000 12 H 2.873776 0.000000 13 H 5.266757 3.766849 0.000000 14 H 4.571816 2.577537 1.845349 0.000000 15 H 3.749664 3.654976 4.012812 2.980985 0.000000 16 H 4.238284 4.876910 4.259450 4.012814 1.845349 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): 4.6799907 2.8593204 2.0280775 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7709382130 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.545770777 A.U. after 11 cycles Convg = 0.4170D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.17D+01 4.96D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D+00 6.09D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-02 5.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.24D-08 2.47D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-11 4.81D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-15 1.15D-08. Inverted reduced A of dimension 257 with in-core refinement. Isotropic polarizability for W= 0.000000 58.42 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 -0.000045085 0.000506726 0.000224528 2 6 -0.000044976 0.000448837 -0.000278050 3 6 0.003135585 -0.000934719 0.000038359 4 6 -0.003135589 -0.000934715 0.000038344 5 6 0.000044975 0.000448831 -0.000278051 6 6 0.000045089 0.000506741 0.000224557 7 1 -0.000000739 0.000025914 0.000051836 8 1 -0.000251053 0.000106785 0.000060670 9 1 0.000251053 0.000106782 0.000060668 10 1 -0.000005085 0.000083986 0.000012728 11 1 0.000000737 0.000025915 0.000051844 12 1 0.000005089 0.000083980 0.000012725 13 1 0.000274140 -0.000076365 -0.000016521 14 1 0.000539269 -0.000161167 -0.000093556 15 1 -0.000539269 -0.000161165 -0.000093556 16 1 -0.000274141 -0.000076366 -0.000016523 ------------------------------------------------------------------- Cartesian Forces: Max 0.003135589 RMS 0.000700970 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 = 0.29923 NET REACTION COORDINATE UP TO THIS POINT = 7.47870 # 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 0.796153 -1.180796 0.204162 2 6 0 1.440036 0.023851 -0.438709 3 6 0 1.727631 1.163250 0.201099 4 6 0 -1.727631 1.163250 0.201101 5 6 0 -1.440037 0.023850 -0.438706 6 6 0 -0.796151 -1.180795 0.204166 7 1 0 1.147553 -2.093523 -0.291706 8 1 0 1.628559 -0.042109 -1.511072 9 1 0 -1.628563 -0.042112 -1.511068 10 1 0 -1.126872 -1.245477 1.247665 11 1 0 -1.147554 -2.093524 -0.291697 12 1 0 1.126878 -1.245481 1.247659 13 1 0 2.154711 2.019665 -0.312260 14 1 0 1.539323 1.286376 1.265568 15 1 0 -1.539321 1.286377 1.265570 16 1 0 -2.154713 2.019664 -0.312257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509650 0.000000 3 C 2.522343 1.338020 0.000000 4 C 3.444422 3.426617 3.455262 0.000000 5 C 2.620113 2.880072 3.426617 1.338020 0.000000 6 C 1.592304 2.620113 3.444421 2.522342 1.509649 7 H 1.096557 2.142528 3.344535 4.372197 3.346714 8 H 2.220707 1.090804 2.096243 3.955811 3.251246 9 H 3.180859 3.251246 3.955812 2.096243 1.090804 10 H 2.188859 3.323261 3.878847 2.694100 2.133802 11 H 2.203848 3.346716 4.372198 3.344535 2.142528 12 H 1.096562 2.133802 2.694101 3.878852 3.323264 13 H 3.515014 2.123682 1.085993 4.008686 4.113573 14 H 2.786722 2.123297 1.087987 3.438203 3.657199 15 H 3.559208 3.657199 3.438202 1.087987 2.123297 16 H 4.383747 4.113573 4.008687 1.085993 2.123682 6 7 8 9 10 6 C 0.000000 7 H 2.203848 0.000000 8 H 3.180860 2.434445 0.000000 9 H 2.220707 3.660867 3.257122 0.000000 10 H 1.096562 2.874344 4.080579 3.051294 0.000000 11 H 1.096557 2.295107 3.660872 2.434446 1.757625 12 H 2.188859 1.757625 3.051293 4.080580 2.253750 13 H 4.383746 4.234750 2.442314 4.472273 4.885008 14 H 3.559206 3.741965 3.079378 4.417023 3.676846 15 H 2.786721 4.590002 4.417022 3.079378 2.565291 16 H 3.515013 5.274816 4.472271 2.442315 3.761776 11 12 13 14 15 11 H 0.000000 12 H 2.874341 0.000000 13 H 5.274818 3.761777 0.000000 14 H 4.590001 2.565294 1.845524 0.000000 15 H 3.741963 3.676852 4.083274 3.078643 0.000000 16 H 4.234749 4.885013 4.309424 4.083276 1.845524 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): 4.7055552 2.8196465 2.0152042 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5210054503 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.546254059 A.U. after 11 cycles Convg = 0.3619D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D+01 4.93D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.07D+00 6.09D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.73D-02 5.45D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D-05 1.18D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-08 2.51D-05. 13 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-11 4.81D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.61D-15 1.11D-08. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 58.51 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 -0.000045797 0.000468874 0.000234798 2 6 -0.000136263 0.000477665 -0.000254930 3 6 0.002911758 -0.000928430 0.000017079 4 6 -0.002911761 -0.000928424 0.000017060 5 6 0.000136261 0.000477657 -0.000254930 6 6 0.000045802 0.000468889 0.000234830 7 1 -0.000000031 0.000025004 0.000047988 8 1 -0.000265907 0.000120412 0.000096951 9 1 0.000265906 0.000120409 0.000096948 10 1 -0.000006510 0.000079360 0.000012295 11 1 0.000000029 0.000025004 0.000047996 12 1 0.000006514 0.000079353 0.000012292 13 1 0.000244200 -0.000068467 -0.000019004 14 1 0.000518868 -0.000174420 -0.000135183 15 1 -0.000518867 -0.000174417 -0.000135182 16 1 -0.000244201 -0.000068468 -0.000019007 ------------------------------------------------------------------- Cartesian Forces: Max 0.002911761 RMS 0.000658788 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 = 0.29926 NET REACTION COORDINATE UP TO THIS POINT = 7.77796 # 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 0.795733 -1.176846 0.206202 2 6 0 1.437935 0.026243 -0.441109 3 6 0 1.752599 1.157006 0.201244 4 6 0 -1.752600 1.157006 0.201246 5 6 0 -1.437936 0.026242 -0.441105 6 6 0 -0.795732 -1.176845 0.206206 7 1 0 1.147652 -2.090913 -0.287137 8 1 0 1.602962 -0.033684 -1.517754 9 1 0 -1.602966 -0.033687 -1.517750 10 1 0 -1.127594 -1.237614 1.249569 11 1 0 -1.147654 -2.090914 -0.287128 12 1 0 1.127601 -1.237619 1.249562 13 1 0 2.178506 2.012558 -0.314519 14 1 0 1.588860 1.273422 1.270597 15 1 0 -1.588858 1.273423 1.270599 16 1 0 -2.178508 2.012556 -0.314517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509588 0.000000 3 C 2.522396 1.338005 0.000000 4 C 3.455559 3.445397 3.505199 0.000000 5 C 2.618340 2.875872 3.445397 1.338005 0.000000 6 C 1.591465 2.618340 3.455558 2.522396 1.509588 7 H 1.096699 2.142503 3.339679 4.381661 3.345342 8 H 2.220465 1.090866 2.096446 3.953795 3.226427 9 H 3.167425 3.226427 3.953796 2.096446 1.090866 10 H 2.188948 3.322298 3.889564 2.687716 2.133547 11 H 2.203553 3.345345 4.381662 3.339678 2.142503 12 H 1.096554 2.133547 2.687717 3.889569 3.322301 13 H 3.515040 2.123656 1.085991 4.056054 4.127969 14 H 2.786719 2.123246 1.088063 3.510330 3.694169 15 H 3.580927 3.694169 3.510329 1.088063 2.123246 16 H 4.391987 4.127969 4.056055 1.085991 2.123657 6 7 8 9 10 6 C 0.000000 7 H 2.203553 0.000000 8 H 3.167427 2.440065 0.000000 9 H 2.220465 3.648628 3.205928 0.000000 10 H 1.096554 2.875122 4.069823 3.055073 0.000000 11 H 1.096699 2.295305 3.648633 2.440066 1.757828 12 H 2.188948 1.757828 3.055072 4.069824 2.255195 13 H 4.391986 4.231061 2.442566 4.464797 4.892881 14 H 3.580924 3.733624 3.079550 4.435219 3.699306 15 H 2.786718 4.608013 4.435218 3.079550 2.553138 16 H 3.515040 5.282286 4.464795 2.442566 3.756912 11 12 13 14 15 11 H 0.000000 12 H 2.875120 0.000000 13 H 5.282288 3.756914 0.000000 14 H 4.608012 2.553141 1.845697 0.000000 15 H 3.733623 3.699314 4.153547 3.177718 0.000000 16 H 4.231061 4.892887 4.357014 4.153549 1.845697 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): 4.7324261 2.7819871 2.0030071 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2965775439 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.546711633 A.U. after 11 cycles Convg = 0.2835D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D+01 4.91D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D+00 6.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-02 5.46D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-05 1.16D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-08 2.53D-05. 12 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-11 5.19D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-15 1.05D-08. Inverted reduced A of dimension 255 with in-core refinement. Isotropic polarizability for W= 0.000000 58.60 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 -0.000045776 0.000440307 0.000236526 2 6 -0.000177312 0.000498282 -0.000225609 3 6 0.002720860 -0.000923231 -0.000009936 4 6 -0.002720862 -0.000923224 -0.000009959 5 6 0.000177308 0.000498272 -0.000225609 6 6 0.000045782 0.000440323 0.000236561 7 1 0.000000271 0.000024443 0.000044698 8 1 -0.000263322 0.000127554 0.000125616 9 1 0.000263321 0.000127550 0.000125613 10 1 -0.000006811 0.000075492 0.000011926 11 1 -0.000000273 0.000024444 0.000044707 12 1 0.000006816 0.000075485 0.000011922 13 1 0.000223979 -0.000063396 -0.000018970 14 1 0.000489207 -0.000179454 -0.000164257 15 1 -0.000489206 -0.000179451 -0.000164256 16 1 -0.000223980 -0.000063397 -0.000018974 ------------------------------------------------------------------- Cartesian Forces: Max 0.002720862 RMS 0.000622528 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 = 0.29929 NET REACTION COORDINATE UP TO THIS POINT = 8.07725 # 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 0.795288 -1.172860 0.208343 2 6 0 1.435518 0.028859 -0.443296 3 6 0 1.777395 1.150506 0.201101 4 6 0 -1.777395 1.150506 0.201103 5 6 0 -1.435519 0.028858 -0.443293 6 6 0 -0.795287 -1.172859 0.208348 7 1 0 1.147785 -2.088143 -0.282645 8 1 0 1.576697 -0.024479 -1.523708 9 1 0 -1.576701 -0.024483 -1.523704 10 1 0 -1.128399 -1.229827 1.251516 11 1 0 -1.147787 -2.088143 -0.282635 12 1 0 1.128407 -1.229833 1.251509 13 1 0 2.201882 2.005383 -0.316939 14 1 0 1.638421 1.259609 1.274773 15 1 0 -1.638418 1.259611 1.274775 16 1 0 -2.201885 2.005381 -0.316937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509522 0.000000 3 C 2.522422 1.337991 0.000000 4 C 3.466523 3.463546 3.554790 0.000000 5 C 2.616344 2.871038 3.463547 1.337991 0.000000 6 C 1.590575 2.616344 3.466521 2.522422 1.509522 7 H 1.096844 2.142497 3.334556 4.390847 3.343794 8 H 2.220221 1.090902 2.096625 3.950380 3.200561 9 H 3.153584 3.200561 3.950381 2.096625 1.090902 10 H 2.189070 3.321197 3.900384 2.681520 2.133304 11 H 2.203258 3.343797 4.390848 3.334555 2.142498 12 H 1.096544 2.133305 2.681522 3.900391 3.321201 13 H 3.515061 2.123659 1.085988 4.102905 4.141655 14 H 2.786584 2.123129 1.088113 3.582244 3.730363 15 H 3.602376 3.730362 3.582242 1.088113 2.123129 16 H 4.400021 4.141655 4.102906 1.085988 2.123659 6 7 8 9 10 6 C 0.000000 7 H 2.203258 0.000000 8 H 3.153586 2.445998 0.000000 9 H 2.220221 3.636172 3.153398 0.000000 10 H 1.096544 2.875999 4.058606 3.058705 0.000000 11 H 1.096844 2.295572 3.636178 2.446000 1.758039 12 H 2.189070 1.758039 3.058705 4.058607 2.256806 13 H 4.400019 4.227203 2.442844 4.455820 4.900756 14 H 3.602374 3.724744 3.079641 4.451671 3.721979 15 H 2.786583 4.625574 4.451670 3.079641 2.541252 16 H 3.515061 5.289461 4.455818 2.442845 3.752198 11 12 13 14 15 11 H 0.000000 12 H 2.875996 0.000000 13 H 5.289463 3.752200 0.000000 14 H 4.625573 2.541255 1.845864 0.000000 15 H 3.724742 3.721988 4.223463 3.276839 0.000000 16 H 4.227203 4.900763 4.403767 4.223466 1.845864 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): 4.7610061 2.7455378 1.9910857 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0886641553 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.547144329 A.U. after 10 cycles Convg = 0.7768D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D+01 4.88D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.76D+00 6.06D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-02 5.46D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.03D-08 2.55D-05. 12 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-11 5.61D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-15 1.06D-08. Inverted reduced A of dimension 255 with in-core refinement. Isotropic polarizability for W= 0.000000 58.69 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 -0.000044212 0.000418823 0.000228628 2 6 -0.000174016 0.000509843 -0.000185193 3 6 0.002543884 -0.000913026 -0.000037886 4 6 -0.002543887 -0.000913017 -0.000037913 5 6 0.000174011 0.000509831 -0.000185193 6 6 0.000044218 0.000418841 0.000228668 7 1 0.000000214 0.000024232 0.000041058 8 1 -0.000246476 0.000128676 0.000142964 9 1 0.000246474 0.000128671 0.000142960 10 1 -0.000007309 0.000069746 0.000011264 11 1 -0.000000217 0.000024233 0.000041068 12 1 0.000007314 0.000069738 0.000011260 13 1 0.000210342 -0.000060482 -0.000018375 14 1 0.000463797 -0.000177815 -0.000182465 15 1 -0.000463796 -0.000177811 -0.000182464 16 1 -0.000210343 -0.000060484 -0.000018379 ------------------------------------------------------------------- Cartesian Forces: Max 0.002543887 RMS 0.000587859 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 = 0.29930 NET REACTION COORDINATE UP TO THIS POINT = 8.37655 # 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 0.794839 -1.168829 0.210512 2 6 0 1.433065 0.031664 -0.445199 3 6 0 1.802110 1.143795 0.200682 4 6 0 -1.802110 1.143795 0.200684 5 6 0 -1.433066 0.031662 -0.445196 6 6 0 -0.794838 -1.168828 0.210517 7 1 0 1.147905 -2.085197 -0.278368 8 1 0 1.550527 -0.014676 -1.528787 9 1 0 -1.550531 -0.014680 -1.528783 10 1 0 -1.129256 -1.222275 1.253446 11 1 0 -1.147908 -2.085198 -0.278356 12 1 0 1.129264 -1.222282 1.253438 13 1 0 2.225221 1.998036 -0.319524 14 1 0 1.688002 1.245183 1.278058 15 1 0 -1.688000 1.245185 1.278060 16 1 0 -2.225224 1.998035 -0.319522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509461 0.000000 3 C 2.522483 1.337981 0.000000 4 C 3.477423 3.481430 3.604220 0.000000 5 C 2.614325 2.866130 3.481431 1.337981 0.000000 6 C 1.589677 2.614325 3.477421 2.522483 1.509461 7 H 1.096991 2.142486 3.329243 4.399826 3.342205 8 H 2.219977 1.090920 2.096762 3.946302 3.174609 9 H 3.139741 3.174609 3.946304 2.096762 1.090920 10 H 2.189226 3.320127 3.911458 2.675692 2.133082 11 H 2.202950 3.342209 4.399827 3.329242 2.142487 12 H 1.096536 2.133083 2.675694 3.911466 3.320130 13 H 3.515106 2.123659 1.085986 4.149668 4.155175 14 H 2.786548 2.123026 1.088136 3.654026 3.766073 15 H 3.623756 3.766072 3.654024 1.088136 2.123026 16 H 4.408032 4.155175 4.149669 1.085986 2.123659 6 7 8 9 10 6 C 0.000000 7 H 2.202951 0.000000 8 H 3.139742 2.452083 0.000000 9 H 2.219977 3.623829 3.101058 0.000000 10 H 1.096536 2.876899 4.047265 3.062116 0.000000 11 H 1.096991 2.295813 3.623836 2.452085 1.758238 12 H 2.189226 1.758238 3.062116 4.047266 2.258520 13 H 4.408030 4.223162 2.443059 4.446306 4.908885 14 H 3.623753 3.715589 3.079695 4.466958 3.745117 15 H 2.786547 4.642873 4.466955 3.079695 2.530051 16 H 3.515105 5.296458 4.446304 2.443060 3.747768 11 12 13 14 15 11 H 0.000000 12 H 2.876896 0.000000 13 H 5.296461 3.747770 0.000000 14 H 4.642871 2.530055 1.845985 0.000000 15 H 3.715586 3.745127 4.293292 3.376002 0.000000 16 H 4.223162 4.908893 4.450445 4.293296 1.845985 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): 4.7913516 2.7097821 1.9791274 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8889228964 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.547553874 A.U. after 10 cycles Convg = 0.8687D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D+01 4.85D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.60D+00 6.04D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-02 5.46D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.24D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-08 2.55D-05. 13 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-11 5.75D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-15 1.04D-08. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 58.78 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 -0.000040901 0.000401467 0.000215523 2 6 -0.000149703 0.000516948 -0.000139624 3 6 0.002396676 -0.000899195 -0.000061478 4 6 -0.002396678 -0.000899186 -0.000061510 5 6 0.000149697 0.000516932 -0.000139625 6 6 0.000040908 0.000401486 0.000215567 7 1 -0.000000096 0.000024253 0.000036531 8 1 -0.000226210 0.000127494 0.000152433 9 1 0.000226208 0.000127489 0.000152428 10 1 -0.000008349 0.000062342 0.000010472 11 1 0.000000093 0.000024254 0.000036543 12 1 0.000008355 0.000062334 0.000010468 13 1 0.000200386 -0.000058996 -0.000018472 14 1 0.000434514 -0.000174315 -0.000195390 15 1 -0.000434512 -0.000174310 -0.000195388 16 1 -0.000200388 -0.000058998 -0.000018476 ------------------------------------------------------------------- Cartesian Forces: Max 0.002396678 RMS 0.000558003 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 = 0.29930 NET REACTION COORDINATE UP TO THIS POINT = 8.67585 # 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 0.794397 -1.164745 0.212650 2 6 0 1.430740 0.034647 -0.446787 3 6 0 1.826830 1.136883 0.200023 4 6 0 -1.826830 1.136883 0.200024 5 6 0 -1.430741 0.034646 -0.446784 6 6 0 -0.794396 -1.164743 0.212655 7 1 0 1.147974 -2.082046 -0.274443 8 1 0 1.524888 -0.004369 -1.532945 9 1 0 -1.524893 -0.004374 -1.532941 10 1 0 -1.130174 -1.215094 1.255296 11 1 0 -1.147977 -2.082047 -0.274430 12 1 0 1.130183 -1.215102 1.255288 13 1 0 2.248795 1.990449 -0.322215 14 1 0 1.737336 1.230276 1.280439 15 1 0 -1.737333 1.230279 1.280441 16 1 0 -2.248798 1.990448 -0.322215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509414 0.000000 3 C 2.522611 1.337973 0.000000 4 C 3.488335 3.499293 3.653660 0.000000 5 C 2.612400 2.861481 3.499293 1.337973 0.000000 6 C 1.588793 2.612399 3.488333 2.522610 1.509414 7 H 1.097141 2.142440 3.323773 4.408637 3.340637 8 H 2.219728 1.090929 2.096855 3.942037 3.149129 9 H 3.126125 3.149130 3.942040 2.096856 1.090929 10 H 2.189434 3.319220 3.922916 2.670341 2.132901 11 H 2.202614 3.340641 4.408638 3.323771 2.142440 12 H 1.096532 2.132901 2.670343 3.922924 3.319224 13 H 3.515196 2.123651 1.085985 4.196669 4.168893 14 H 2.786652 2.122932 1.088132 3.725493 3.801255 15 H 3.644992 3.801254 3.725490 1.088132 2.122932 16 H 4.416147 4.168893 4.196670 1.085985 2.123651 6 7 8 9 10 6 C 0.000000 7 H 2.202614 0.000000 8 H 3.126126 2.458177 0.000000 9 H 2.219728 3.611753 3.049781 0.000000 10 H 1.096532 2.877789 4.036025 3.065275 0.000000 11 H 1.097141 2.295951 3.611761 2.458179 1.758404 12 H 2.189434 1.758404 3.065275 4.036027 2.260357 13 H 4.416145 4.218922 2.443196 4.436879 4.917467 14 H 3.644989 3.706276 3.079710 4.481251 3.768697 15 H 2.786652 4.659845 4.481248 3.079710 2.519746 16 H 3.515196 5.303352 4.436876 2.443197 3.743708 11 12 13 14 15 11 H 0.000000 12 H 2.877784 0.000000 13 H 5.303355 3.743710 0.000000 14 H 4.659842 2.519750 1.846065 0.000000 15 H 3.706274 3.768708 4.362978 3.474668 0.000000 16 H 4.218922 4.917476 4.497592 4.362983 1.846065 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): 4.8235501 2.6744173 1.9669577 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6925764334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.547941298 A.U. after 11 cycles Convg = 0.3862D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D+01 4.82D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.43D+00 6.01D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-02 5.45D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-05 1.10D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-08 2.55D-05. 13 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-11 5.79D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-15 1.04D-08. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 58.87 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 -0.000037915 0.000387801 0.000199324 2 6 -0.000112926 0.000520713 -0.000094975 3 6 0.002262994 -0.000884907 -0.000085126 4 6 -0.002262994 -0.000884896 -0.000085163 5 6 0.000112918 0.000520692 -0.000094976 6 6 0.000037922 0.000387821 0.000199373 7 1 -0.000000574 0.000024490 0.000031324 8 1 -0.000204547 0.000124766 0.000156616 9 1 0.000204544 0.000124759 0.000156609 10 1 -0.000008847 0.000055107 0.000009475 11 1 0.000000570 0.000024490 0.000031336 12 1 0.000008853 0.000055098 0.000009470 13 1 0.000192646 -0.000058086 -0.000018661 14 1 0.000396460 -0.000169883 -0.000197982 15 1 -0.000396458 -0.000169877 -0.000197978 16 1 -0.000192647 -0.000058088 -0.000018666 ------------------------------------------------------------------- Cartesian Forces: Max 0.002262994 RMS 0.000530279 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 = 0.29930 NET REACTION COORDINATE UP TO THIS POINT = 8.97515 # 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 0.793958 -1.160556 0.214711 2 6 0 1.428681 0.037802 -0.448083 3 6 0 1.851616 1.129737 0.199182 4 6 0 -1.851616 1.129737 0.199183 5 6 0 -1.428683 0.037800 -0.448080 6 6 0 -0.793956 -1.160555 0.214717 7 1 0 1.147964 -2.078655 -0.270907 8 1 0 1.500156 0.006347 -1.536213 9 1 0 -1.500161 0.006341 -1.536210 10 1 0 -1.131134 -1.208263 1.257030 11 1 0 -1.147968 -2.078657 -0.270892 12 1 0 1.131143 -1.208272 1.257021 13 1 0 2.272878 1.982551 -0.324849 14 1 0 1.785987 1.214884 1.281972 15 1 0 -1.785983 1.214887 1.281973 16 1 0 -2.272881 1.982549 -0.324849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509382 0.000000 3 C 2.522762 1.337964 0.000000 4 C 3.499249 3.517332 3.703232 0.000000 5 C 2.610648 2.857364 3.517333 1.337964 0.000000 6 C 1.587914 2.610648 3.499247 2.522761 1.509382 7 H 1.097293 2.142332 3.318116 4.417267 3.339144 8 H 2.219485 1.090929 2.096932 3.938017 3.124599 9 H 3.112933 3.124600 3.938020 2.096933 1.090929 10 H 2.189676 3.318545 3.934728 2.665404 2.132747 11 H 2.202225 3.339149 4.417268 3.318114 2.142332 12 H 1.096531 2.132747 2.665407 3.934738 3.318550 13 H 3.515317 2.123653 1.085984 4.244214 4.183156 14 H 2.786733 2.122800 1.088114 3.796292 3.835714 15 H 3.665771 3.835713 3.796290 1.088114 2.122800 16 H 4.424447 4.183156 4.244216 1.085984 2.123653 6 7 8 9 10 6 C 0.000000 7 H 2.202225 0.000000 8 H 3.112935 2.464198 0.000000 9 H 2.219485 3.600107 3.000316 0.000000 10 H 1.096531 2.878622 4.025068 3.068164 0.000000 11 H 1.097293 2.295932 3.600116 2.464201 1.758526 12 H 2.189676 1.758526 3.068164 4.025069 2.262277 13 H 4.424445 4.214468 2.443335 4.428162 4.926553 14 H 3.665767 3.696743 3.079680 4.494607 3.792341 15 H 2.786732 4.676206 4.494603 3.079680 2.510200 16 H 3.515317 5.310223 4.428158 2.443335 3.739947 11 12 13 14 15 11 H 0.000000 12 H 2.878617 0.000000 13 H 5.310226 3.739949 0.000000 14 H 4.676204 2.510204 1.846145 0.000000 15 H 3.696740 3.792354 4.432329 3.571970 0.000000 16 H 4.214467 4.926564 4.545759 4.432335 1.846145 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): 4.8578821 2.6392240 1.9545044 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4976488349 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.548306187 A.U. after 10 cycles Convg = 0.9508D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D+01 4.78D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D+00 5.98D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-02 5.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-08 2.54D-05. 13 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-11 5.80D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-15 1.04D-08. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 58.97 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 -0.000035666 0.000376594 0.000180890 2 6 -0.000066762 0.000518262 -0.000053490 3 6 0.002116139 -0.000866805 -0.000107064 4 6 -0.002116137 -0.000866790 -0.000107107 5 6 0.000066751 0.000518236 -0.000053491 6 6 0.000035675 0.000376616 0.000180945 7 1 -0.000001194 0.000024684 0.000026302 8 1 -0.000180301 0.000120001 0.000156388 9 1 0.000180297 0.000119993 0.000156379 10 1 -0.000007651 0.000049869 0.000008369 11 1 0.000001190 0.000024684 0.000026316 12 1 0.000007658 0.000049859 0.000008363 13 1 0.000184986 -0.000057137 -0.000018324 14 1 0.000367130 -0.000165467 -0.000193075 15 1 -0.000367127 -0.000165460 -0.000193069 16 1 -0.000184988 -0.000057140 -0.000018331 ------------------------------------------------------------------- Cartesian Forces: Max 0.002116139 RMS 0.000500213 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 = 0.29930 NET REACTION COORDINATE UP TO THIS POINT = 9.27445 # 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 0.793529 -1.156251 0.216684 2 6 0 1.426918 0.041115 -0.449104 3 6 0 1.876401 1.122361 0.198179 4 6 0 -1.876401 1.122361 0.198180 5 6 0 -1.426919 0.041113 -0.449100 6 6 0 -0.793527 -1.156249 0.216690 7 1 0 1.147874 -2.075044 -0.267721 8 1 0 1.476302 0.017488 -1.538658 9 1 0 -1.476308 0.017482 -1.538654 10 1 0 -1.132082 -1.201708 1.258659 11 1 0 -1.147878 -2.075045 -0.267704 12 1 0 1.132093 -1.201719 1.258649 13 1 0 2.297329 1.974376 -0.327416 14 1 0 1.834244 1.198876 1.282769 15 1 0 -1.834240 1.198880 1.282769 16 1 0 -2.297332 1.974374 -0.327417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509351 0.000000 3 C 2.522900 1.337947 0.000000 4 C 3.510120 3.535531 3.752802 0.000000 5 C 2.609088 2.853837 3.535532 1.337947 0.000000 6 C 1.587056 2.609088 3.510117 2.522900 1.509351 7 H 1.097446 2.142170 3.312282 4.425686 3.337750 8 H 2.219250 1.090929 2.097004 3.934205 3.101030 9 H 3.100164 3.101032 3.934209 2.097004 1.090929 10 H 2.189922 3.318063 3.946756 2.660813 2.132598 11 H 2.201789 3.337755 4.425688 3.312280 2.142170 12 H 1.096533 2.132599 2.660815 3.946768 3.318069 13 H 3.515435 2.123658 1.085984 4.292109 4.197896 14 H 2.786799 2.122665 1.088102 3.866662 3.869751 15 H 3.686238 3.869748 3.866658 1.088102 2.122665 16 H 4.432864 4.197896 4.292111 1.085984 2.123658 6 7 8 9 10 6 C 0.000000 7 H 2.201789 0.000000 8 H 3.100167 2.470189 0.000000 9 H 2.219250 3.588908 2.952610 0.000000 10 H 1.096533 2.879366 4.014361 3.070810 0.000000 11 H 1.097446 2.295752 3.588919 2.470192 1.758622 12 H 2.189922 1.758622 3.070810 4.014363 2.264175 13 H 4.432861 4.209823 2.443482 4.420053 4.935991 14 H 3.686234 3.686959 3.079651 4.507313 3.816081 15 H 2.786798 4.692078 4.507308 3.079651 2.501286 16 H 3.515435 5.317028 4.420047 2.443482 3.736434 11 12 13 14 15 11 H 0.000000 12 H 2.879361 0.000000 13 H 5.317032 3.736436 0.000000 14 H 4.692076 2.501290 1.846224 0.000000 15 H 3.686956 3.816096 4.501550 3.668484 0.000000 16 H 4.209822 4.936003 4.594660 4.501557 1.846224 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): 4.8943972 2.6042598 1.9418124 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3042287596 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.548649508 A.U. after 10 cycles Convg = 0.6694D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D+01 4.75D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D+00 5.94D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-02 5.40D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.07D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-08 2.53D-05. 13 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-11 5.78D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-15 1.08D-08. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 59.07 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 -0.000032160 0.000363392 0.000163965 2 6 -0.000028356 0.000512523 -0.000019399 3 6 0.001980389 -0.000846347 -0.000119413 4 6 -0.001980386 -0.000846329 -0.000119464 5 6 0.000028342 0.000512489 -0.000019400 6 6 0.000032169 0.000363416 0.000164029 7 1 -0.000001738 0.000024682 0.000022320 8 1 -0.000159124 0.000116047 0.000156549 9 1 0.000159119 0.000116037 0.000156537 10 1 -0.000006309 0.000045884 0.000007650 11 1 0.000001734 0.000024682 0.000022337 12 1 0.000006317 0.000045871 0.000007643 13 1 0.000176445 -0.000055956 -0.000018009 14 1 0.000337224 -0.000160219 -0.000193668 15 1 -0.000337220 -0.000160211 -0.000193660 16 1 -0.000176446 -0.000055959 -0.000018017 ------------------------------------------------------------------- Cartesian Forces: Max 0.001980389 RMS 0.000472335 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 = 0.29930 NET REACTION COORDINATE UP TO THIS POINT = 9.57375 # 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 0.793110 -1.151826 0.218587 2 6 0 1.425442 0.044578 -0.449863 3 6 0 1.901184 1.114751 0.197008 4 6 0 -1.901184 1.114752 0.197008 5 6 0 -1.425443 0.044575 -0.449860 6 6 0 -0.793108 -1.151823 0.218595 7 1 0 1.147717 -2.071226 -0.264819 8 1 0 1.453325 0.029026 -1.540323 9 1 0 -1.453331 0.029018 -1.540319 10 1 0 -1.133000 -1.195360 1.260213 11 1 0 -1.147722 -2.071227 -0.264799 12 1 0 1.133011 -1.195373 1.260202 13 1 0 2.322138 1.965910 -0.329952 14 1 0 1.881971 1.182320 1.282828 15 1 0 -1.881966 1.182325 1.282827 16 1 0 -2.322142 1.965907 -0.329954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509321 0.000000 3 C 2.523027 1.337926 0.000000 4 C 3.520946 3.553893 3.802368 0.000000 5 C 2.607715 2.850885 3.553894 1.337926 0.000000 6 C 1.586218 2.607714 3.520943 2.523026 1.509321 7 H 1.097599 2.141961 3.306274 4.433908 3.336467 8 H 2.219022 1.090927 2.097068 3.930630 3.078418 9 H 3.087822 3.078420 3.930636 2.097069 1.090927 10 H 2.190155 3.317744 3.958951 2.656526 2.132443 11 H 2.201316 3.336473 4.433910 3.306272 2.141961 12 H 1.096536 2.132444 2.656529 3.958964 3.317751 13 H 3.515550 2.123667 1.085983 4.340347 4.213107 14 H 2.786837 2.122520 1.088089 3.936475 3.903288 15 H 3.706332 3.903285 3.936470 1.088089 2.122520 16 H 4.441390 4.213106 4.340350 1.085983 2.123667 6 7 8 9 10 6 C 0.000000 7 H 2.201316 0.000000 8 H 3.087824 2.476159 0.000000 9 H 2.219022 3.578181 2.906656 0.000000 10 H 1.096536 2.880023 4.003898 3.073222 0.000000 11 H 1.097599 2.295439 3.578194 2.476162 1.758699 12 H 2.190155 1.758699 3.073222 4.003901 2.266011 13 H 4.441387 4.204993 2.443635 4.412563 4.945728 14 H 3.706328 3.676941 3.079611 4.519348 3.839782 15 H 2.786836 4.707418 4.519341 3.079611 2.492960 16 H 3.515550 5.323777 4.412555 2.443636 3.733135 11 12 13 14 15 11 H 0.000000 12 H 2.880016 0.000000 13 H 5.323782 3.733138 0.000000 14 H 4.707415 2.492965 1.846298 0.000000 15 H 3.676937 3.839798 4.570509 3.763937 0.000000 16 H 4.204992 4.945742 4.644280 4.570518 1.846298 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): 4.9331367 2.5695646 1.9289069 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1123838456 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.548970976 A.U. after 10 cycles Convg = 0.5599D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D+01 4.71D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D+00 5.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-02 5.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-08 2.51D-05. 13 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-11 5.75D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-15 1.08D-08. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 59.17 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 -0.000028419 0.000348587 0.000148932 2 6 0.000007557 0.000503453 0.000009688 3 6 0.001846136 -0.000822656 -0.000131459 4 6 -0.001846131 -0.000822635 -0.000131519 5 6 -0.000007574 0.000503410 0.000009686 6 6 0.000028430 0.000348615 0.000149008 7 1 -0.000002104 0.000024320 0.000019151 8 1 -0.000137883 0.000111469 0.000156192 9 1 0.000137877 0.000111457 0.000156176 10 1 -0.000006083 0.000040754 0.000007189 11 1 0.000002099 0.000024319 0.000019171 12 1 0.000006093 0.000040739 0.000007180 13 1 0.000167654 -0.000054696 -0.000017898 14 1 0.000297489 -0.000151223 -0.000191801 15 1 -0.000297485 -0.000151213 -0.000191791 16 1 -0.000167655 -0.000054700 -0.000017907 ------------------------------------------------------------------- Cartesian Forces: Max 0.001846136 RMS 0.000444338 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 = 0.29930 NET REACTION COORDINATE UP TO THIS POINT = 9.87305 # 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 0.792696 -1.147244 0.220439 2 6 0 1.424361 0.048161 -0.450371 3 6 0 1.926047 1.106903 0.195661 4 6 0 -1.926047 1.106904 0.195661 5 6 0 -1.424364 0.048159 -0.450368 6 6 0 -0.792694 -1.147242 0.220447 7 1 0 1.147479 -2.067185 -0.262156 8 1 0 1.431637 0.040768 -1.541237 9 1 0 -1.431645 0.040758 -1.541234 10 1 0 -1.133888 -1.189198 1.261711 11 1 0 -1.147484 -2.067187 -0.262134 12 1 0 1.133901 -1.189213 1.261698 13 1 0 2.347615 1.957026 -0.332479 14 1 0 1.928649 1.165484 1.282146 15 1 0 -1.928644 1.165491 1.282145 16 1 0 -2.347619 1.957023 -0.332482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509298 0.000000 3 C 2.523149 1.337902 0.000000 4 C 3.531765 3.572608 3.852095 0.000000 5 C 2.606592 2.848725 3.572611 1.337902 0.000000 6 C 1.585390 2.606592 3.531761 2.523148 1.509298 7 H 1.097753 2.141677 3.300092 4.441959 3.335337 8 H 2.218811 1.090915 2.097117 3.927786 3.057252 9 H 3.076123 3.057255 3.927794 2.097118 1.090915 10 H 2.190373 3.317668 3.971366 2.652557 2.132285 11 H 2.200789 3.335345 4.441962 3.300089 2.141678 12 H 1.096542 2.132286 2.652561 3.971382 3.317676 13 H 3.515677 2.123690 1.085983 4.389286 4.229124 14 H 2.786813 2.122341 1.088066 4.005318 3.936079 15 H 3.725809 3.936074 4.005312 1.088066 2.122341 16 H 4.450143 4.229123 4.389290 1.085983 2.123690 6 7 8 9 10 6 C 0.000000 7 H 2.200789 0.000000 8 H 3.076125 2.481988 0.000000 9 H 2.218811 3.568101 2.863282 0.000000 10 H 1.096542 2.880568 3.993902 3.075378 0.000000 11 H 1.097753 2.294963 3.568116 2.481991 1.758736 12 H 2.190373 1.758736 3.075378 3.993906 2.267789 13 H 4.450140 4.199946 2.443799 4.406356 4.955908 14 H 3.725804 3.666777 3.079530 4.530790 3.863170 15 H 2.786811 4.722033 4.530781 3.079530 2.485280 16 H 3.515676 5.330563 4.406347 2.443800 3.730053 11 12 13 14 15 11 H 0.000000 12 H 2.880559 0.000000 13 H 5.330568 3.730056 0.000000 14 H 4.722030 2.485285 1.846370 0.000000 15 H 3.666772 3.863189 4.638957 3.857293 0.000000 16 H 4.199945 4.955925 4.695234 4.638968 1.846370 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): 4.9742510 2.5349524 1.9156986 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9194090679 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.549268284 A.U. after 10 cycles Convg = 0.6556D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D+01 4.67D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.76D+00 5.86D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 5.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-05 1.09D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-08 2.49D-05. 13 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-11 5.70D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-15 1.10D-08. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 59.27 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 -0.000024900 0.000332017 0.000134223 2 6 0.000050105 0.000485918 0.000037873 3 6 0.001689958 -0.000787123 -0.000145988 4 6 -0.001689953 -0.000787098 -0.000146059 5 6 -0.000050125 0.000485864 0.000037868 6 6 0.000024913 0.000332050 0.000134314 7 1 -0.000002453 0.000023597 0.000016264 8 1 -0.000113128 0.000103997 0.000150771 9 1 0.000113122 0.000103983 0.000150752 10 1 -0.000005883 0.000034946 0.000006626 11 1 0.000002447 0.000023596 0.000016288 12 1 0.000005894 0.000034929 0.000006615 13 1 0.000157524 -0.000053546 -0.000018109 14 1 0.000265664 -0.000139797 -0.000181666 15 1 -0.000265658 -0.000139784 -0.000181652 16 1 -0.000157525 -0.000053551 -0.000018120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689958 RMS 0.000411569 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 = 0.29930 NET REACTION COORDINATE UP TO THIS POINT = 10.17235 # 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 0.792300 -1.142519 0.222257 2 6 0 1.423738 0.051831 -0.450610 3 6 0 1.950972 1.098866 0.194113 4 6 0 -1.950972 1.098866 0.194111 5 6 0 -1.423740 0.051828 -0.450607 6 6 0 -0.792298 -1.142516 0.222267 7 1 0 1.147140 -2.062943 -0.259724 8 1 0 1.411363 0.052619 -1.541440 9 1 0 -1.411373 0.052607 -1.541437 10 1 0 -1.134748 -1.183271 1.263177 11 1 0 -1.147147 -2.062945 -0.259697 12 1 0 1.134763 -1.183290 1.263162 13 1 0 2.373691 1.947716 -0.335155 14 1 0 1.974517 1.148512 1.280770 15 1 0 -1.974510 1.148521 1.280768 16 1 0 -2.373695 1.947713 -0.335160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509283 0.000000 3 C 2.523315 1.337881 0.000000 4 C 3.542618 3.591743 3.901944 0.000000 5 C 2.605771 2.847478 3.591746 1.337881 0.000000 6 C 1.584598 2.605771 3.542614 2.523314 1.509283 7 H 1.097906 2.141311 3.293804 4.449865 3.334384 8 H 2.218607 1.090900 2.097130 3.925821 3.037718 9 H 3.065145 3.037722 3.925832 2.097130 1.090900 10 H 2.190591 3.317890 3.984058 2.649014 2.132145 11 H 2.200208 3.334393 4.449869 3.293802 2.141312 12 H 1.096553 2.132146 2.649018 3.984077 3.317900 13 H 3.515829 2.123704 1.085985 4.438849 4.245964 14 H 2.786917 2.122203 1.088046 4.073421 3.968443 15 H 3.744936 3.968436 4.073413 1.088046 2.122203 16 H 4.459122 4.245962 4.438853 1.085985 2.123705 6 7 8 9 10 6 C 0.000000 7 H 2.200209 0.000000 8 H 3.065148 2.487612 0.000000 9 H 2.218608 3.558697 2.822736 0.000000 10 H 1.096553 2.880983 3.984468 3.077300 0.000000 11 H 1.097906 2.294286 3.558715 2.487616 1.758728 12 H 2.190591 1.758728 3.077299 3.984473 2.269511 13 H 4.459118 4.194699 2.443889 4.401507 4.966577 14 H 3.744930 3.656654 3.079447 4.542038 3.886521 15 H 2.786915 4.736170 4.542025 3.079447 2.478459 16 H 3.515829 5.337352 4.401495 2.443889 3.727295 11 12 13 14 15 11 H 0.000000 12 H 2.880973 0.000000 13 H 5.337358 3.727299 0.000000 14 H 4.736167 2.478466 1.846424 0.000000 15 H 3.656648 3.886544 4.707097 3.949026 0.000000 16 H 4.194698 4.966597 4.747386 4.707111 1.846424 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): 5.0175913 2.5003987 1.9021373 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7223555814 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 22972053 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.549541020 A.U. after 10 cycles Convg = 0.7231D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.42D+01 4.63D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D+00 5.81D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-02 5.28D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.44D-05 1.09D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-08 2.47D-05. 15 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-11 5.64D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.88D-15 1.09D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 59.37 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 -0.000021010 0.000313673 0.000121739 2 6 0.000089978 0.000463397 0.000060852 3 6 0.001536841 -0.000745201 -0.000154565 4 6 -0.001536834 -0.000745168 -0.000154653 5 6 -0.000090004 0.000463328 0.000060846 6 6 0.000021026 0.000313713 0.000121852 7 1 -0.000002775 0.000022694 0.000013692 8 1 -0.000090742 0.000096448 0.000143967 9 1 0.000090734 0.000096429 0.000143941 10 1 -0.000004879 0.000030665 0.000006006 11 1 0.000002767 0.000022693 0.000013721 12 1 0.000004893 0.000030644 0.000005992 13 1 0.000146045 -0.000052301 -0.000018703 14 1 0.000237485 -0.000129361 -0.000172996 15 1 -0.000237478 -0.000129345 -0.000172976 16 1 -0.000146047 -0.000052309 -0.000018717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001536841 RMS 0.000379072 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 = 0.29930 NET REACTION COORDINATE UP TO THIS POINT = 10.47165 # 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 0.791930 -1.137652 0.224058 2 6 0 1.423578 0.055568 -0.450600 3 6 0 1.975926 1.090657 0.192362 4 6 0 -1.975926 1.090658 0.192359 5 6 0 -1.423582 0.055563 -0.450597 6 6 0 -0.791928 -1.137648 0.224070 7 1 0 1.146706 -2.058526 -0.257456 8 1 0 1.392450 0.064568 -1.540999 9 1 0 -1.392462 0.064552 -1.540996 10 1 0 -1.135560 -1.177520 1.264640 11 1 0 -1.146714 -2.058529 -0.257423 12 1 0 1.135578 -1.177543 1.264622 13 1 0 2.400220 1.938018 -0.338036 14 1 0 2.019706 1.131401 1.278745 15 1 0 -2.019696 1.131412 1.278742 16 1 0 -2.400225 1.938013 -0.338044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509276 0.000000 3 C 2.523531 1.337870 0.000000 4 C 3.553505 3.611293 3.951852 0.000000 5 C 2.605266 2.847160 3.611297 1.337871 0.000000 6 C 1.583858 2.605266 3.553500 2.523530 1.509276 7 H 1.098058 2.140877 3.287445 4.457636 3.333625 8 H 2.218419 1.090881 2.097104 3.924710 3.019784 9 H 3.054878 3.019790 3.924725 2.097104 1.090881 10 H 2.190803 3.318394 3.996968 2.645871 2.132015 11 H 2.199587 3.333636 4.457641 3.287442 2.140878 12 H 1.096566 2.132016 2.645876 3.996991 3.318407 13 H 3.516004 2.123704 1.085987 4.488874 4.263539 14 H 2.787184 2.122126 1.088028 4.140889 4.000534 15 H 3.763808 4.000525 4.140879 1.088028 2.122125 16 H 4.468280 4.263536 4.488880 1.085987 2.123704 6 7 8 9 10 6 C 0.000000 7 H 2.199587 0.000000 8 H 3.054881 2.493070 0.000000 9 H 2.218420 3.549973 2.784912 0.000000 10 H 1.096566 2.881264 3.975579 3.079015 0.000000 11 H 1.098058 2.293420 3.549995 2.493075 1.758686 12 H 2.190803 1.758686 3.079015 3.975585 2.271138 13 H 4.468276 4.189290 2.443877 4.397889 4.977639 14 H 3.763802 3.646598 3.079373 4.553240 3.909861 15 H 2.787182 4.749917 4.553223 3.079373 2.472461 16 H 3.516004 5.344112 4.397873 2.443878 3.724852 11 12 13 14 15 11 H 0.000000 12 H 2.881252 0.000000 13 H 5.344121 3.724856 0.000000 14 H 4.749914 2.472469 1.846457 0.000000 15 H 3.646591 3.909889 4.774960 4.039402 0.000000 16 H 4.189288 4.977663 4.800445 4.774978 1.846457 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): 5.0630979 2.4659627 1.8882518 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5206160780 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.549790545 A.U. after 10 cycles Convg = 0.6912D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.34D+01 4.59D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.42D+00 5.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.63D-02 5.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-05 1.09D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-08 2.45D-05. 15 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.80D-12 5.56D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-15 1.09D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 59.47 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 -0.000017163 0.000296084 0.000111226 2 6 0.000123516 0.000440607 0.000077644 3 6 0.001395239 -0.000704672 -0.000158548 4 6 -0.001395229 -0.000704628 -0.000158659 5 6 -0.000123549 0.000440516 0.000077636 6 6 0.000017182 0.000296134 0.000111369 7 1 -0.000002993 0.000021711 0.000011692 8 1 -0.000072033 0.000089681 0.000137222 9 1 0.000072024 0.000089657 0.000137186 10 1 -0.000003483 0.000027918 0.000005426 11 1 0.000002983 0.000021709 0.000011728 12 1 0.000003500 0.000027891 0.000005408 13 1 0.000134527 -0.000050885 -0.000019110 14 1 0.000209182 -0.000120425 -0.000165561 15 1 -0.000209174 -0.000120405 -0.000165532 16 1 -0.000134529 -0.000050895 -0.000019127 ------------------------------------------------------------------- Cartesian Forces: Max 0.001395239 RMS 0.000349065 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 = 0.29930 NET REACTION COORDINATE UP TO THIS POINT = 10.77095 # 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 0.791586 -1.132622 0.225846 2 6 0 1.423884 0.059362 -0.450383 3 6 0 2.000887 1.082259 0.190440 4 6 0 -2.000886 1.082261 0.190434 5 6 0 -1.423888 0.059356 -0.450381 6 6 0 -0.791583 -1.132617 0.225861 7 1 0 1.146189 -2.053949 -0.255272 8 1 0 1.374876 0.076616 -1.540001 9 1 0 -1.374891 0.076595 -1.540000 10 1 0 -1.136296 -1.171824 1.266113 11 1 0 -1.146200 -2.053953 -0.255230 12 1 0 1.136318 -1.171854 1.266091 13 1 0 2.427151 1.927943 -0.341058 14 1 0 2.064137 1.114081 1.276144 15 1 0 -2.064125 1.114097 1.276139 16 1 0 -2.427157 1.927937 -0.341070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509275 0.000000 3 C 2.523759 1.337873 0.000000 4 C 3.564387 3.631256 4.001773 0.000000 5 C 2.605075 2.847773 3.631263 1.337873 0.000000 6 C 1.583168 2.605075 3.564382 2.523758 1.509275 7 H 1.098208 2.140389 3.281001 4.465260 3.333080 8 H 2.218265 1.090856 2.097054 3.924474 3.003440 9 H 3.045330 3.003449 3.924494 2.097054 1.090856 10 H 2.190986 3.319142 4.009972 2.643009 2.131869 11 H 2.198931 3.333094 4.465266 3.280997 2.140390 12 H 1.096581 2.131870 2.643015 4.010002 3.319158 13 H 3.516179 2.123698 1.085989 4.539293 4.281831 14 H 2.787506 2.122087 1.088010 4.207635 4.032327 15 H 3.782320 4.032314 4.207621 1.088010 2.122087 16 H 4.477580 4.281827 4.539301 1.085989 2.123698 6 7 8 9 10 6 C 0.000000 7 H 2.198931 0.000000 8 H 3.045333 2.498426 0.000000 9 H 2.218266 3.541974 2.749767 0.000000 10 H 1.096581 2.881405 3.967224 3.080543 0.000000 11 H 1.098208 2.292389 3.542003 2.498432 1.758617 12 H 2.190986 1.758617 3.080542 3.967233 2.272614 13 H 4.477575 4.183741 2.443800 4.395506 4.988959 14 H 3.782312 3.636520 3.079300 4.564423 3.932968 15 H 2.787503 4.763177 4.564399 3.079300 2.467063 16 H 3.516178 5.350849 4.395484 2.443801 3.722617 11 12 13 14 15 11 H 0.000000 12 H 2.881389 0.000000 13 H 5.350860 3.722623 0.000000 14 H 4.763172 2.467073 1.846481 0.000000 15 H 3.636512 3.933002 4.842441 4.128263 0.000000 16 H 4.183739 4.988990 4.854309 4.842465 1.846481 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): 5.1108773 2.4316958 1.8741028 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3149291799 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913878. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.550018342 A.U. after 10 cycles Convg = 0.5479D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D+01 4.54D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D+00 5.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-02 5.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-05 1.09D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-08 2.44D-05. 15 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-12 5.48D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-15 1.10D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 59.56 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 -0.000013809 0.000279720 0.000101203 2 6 0.000151078 0.000418634 0.000090104 3 6 0.001259094 -0.000666373 -0.000159567 4 6 -0.001259083 -0.000666313 -0.000159712 5 6 -0.000151120 0.000418512 0.000090092 6 6 0.000013833 0.000279786 0.000101390 7 1 -0.000003113 0.000020692 0.000010187 8 1 -0.000056019 0.000083291 0.000130007 9 1 0.000056007 0.000083258 0.000129957 10 1 -0.000002128 0.000025798 0.000004877 11 1 0.000003100 0.000020689 0.000010235 12 1 0.000002150 0.000025761 0.000004852 13 1 0.000123347 -0.000049271 -0.000018965 14 1 0.000183005 -0.000112463 -0.000157858 15 1 -0.000182995 -0.000112436 -0.000157817 16 1 -0.000123348 -0.000049285 -0.000018986 ------------------------------------------------------------------- Cartesian Forces: Max 0.001259094 RMS 0.000320606 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 = 0.29930 NET REACTION COORDINATE UP TO THIS POINT = 11.07025 # 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 0.791262 -1.127416 0.227609 2 6 0 1.424630 0.063218 -0.449999 3 6 0 2.025820 1.073654 0.188384 4 6 0 -2.025818 1.073656 0.188375 5 6 0 -1.424635 0.063210 -0.449997 6 6 0 -0.791259 -1.127410 0.227628 7 1 0 1.145598 -2.049216 -0.253138 8 1 0 1.358555 0.088801 -1.538522 9 1 0 -1.358575 0.088772 -1.538521 10 1 0 -1.136942 -1.166107 1.267593 11 1 0 -1.145613 -2.049222 -0.253083 12 1 0 1.136970 -1.166147 1.267564 13 1 0 2.454422 1.917509 -0.344142 14 1 0 2.107799 1.096455 1.273045 15 1 0 -2.107783 1.096477 1.273038 16 1 0 -2.454430 1.917501 -0.344160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509277 0.000000 3 C 2.523961 1.337888 0.000000 4 C 3.575220 3.651588 4.051638 0.000000 5 C 2.605176 2.849264 3.651598 1.337888 0.000000 6 C 1.582521 2.605175 3.575214 2.523959 1.509277 7 H 1.098357 2.139858 3.274454 4.472712 3.332746 8 H 2.218158 1.090826 2.096993 3.925060 2.988593 9 H 3.036466 2.988605 3.925088 2.096994 1.090826 10 H 2.191127 3.320092 4.022969 2.640332 2.131690 11 H 2.198244 3.332765 4.472721 3.274449 2.139859 12 H 1.096595 2.131692 2.640339 4.023008 3.320114 13 H 3.516329 2.123693 1.085991 4.590013 4.300781 14 H 2.787797 2.122071 1.087994 4.273620 4.063811 15 H 3.800406 4.063794 4.273601 1.087994 2.122070 16 H 4.486976 4.300775 4.590024 1.085991 2.123694 6 7 8 9 10 6 C 0.000000 7 H 2.198244 0.000000 8 H 3.036471 2.503734 0.000000 9 H 2.218159 3.534697 2.717129 0.000000 10 H 1.096595 2.881405 3.959366 3.081902 0.000000 11 H 1.098357 2.291211 3.534735 2.503742 1.758529 12 H 2.191126 1.758529 3.081902 3.959379 2.273912 13 H 4.486970 4.178063 2.443694 4.394288 5.000428 14 H 3.800396 3.626337 3.079228 4.575596 3.955700 15 H 2.787793 4.775886 4.575563 3.079228 2.462082 16 H 3.516328 5.357549 4.394257 2.443696 3.720505 11 12 13 14 15 11 H 0.000000 12 H 2.881384 0.000000 13 H 5.357565 3.720512 0.000000 14 H 4.775882 2.462094 1.846503 0.000000 15 H 3.626326 3.955745 4.909489 4.215582 0.000000 16 H 4.178061 5.000469 4.908852 4.909522 1.846503 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): 5.1610337 2.3976827 1.8597656 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1066319421 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913878. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.550225344 A.U. after 10 cycles Convg = 0.3637D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D+01 4.50D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D+00 5.67D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 5.14D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-08 2.42D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.17D-12 5.39D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-15 1.10D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 59.66 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 -0.000010920 0.000262851 0.000091027 2 6 0.000171700 0.000397833 0.000099807 3 6 0.001125377 -0.000629081 -0.000158244 4 6 -0.001125365 -0.000628995 -0.000158439 5 6 -0.000171753 0.000397665 0.000099789 6 6 0.000010954 0.000262942 0.000091282 7 1 -0.000003147 0.000019582 0.000008913 8 1 -0.000042309 0.000077216 0.000123055 9 1 0.000042295 0.000077172 0.000122983 10 1 -0.000001297 0.000023223 0.000004312 11 1 0.000003129 0.000019577 0.000008979 12 1 0.000001327 0.000023172 0.000004278 13 1 0.000112319 -0.000047295 -0.000018322 14 1 0.000157216 -0.000104292 -0.000150564 15 1 -0.000157205 -0.000104256 -0.000150505 16 1 -0.000112320 -0.000047315 -0.000018351 ------------------------------------------------------------------- Cartesian Forces: Max 0.001125377 RMS 0.000292957 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 = 0.29930 NET REACTION COORDINATE UP TO THIS POINT = 11.36956 # 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 0.790955 -1.122032 0.229335 2 6 0 1.425782 0.067146 -0.449466 3 6 0 2.050708 1.064827 0.186223 4 6 0 -2.050705 1.064831 0.186210 5 6 0 -1.425789 0.067134 -0.449465 6 6 0 -0.790951 -1.122023 0.229361 7 1 0 1.144936 -2.044320 -0.251072 8 1 0 1.343419 0.101147 -1.536613 9 1 0 -1.343446 0.101106 -1.536614 10 1 0 -1.137506 -1.160368 1.269064 11 1 0 -1.144956 -2.044328 -0.250997 12 1 0 1.137543 -1.160423 1.269026 13 1 0 2.482022 1.906709 -0.347239 14 1 0 2.150624 1.078500 1.269516 15 1 0 -2.150601 1.078530 1.269504 16 1 0 -2.482031 1.906698 -0.347264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509278 0.000000 3 C 2.524121 1.337909 0.000000 4 C 3.585981 3.672250 4.101413 0.000000 5 C 2.605540 2.851570 3.672263 1.337909 0.000000 6 C 1.581906 2.605538 3.585972 2.524118 1.509278 7 H 1.098503 2.139281 3.267789 4.479973 3.332600 8 H 2.218098 1.090793 2.096926 3.926434 2.975157 9 H 3.028252 2.975174 3.926475 2.096927 1.090792 10 H 2.191225 3.321231 4.035932 2.637805 2.131481 11 H 2.197521 3.332627 4.479986 3.267782 2.139283 12 H 1.096610 2.131483 2.637816 4.035985 3.321261 13 H 3.516449 2.123696 1.085991 4.641006 4.320355 14 H 2.788012 2.122058 1.087977 4.338768 4.094934 15 H 3.818007 4.094908 4.338742 1.087977 2.122058 16 H 4.496455 4.320347 4.641021 1.085991 2.123697 6 7 8 9 10 6 C 0.000000 7 H 2.197522 0.000000 8 H 3.028257 2.508992 0.000000 9 H 2.218099 3.528104 2.686864 0.000000 10 H 1.096610 2.881271 3.951991 3.083109 0.000000 11 H 1.098503 2.289892 3.528156 2.509004 1.758416 12 H 2.191225 1.758415 3.083108 3.952009 2.275049 13 H 4.496446 4.172250 2.443579 4.394202 5.012023 14 H 3.817995 3.616019 3.079149 4.586740 3.977980 15 H 2.788007 4.787996 4.586693 3.079149 2.457443 16 H 3.516447 5.364204 4.394159 2.443582 3.718489 11 12 13 14 15 11 H 0.000000 12 H 2.881242 0.000000 13 H 5.364226 3.718498 0.000000 14 H 4.787991 2.457460 1.846523 0.000000 15 H 3.616005 3.978040 4.976036 4.301225 0.000000 16 H 4.172247 5.012079 4.964052 4.976081 1.846523 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): 5.2136457 2.3639939 1.8452954 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8967576887 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913878. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.550411435 A.U. after 10 cycles Convg = 0.4076D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D+01 4.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D+00 5.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-02 5.08D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-08 2.40D-05. 15 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-12 5.30D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-15 1.07D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 59.76 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 -0.000008271 0.000243491 0.000080651 2 6 0.000186152 0.000376848 0.000107674 3 6 0.000988696 -0.000589524 -0.000156349 4 6 -0.000988683 -0.000589400 -0.000156622 5 6 -0.000186222 0.000376604 0.000107648 6 6 0.000008319 0.000243624 0.000081015 7 1 -0.000003108 0.000018282 0.000007660 8 1 -0.000030099 0.000070899 0.000116166 9 1 0.000030082 0.000070836 0.000116057 10 1 -0.000000971 0.000019956 0.000003666 11 1 0.000003082 0.000018275 0.000007754 12 1 0.000001013 0.000019883 0.000003616 13 1 0.000100851 -0.000044926 -0.000017376 14 1 0.000130467 -0.000094973 -0.000142118 15 1 -0.000130454 -0.000094920 -0.000142027 16 1 -0.000100852 -0.000044956 -0.000017416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988696 RMS 0.000264772 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 = 0.29931 NET REACTION COORDINATE UP TO THIS POINT = 11.66887 # 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 0.790660 -1.116465 0.231025 2 6 0 1.427327 0.071146 -0.448792 3 6 0 2.075547 1.055777 0.183966 4 6 0 -2.075544 1.055782 0.183945 5 6 0 -1.427337 0.071129 -0.448792 6 6 0 -0.790654 -1.116453 0.231061 7 1 0 1.144198 -2.039247 -0.249091 8 1 0 1.329465 0.113622 -1.534318 9 1 0 -1.329504 0.113561 -1.534322 10 1 0 -1.138001 -1.154624 1.270522 11 1 0 -1.144226 -2.039259 -0.248983 12 1 0 1.138054 -1.154705 1.270467 13 1 0 2.509986 1.895510 -0.350346 14 1 0 2.192496 1.060277 1.265610 15 1 0 -2.192463 1.060322 1.265593 16 1 0 -2.509998 1.895495 -0.350386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509277 0.000000 3 C 2.524240 1.337935 0.000000 4 C 3.596665 3.693233 4.151091 0.000000 5 C 2.606154 2.854664 3.693252 1.337935 0.000000 6 C 1.581314 2.606152 3.596653 2.524236 1.509277 7 H 1.098648 2.138645 3.261000 4.487033 3.332620 8 H 2.218076 1.090756 2.096854 3.928636 2.963128 9 H 3.020680 2.963155 3.928696 2.096855 1.090756 10 H 2.191288 3.322568 4.048873 2.635438 2.131250 11 H 2.196757 3.332659 4.487052 3.260990 2.138647 12 H 1.096625 2.131254 2.635453 4.048950 3.322612 13 H 3.516542 2.123711 1.085991 4.692301 4.340572 14 H 2.788138 2.122036 1.087958 4.402974 4.125624 15 H 3.835069 4.125586 4.402936 1.087957 2.122035 16 H 4.506028 4.340560 4.692322 1.085992 2.123712 6 7 8 9 10 6 C 0.000000 7 H 2.196758 0.000000 8 H 3.020687 2.514155 0.000000 9 H 2.218078 3.522158 2.658968 0.000000 10 H 1.096625 2.881009 3.945119 3.084172 0.000000 11 H 1.098648 2.288424 3.522234 2.514171 1.758270 12 H 2.191288 1.758269 3.084171 3.945147 2.276055 13 H 4.506016 4.166286 2.443470 4.395318 5.023778 14 H 3.835052 3.605592 3.079055 4.597866 3.999753 15 H 2.788130 4.799468 4.597795 3.079054 2.453141 16 H 3.516540 5.370810 4.395253 2.443473 3.716577 11 12 13 14 15 11 H 0.000000 12 H 2.880966 0.000000 13 H 5.370842 3.716591 0.000000 14 H 4.799461 2.453164 1.846545 0.000000 15 H 3.605570 3.999839 5.042005 4.384959 0.000000 16 H 4.166281 5.023860 5.019984 5.042071 1.846545 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): 5.2687703 2.3306620 1.8307180 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6855696011 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4914170. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.550575807 A.U. after 10 cycles Convg = 0.5129D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.99D+01 4.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D+00 5.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-02 5.03D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-05 1.07D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-08 2.39D-05. 15 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-12 5.21D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.16D-15 1.08D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 59.85 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 -0.000005778 0.000220864 0.000070861 2 6 0.000195579 0.000353717 0.000113332 3 6 0.000844544 -0.000544561 -0.000154163 4 6 -0.000844534 -0.000544368 -0.000154568 5 6 -0.000195676 0.000353345 0.000113291 6 6 0.000005850 0.000221067 0.000071408 7 1 -0.000003009 0.000016710 0.000006444 8 1 -0.000018991 0.000063875 0.000108730 9 1 0.000018970 0.000063781 0.000108556 10 1 -0.000000573 0.000016853 0.000003020 11 1 0.000002970 0.000016700 0.000006587 12 1 0.000000635 0.000016743 0.000002944 13 1 0.000088240 -0.000042194 -0.000016322 14 1 0.000106892 -0.000085184 -0.000131944 15 1 -0.000106878 -0.000085104 -0.000131795 16 1 -0.000088241 -0.000042243 -0.000016381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000844544 RMS 0.000235079 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 = 0.29931 NET REACTION COORDINATE UP TO THIS POINT = 11.96817 # 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 0.790377 -1.110731 0.232710 2 6 0 1.429206 0.075215 -0.447975 3 6 0 2.100309 1.046518 0.181581 4 6 0 -2.100303 1.046527 0.181548 5 6 0 -1.429222 0.075188 -0.447976 6 6 0 -0.790368 -1.110712 0.232767 7 1 0 1.143387 -2.034008 -0.247169 8 1 0 1.316513 0.126226 -1.531658 9 1 0 -1.316573 0.126130 -1.531667 10 1 0 -1.138439 -1.148868 1.272001 11 1 0 -1.143432 -2.034027 -0.246999 12 1 0 1.138519 -1.148996 1.271917 13 1 0 2.538198 1.883932 -0.353554 14 1 0 2.233571 1.041803 1.261321 15 1 0 -2.233519 1.041875 1.261294 16 1 0 -2.538218 1.883907 -0.353619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509272 0.000000 3 C 2.524334 1.337965 0.000000 4 C 3.607272 3.714455 4.200612 0.000000 5 C 2.606982 2.858427 3.714487 1.337965 0.000000 6 C 1.580745 2.606979 3.607253 2.524328 1.509272 7 H 1.098790 2.137952 3.254100 4.493887 3.332769 8 H 2.218079 1.090720 2.096774 3.931496 2.952292 9 H 3.013650 2.952335 3.931592 2.096776 1.090720 10 H 2.191326 3.324078 4.061801 2.633255 2.131007 11 H 2.195954 3.332830 4.493918 3.254085 2.137956 12 H 1.096639 2.131013 2.633278 4.061920 3.324147 13 H 3.516616 2.123731 1.085992 4.743762 4.361294 14 H 2.788234 2.122024 1.087943 4.466363 4.155971 15 H 3.851707 4.155909 4.466304 1.087943 2.122023 16 H 4.515660 4.361275 4.743795 1.085992 2.123733 6 7 8 9 10 6 C 0.000000 7 H 2.195956 0.000000 8 H 3.013661 2.519225 0.000000 9 H 2.218083 3.516750 2.633085 0.000000 10 H 1.096639 2.880638 3.938674 3.085110 0.000000 11 H 1.098790 2.286819 3.516869 2.519251 1.758093 12 H 2.191325 1.758093 3.085110 3.938718 2.276958 13 H 4.515641 4.160176 2.443352 4.397394 5.035669 14 H 3.851682 3.595087 3.078962 4.608987 4.021144 15 H 2.788222 4.810406 4.608874 3.078962 2.449218 16 H 3.516613 5.377323 4.397291 2.443357 3.714801 11 12 13 14 15 11 H 0.000000 12 H 2.880571 0.000000 13 H 5.377374 3.714822 0.000000 14 H 4.810396 2.449255 1.846565 0.000000 15 H 3.595053 4.021277 5.107454 4.467090 0.000000 16 H 4.160168 5.035798 5.076416 5.107557 1.846565 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): 5.3263720 2.2977833 1.8160799 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4737465395 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4914170. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.550718381 A.U. after 10 cycles Convg = 0.5951D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D+01 4.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.57D+00 5.53D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-02 4.97D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-08 2.37D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.30D-12 5.12D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-15 1.06D-08. Inverted reduced A of dimension 257 with in-core refinement. Isotropic polarizability for W= 0.000000 59.94 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 -0.000003478 0.000195907 0.000063100 2 6 0.000199745 0.000329517 0.000115456 3 6 0.000700870 -0.000496884 -0.000150095 4 6 -0.000700865 -0.000496556 -0.000150741 5 6 -0.000199890 0.000328902 0.000115389 6 6 0.000003593 0.000196240 0.000063984 7 1 -0.000002848 0.000014942 0.000005470 8 1 -0.000009588 0.000056956 0.000102571 9 1 0.000009562 0.000056804 0.000102265 10 1 0.000000110 0.000014617 0.000002570 11 1 0.000002786 0.000014924 0.000005701 12 1 -0.000000011 0.000014437 0.000002442 13 1 0.000074878 -0.000038980 -0.000015434 14 1 0.000087756 -0.000075946 -0.000123711 15 1 -0.000087745 -0.000075815 -0.000123443 16 1 -0.000074875 -0.000039065 -0.000015526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000700870 RMS 0.000205658 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 = 0.29931 NET REACTION COORDINATE UP TO THIS POINT = 12.26749 # 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 0.790110 -1.104853 0.234461 2 6 0 1.431315 0.079349 -0.447008 3 6 0 2.124947 1.037072 0.178998 4 6 0 -2.124936 1.037087 0.178939 5 6 0 -1.431342 0.079302 -0.447014 6 6 0 -0.790095 -1.104819 0.234557 7 1 0 1.142516 -2.028634 -0.245213 8 1 0 1.304224 0.139003 -1.528622 9 1 0 -1.304325 0.138837 -1.528643 10 1 0 -1.138822 -1.143037 1.273582 11 1 0 -1.142593 -2.028666 -0.244923 12 1 0 1.138958 -1.143257 1.273439 13 1 0 2.566428 1.872032 -0.357019 14 1 0 2.274169 1.023047 1.256563 15 1 0 -2.274080 1.023172 1.256516 16 1 0 -2.566460 1.871990 -0.357131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509265 0.000000 3 C 2.524423 1.337999 0.000000 4 C 3.617801 3.735772 4.249884 0.000000 5 C 2.607964 2.862656 3.735827 1.337999 0.000000 6 C 1.580205 2.607959 3.617770 2.524413 1.509265 7 H 1.098931 2.137222 3.247103 4.500533 3.332996 8 H 2.218097 1.090688 2.096684 3.934649 2.942237 9 H 3.006985 2.942312 3.934816 2.096686 1.090687 10 H 2.191348 3.325697 4.074700 2.631275 2.130758 11 H 2.195127 3.333103 4.500587 3.247076 2.137229 12 H 1.096652 2.130769 2.631314 4.074903 3.325816 13 H 3.516675 2.123745 1.085992 4.795131 4.382253 14 H 2.788384 2.122057 1.087939 4.529194 4.186124 15 H 3.868119 4.186018 4.529093 1.087938 2.122053 16 H 4.525278 4.382219 4.795188 1.085992 2.123747 6 7 8 9 10 6 C 0.000000 7 H 2.195130 0.000000 8 H 3.007003 2.524270 0.000000 9 H 2.218104 3.511716 2.608549 0.000000 10 H 1.096652 2.880195 3.932487 3.085945 0.000000 11 H 1.098931 2.285109 3.511921 2.524315 1.757900 12 H 2.191347 1.757899 3.085944 3.932564 2.277780 13 H 4.525246 4.153941 2.443195 4.399932 5.047611 14 H 3.868078 3.584512 3.078894 4.620046 4.042365 15 H 2.788361 4.820979 4.619850 3.078893 2.445723 16 H 3.516669 5.383669 4.399753 2.443204 3.713188 11 12 13 14 15 11 H 0.000000 12 H 2.880078 0.000000 13 H 5.383758 3.713224 0.000000 14 H 4.820963 2.445785 1.846575 0.000000 15 H 3.584452 4.042590 5.172483 4.548249 0.000000 16 H 4.153927 5.047831 5.132888 5.172659 1.846574 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): 5.3863807 2.2655027 1.8014497 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2626999761 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4914184. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.550840316 A.U. after 10 cycles Convg = 0.6843D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D+01 4.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D+00 5.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-02 4.90D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-05 1.04D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-08 2.36D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-12 5.01D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-15 1.06D-08. Inverted reduced A of dimension 257 with in-core refinement. Isotropic polarizability for W= 0.000000 60.03 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 -0.000001416 0.000170814 0.000057927 2 6 0.000199451 0.000306850 0.000114794 3 6 0.000567625 -0.000451309 -0.000144289 4 6 -0.000567641 -0.000450696 -0.000145426 5 6 -0.000199682 0.000305733 0.000114678 6 6 0.000001616 0.000171411 0.000059490 7 1 -0.000002654 0.000013119 0.000004868 8 1 -0.000001893 0.000050845 0.000099066 9 1 0.000001865 0.000050573 0.000098467 10 1 0.000000616 0.000012776 0.000002412 11 1 0.000002544 0.000013088 0.000005277 12 1 -0.000000444 0.000012458 0.000002181 13 1 0.000061931 -0.000035312 -0.000014868 14 1 0.000070120 -0.000067552 -0.000120045 15 1 -0.000070124 -0.000067320 -0.000119505 16 1 -0.000061917 -0.000035477 -0.000015025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567641 RMS 0.000178880 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 = 0.29931 NET REACTION COORDINATE UP TO THIS POINT = 12.56680 # 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 0.789860 -1.098843 0.236366 2 6 0 1.433569 0.083536 -0.445892 3 6 0 2.149429 1.027455 0.176127 4 6 0 -2.149407 1.027485 0.176012 5 6 0 -1.433620 0.083445 -0.445906 6 6 0 -0.789833 -1.098778 0.236549 7 1 0 1.141584 -2.023152 -0.243108 8 1 0 1.292329 0.151954 -1.525198 9 1 0 -1.292523 0.151630 -1.525245 10 1 0 -1.139148 -1.137009 1.275388 11 1 0 -1.141735 -2.023215 -0.242547 12 1 0 1.139408 -1.137437 1.275113 13 1 0 2.594501 1.859852 -0.360907 14 1 0 2.314486 1.004017 1.251219 15 1 0 -2.314316 1.004259 1.251130 16 1 0 -2.594562 1.859770 -0.361126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509257 0.000000 3 C 2.524520 1.338038 0.000000 4 C 3.628250 3.757063 4.298836 0.000000 5 C 2.609053 2.867188 3.757169 1.338038 0.000000 6 C 1.579692 2.609042 3.628192 2.524500 1.509257 7 H 1.099069 2.136471 3.240017 4.506958 3.333249 8 H 2.218124 1.090657 2.096576 3.937794 2.932637 9 H 3.000545 2.932783 3.938117 2.096580 1.090655 10 H 2.191368 3.327371 4.087544 2.629502 2.130510 11 H 2.194283 3.333457 4.507065 3.239964 2.136485 12 H 1.096663 2.130531 2.629576 4.087935 3.327601 13 H 3.516723 2.123743 1.085992 4.846213 4.403249 14 H 2.788625 2.122142 1.087942 4.591618 4.216157 15 H 3.884416 4.215952 4.591426 1.087940 2.122135 16 H 4.534831 4.403184 4.846322 1.085992 2.123748 6 7 8 9 10 6 C 0.000000 7 H 2.194290 0.000000 8 H 3.000579 2.529340 0.000000 9 H 2.218137 3.506912 2.584852 0.000000 10 H 1.096663 2.879725 3.926421 3.086690 0.000000 11 H 1.099069 2.283319 3.507309 2.529428 1.757696 12 H 2.191365 1.757694 3.086690 3.926574 2.278556 13 H 4.534772 4.147597 2.442979 4.402574 5.059522 14 H 3.884339 3.573858 3.078849 4.630964 4.063515 15 H 2.788582 4.831274 4.630584 3.078847 2.442670 16 H 3.516712 5.389787 4.402229 2.442994 3.711750 11 12 13 14 15 11 H 0.000000 12 H 2.879497 0.000000 13 H 5.389961 3.711819 0.000000 14 H 4.831245 2.442786 1.846568 0.000000 15 H 3.573740 4.063945 5.237097 4.628801 0.000000 16 H 4.147571 5.059947 5.189063 5.237434 1.846566 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): 5.4487753 2.2339263 1.7868824 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0537239332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4914184. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.550943248 A.U. after 10 cycles Convg = 0.7785D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.72D+01 4.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.24D+00 5.45D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-02 4.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-08 2.34D-05. 13 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.75D-12 4.88D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-15 1.05D-08. Inverted reduced A of dimension 255 with in-core refinement. Isotropic polarizability for W= 0.000000 60.12 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 0.000000431 0.000146826 0.000054488 2 6 0.000196471 0.000286265 0.000112396 3 6 0.000446976 -0.000409077 -0.000137898 4 6 -0.000447058 -0.000407790 -0.000140156 5 6 -0.000196882 0.000283979 0.000112182 6 6 -0.000000045 0.000148026 0.000057589 7 1 -0.000002480 0.000011328 0.000004518 8 1 0.000004690 0.000045426 0.000097385 9 1 -0.000004699 0.000044884 0.000096056 10 1 0.000000757 0.000010942 0.000002563 11 1 0.000002264 0.000011274 0.000005337 12 1 -0.000000419 0.000010311 0.000002101 13 1 0.000049995 -0.000031430 -0.000014492 14 1 0.000051685 -0.000059818 -0.000119249 15 1 -0.000051743 -0.000059355 -0.000118024 16 1 -0.000049943 -0.000031791 -0.000014796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447058 RMS 0.000155341 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 = 0.29931 NET REACTION COORDINATE UP TO THIS POINT = 12.86612 # 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 0.789632 -1.092694 0.238493 2 6 0 1.435932 0.087757 -0.444639 3 6 0 2.173743 1.017673 0.172894 4 6 0 -2.173693 1.017740 0.172637 5 6 0 -1.436047 0.087549 -0.444678 6 6 0 -0.789572 -1.092546 0.238906 7 1 0 1.140555 -2.017570 -0.240784 8 1 0 1.280729 0.165023 -1.521394 9 1 0 -1.281166 0.164286 -1.521514 10 1 0 -1.139362 -1.130540 1.277605 11 1 0 -1.140896 -2.017715 -0.239514 12 1 0 1.139947 -1.131515 1.276985 13 1 0 2.622369 1.847389 -0.365332 14 1 0 2.354510 0.984756 1.245212 15 1 0 -2.354127 0.985307 1.245021 16 1 0 -2.622505 1.847200 -0.365828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509251 0.000000 3 C 2.524622 1.338079 0.000000 4 C 3.638622 3.778266 4.347436 0.000000 5 C 2.610239 2.871980 3.778507 1.338078 0.000000 6 C 1.579205 2.610215 3.638491 2.524577 1.509252 7 H 1.099204 2.135699 3.232848 4.513122 3.333464 8 H 2.218160 1.090624 2.096449 3.940799 2.923387 9 H 2.994300 2.923720 3.941533 2.096458 1.090620 10 H 2.191393 3.329041 4.100228 2.627908 2.130263 11 H 2.193421 3.333937 4.513368 3.232727 2.135730 12 H 1.096673 2.130310 2.628072 4.101108 3.329563 13 H 3.516762 2.123729 1.085993 4.896931 4.424260 14 H 2.788929 2.122260 1.087946 4.653615 4.246061 15 H 3.900565 4.245597 4.653183 1.087941 2.122245 16 H 4.544323 4.424112 4.897176 1.085993 2.123740 6 7 8 9 10 6 C 0.000000 7 H 2.193437 0.000000 8 H 2.994375 2.534428 0.000000 9 H 2.218191 3.502214 2.561895 0.000000 10 H 1.096673 2.879297 3.920423 3.087353 0.000000 11 H 1.099205 2.281452 3.503117 2.534626 1.757478 12 H 2.191385 1.757475 3.087354 3.920776 2.279309 13 H 4.544190 4.141158 2.442710 4.405357 5.071284 14 H 3.900396 3.563122 3.078811 4.641776 4.084442 15 H 2.788830 4.841249 4.640915 3.078804 2.439985 16 H 3.516739 5.395620 4.404576 2.442744 3.710461 11 12 13 14 15 11 H 0.000000 12 H 2.878778 0.000000 13 H 5.396019 3.710613 0.000000 14 H 4.841189 2.440242 1.846547 0.000000 15 H 3.562852 4.085402 5.301125 4.708637 0.000000 16 H 4.141098 5.072241 5.244874 5.301881 1.846544 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): 5.5136111 2.2030830 1.7724061 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.8473807178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4914184. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.551028383 A.U. after 10 cycles Convg = 0.9230D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D+01 4.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D+00 5.41D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-02 4.77D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-05 1.00D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-08 2.32D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-12 4.72D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-15 1.06D-08. Inverted reduced A of dimension 256 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 0.000002378 0.000123076 0.000050438 2 6 0.000192081 0.000266906 0.000108462 3 6 0.000334294 -0.000368352 -0.000130694 4 6 -0.000334609 -0.000365170 -0.000135945 5 6 -0.000192905 0.000261387 0.000108015 6 6 -0.000001546 0.000125878 0.000057614 7 1 -0.000002397 0.000009572 0.000004025 8 1 0.000010674 0.000040319 0.000095949 9 1 -0.000010572 0.000039047 0.000092496 10 1 0.000000867 0.000009342 0.000003056 11 1 0.000001913 0.000009493 0.000005950 12 1 -0.000000094 0.000007890 0.000002008 13 1 0.000038809 -0.000027468 -0.000013924 14 1 0.000032568 -0.000052301 -0.000118054 15 1 -0.000032841 -0.000051218 -0.000114796 16 1 -0.000038621 -0.000028400 -0.000014599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368352 RMS 0.000134117 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 = 0.29931 NET REACTION COORDINATE UP TO THIS POINT = 13.16543 # 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 0.789454 -1.086434 0.240781 2 6 0 1.438377 0.092049 -0.443266 3 6 0 2.197895 1.007715 0.169313 4 6 0 -2.197748 1.007904 0.168594 5 6 0 -1.438706 0.091448 -0.443389 6 6 0 -0.789285 -1.086010 0.241957 7 1 0 1.139263 -2.011848 -0.238578 8 1 0 1.269321 0.178323 -1.517212 9 1 0 -1.270571 0.176203 -1.517588 10 1 0 -1.139187 -1.122973 1.280666 11 1 0 -1.140236 -2.012265 -0.234944 12 1 0 1.140851 -1.125768 1.278899 13 1 0 2.650006 1.834675 -0.370235 14 1 0 2.394223 0.965189 1.238557 15 1 0 -2.393122 0.966770 1.238050 16 1 0 -2.650393 1.834127 -0.371641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509252 0.000000 3 C 2.524732 1.338119 0.000000 4 C 3.648951 3.799285 4.395643 0.000000 5 C 2.611550 2.877083 3.799976 1.338118 0.000000 6 C 1.578740 2.611480 3.648589 2.524604 1.509256 7 H 1.099337 2.134889 3.225653 4.518886 3.333426 8 H 2.218202 1.090589 2.096308 3.943439 2.914456 9 H 2.988280 2.915416 3.945542 2.096328 1.090576 10 H 2.191428 3.330474 4.112305 2.626384 2.129998 11 H 2.192528 3.334783 4.519603 3.225305 2.134980 12 H 1.096684 2.130129 2.626837 4.114800 3.331967 13 H 3.516798 2.123705 1.085993 4.947182 4.445420 14 H 2.789264 2.122391 1.087951 4.715171 4.275945 15 H 3.916502 4.274616 4.713948 1.087934 2.122342 16 H 4.553822 4.444998 4.947877 1.085995 2.123738 6 7 8 9 10 6 C 0.000000 7 H 2.192575 0.000000 8 H 2.988489 2.539423 0.000000 9 H 2.218291 3.497247 2.539892 0.000000 10 H 1.096684 2.879155 3.914384 3.087935 0.000000 11 H 1.099340 2.279501 3.499835 2.539991 1.757246 12 H 2.191405 1.757235 3.087943 3.915409 2.280041 13 H 4.553449 4.134661 2.442407 4.408840 5.082435 14 H 3.916037 3.552408 3.078770 4.652907 4.104531 15 H 2.788979 4.850808 4.650441 3.078743 2.437456 16 H 3.516735 5.400993 4.406606 2.442502 3.709219 11 12 13 14 15 11 H 0.000000 12 H 2.877664 0.000000 13 H 5.402146 3.709638 0.000000 14 H 4.850652 2.438169 1.846522 0.000000 15 H 3.551631 4.107232 5.364045 4.787345 0.000000 16 H 4.134488 5.085155 5.300399 5.366185 1.846511 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): 5.5809468 2.1729600 1.7580350 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6435491462 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4914184. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.551096190 A.U. after 11 cycles Convg = 0.4159D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D+01 4.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D+00 5.37D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-02 4.69D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-05 9.76D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-08 2.29D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-12 4.48D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-15 1.03D-08. Inverted reduced A of dimension 256 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 0.000004923 0.000096730 0.000040653 2 6 0.000185730 0.000250169 0.000103236 3 6 0.000223935 -0.000327918 -0.000119213 4 6 -0.000225281 -0.000317889 -0.000134601 5 6 -0.000187616 0.000233133 0.000102062 6 6 -0.000002873 0.000104960 0.000061475 7 1 -0.000002678 0.000007929 0.000002263 8 1 0.000016343 0.000035784 0.000095442 9 1 -0.000015606 0.000032007 0.000084173 10 1 0.000001597 0.000008639 0.000003993 11 1 0.000001377 0.000008008 0.000008039 12 1 0.000000651 0.000004451 0.000001155 13 1 0.000027908 -0.000022944 -0.000012554 14 1 0.000013781 -0.000045143 -0.000116321 15 1 -0.000015079 -0.000041916 -0.000105416 16 1 -0.000027111 -0.000026000 -0.000014386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327918 RMS 0.000114257 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 = 0.29928 NET REACTION COORDINATE UP TO THIS POINT = 13.46471 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789499 -1.080501 0.242167 2 6 0 1.440564 0.096917 -0.441690 3 6 0 2.221804 0.997507 0.165989 4 6 0 -2.221170 0.998293 0.163053 5 6 0 -1.441954 0.094367 -0.442239 6 6 0 -0.788797 -1.078730 0.247080 7 1 0 1.136697 -2.005636 -0.239926 8 1 0 1.257009 0.193636 -1.512341 9 1 0 -1.262285 0.184674 -1.514048 10 1 0 -1.136890 -1.111187 1.286571 11 1 0 -1.140760 -2.007394 -0.224696 12 1 0 1.143829 -1.122912 1.279189 13 1 0 2.676803 1.822331 -0.374396 14 1 0 2.434238 0.944098 1.231685 15 1 0 -2.429580 0.950765 1.229741 16 1 0 -2.678409 1.819997 -0.380216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509258 0.000000 3 C 2.524960 1.338160 0.000000 4 C 3.659477 3.819226 4.442975 0.000000 5 C 2.613064 2.882518 3.822136 1.338147 0.000000 6 C 1.578304 2.612776 3.658013 2.524436 1.509282 7 H 1.099470 2.133957 3.218865 4.523412 3.331723 8 H 2.218172 1.090569 2.096146 3.943621 2.905059 9 H 2.982411 2.909131 3.952480 2.096212 1.090510 10 H 2.191505 3.330115 4.121058 2.624474 2.129603 11 H 2.191573 3.337431 4.526467 3.217420 2.134348 12 H 1.096706 2.130131 2.626295 4.131403 3.336368 13 H 3.516888 2.123645 1.085989 4.995801 4.467059 14 H 2.789859 2.122566 1.087974 4.776791 4.306846 15 H 3.932405 4.301249 4.771700 1.087896 2.122343 16 H 4.563621 4.465280 4.998692 1.086005 2.123786 6 7 8 9 10 6 C 0.000000 7 H 2.191770 0.000000 8 H 2.983253 2.543680 0.000000 9 H 2.218547 3.489406 2.519310 0.000000 10 H 1.096706 2.880873 3.907329 3.088438 0.000000 11 H 1.099485 2.277509 3.500266 2.546047 1.757024 12 H 2.191402 1.756975 3.088486 3.911693 2.280761 13 H 4.562101 4.128357 2.442003 4.415557 5.090048 14 H 3.930551 3.542623 3.078755 4.666910 4.120699 15 H 2.788663 4.859892 4.656521 3.078612 2.434321 16 H 3.516639 5.404644 4.406163 2.442389 3.707600 11 12 13 14 15 11 H 0.000000 12 H 2.874600 0.000000 13 H 5.409528 3.709287 0.000000 14 H 4.859317 2.437199 1.846517 0.000000 15 H 3.539371 4.131807 5.422916 4.863822 0.000000 16 H 4.127647 5.101357 5.355216 5.431812 1.846467 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): 5.6501542 2.1438054 1.7439111 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4435161936 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4914184. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.551146952 A.U. after 11 cycles Convg = 0.4527D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D+01 4.10D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D+00 5.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-02 4.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-05 9.51D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-08 2.27D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.93D-12 4.11D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-15 1.02D-08. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 60.35 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 0.000009993 0.000055267 0.000003195 2 6 0.000173153 0.000252214 0.000096515 3 6 0.000113466 -0.000296009 -0.000084227 4 6 -0.000121587 -0.000249189 -0.000149780 5 6 -0.000179128 0.000175229 0.000092144 6 6 -0.000003407 0.000089896 0.000091602 7 1 -0.000006462 0.000009399 -0.000005322 8 1 0.000022970 0.000035381 0.000110394 9 1 -0.000017639 0.000018797 0.000057368 10 1 0.000007237 0.000013284 0.000001987 11 1 0.000001755 0.000012261 0.000020491 12 1 0.000002426 -0.000004462 -0.000007876 13 1 0.000018257 -0.000014134 -0.000007923 14 1 -0.000006084 -0.000041299 -0.000127910 15 1 -0.000001729 -0.000027198 -0.000076093 16 1 -0.000013223 -0.000029436 -0.000014566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296009 RMS 0.000096415 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: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29813 NET REACTION COORDINATE UP TO THIS POINT = 13.76284 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001441 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.149613 -1.223915 0.186612 2 6 0 1.432046 -0.003028 -0.406327 3 6 0 1.104893 1.226728 0.187436 4 6 0 -1.104893 1.226728 0.187438 5 6 0 -1.432047 -0.003029 -0.406323 6 6 0 -1.149612 -1.223915 0.186616 7 1 0 1.348288 -2.152815 -0.339225 8 1 0 1.628614 -0.000173 -1.479000 9 1 0 -1.628618 -0.000175 -1.478996 10 1 0 -1.109943 -1.305517 1.269210 11 1 0 -1.348288 -2.152816 -0.339219 12 1 0 1.109947 -1.305517 1.269207 13 1 0 1.324928 2.151796 -0.338196 14 1 0 1.124292 1.309269 1.271496 15 1 0 -1.124291 1.309270 1.271497 16 1 0 -1.324930 2.151795 -0.338194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386329 0.000000 3 C 2.451051 1.404238 0.000000 4 C 3.329933 2.881131 2.209787 0.000000 5 C 2.916694 2.864093 2.881131 1.404238 0.000000 6 C 2.299225 2.916694 3.329932 2.451051 1.386329 7 H 1.085740 2.152464 3.428983 4.209131 3.515159 8 H 2.121615 1.090539 2.134614 3.428464 3.243191 9 H 3.462710 3.243192 3.428465 2.134615 1.090540 10 H 2.506845 3.311436 3.533837 2.753638 2.146541 11 H 2.716407 3.515160 4.209131 3.428983 2.152464 12 H 1.086391 2.146541 2.753638 3.533838 3.311436 13 H 3.420757 2.158560 1.086487 2.652559 3.499831 14 H 2.755837 2.152191 1.087371 2.480174 3.327472 15 H 3.572764 3.327474 2.480175 1.087370 2.152190 16 H 4.218317 3.499831 2.652560 1.086487 2.158560 6 7 8 9 10 6 C 0.000000 7 H 2.716408 0.000000 8 H 3.462710 2.451844 0.000000 9 H 2.121615 3.846415 3.257232 0.000000 10 H 1.086390 3.057430 4.093443 3.086354 0.000000 11 H 1.085740 2.696577 3.846417 2.451844 1.833513 12 H 2.506845 1.833513 3.086354 4.093443 2.219890 13 H 4.218317 4.304674 2.454512 3.828294 4.523866 14 H 3.572762 3.824999 3.087752 4.105894 3.439320 15 H 2.755837 4.549077 4.105894 3.087751 2.614828 16 H 3.420757 5.067125 3.828293 2.454512 3.818766 11 12 13 14 15 11 H 0.000000 12 H 3.057429 0.000000 13 H 5.067126 3.818766 0.000000 14 H 4.549076 2.614827 1.827899 0.000000 15 H 3.824999 3.439323 3.049531 2.248584 0.000000 16 H 4.304674 4.523867 2.649857 3.049531 1.827898 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): 4.4079354 3.4893616 2.2416537 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9263027580 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.493343319 A.U. after 14 cycles Convg = 0.5756D-08 -V/T = 2.0062 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D+02 9.05D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D+01 8.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-01 7.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-05 2.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-08 2.92D-05. 18 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-11 1.08D-06. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.84D-15 2.08D-08. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 69.45 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 0.004526467 0.000174887 0.000217599 2 6 -0.000029595 -0.000591196 -0.000193700 3 6 -0.005129337 0.000370990 0.000442643 4 6 0.005129233 0.000370527 0.000442211 5 6 0.000029466 -0.000590722 -0.000194193 6 6 -0.004526476 0.000174168 0.000216915 7 1 0.000262526 0.000009433 -0.000005617 8 1 0.000044008 0.000001937 0.000004330 9 1 -0.000043922 0.000001935 0.000004666 10 1 0.000086798 0.000031895 -0.000266450 11 1 -0.000262484 0.000009767 -0.000005478 12 1 -0.000086751 0.000031867 -0.000267122 13 1 -0.000172364 -0.000026790 0.000021418 14 1 0.000146521 0.000028897 -0.000219528 15 1 -0.000146427 0.000028937 -0.000218884 16 1 0.000172336 -0.000026530 0.000021191 ------------------------------------------------------------------- Cartesian Forces: Max 0.005129337 RMS 0.001411988 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: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29932 NET REACTION COORDINATE UP TO THIS POINT = 0.29932 # 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 1.170349 -1.222659 0.186214 2 6 0 1.431686 -0.005900 -0.406558 3 6 0 1.081006 1.228137 0.188131 4 6 0 -1.081006 1.228137 0.188133 5 6 0 -1.431687 -0.005901 -0.406554 6 6 0 -1.170348 -1.222659 0.186218 7 1 0 1.361324 -2.152953 -0.339585 8 1 0 1.630188 -0.000049 -1.478843 9 1 0 -1.630192 -0.000050 -1.478839 10 1 0 -1.103140 -1.303994 1.267102 11 1 0 -1.361324 -2.152954 -0.339579 12 1 0 1.103144 -1.303995 1.267098 13 1 0 1.313996 2.150983 -0.337053 14 1 0 1.131084 1.311038 1.271879 15 1 0 -1.131082 1.311039 1.271881 16 1 0 -1.313998 2.150982 -0.337051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378469 0.000000 3 C 2.452425 1.414030 0.000000 4 C 3.327913 2.861840 2.162012 0.000000 5 C 2.932996 2.863374 2.861840 1.414030 0.000000 6 C 2.340697 2.932996 3.327913 2.452425 1.378469 7 H 1.085534 2.149249 3.433487 4.204193 3.523525 8 H 2.116280 1.090519 2.142159 3.411425 3.244213 9 H 3.479971 3.244213 3.411426 2.142159 1.090519 10 H 2.518668 3.303260 3.513739 2.752518 2.143389 11 H 2.747959 3.523526 4.204193 3.433488 2.149249 12 H 1.086022 2.143389 2.752518 3.513740 3.303261 13 H 3.417002 2.161210 1.087082 2.619828 3.492243 14 H 2.756779 2.154493 1.088068 2.464695 3.334556 15 H 3.590945 3.334557 2.464695 1.088067 2.154493 16 H 4.222231 3.492242 2.619829 1.087082 2.161210 6 7 8 9 10 6 C 0.000000 7 H 2.747959 0.000000 8 H 3.479972 2.450550 0.000000 9 H 2.116280 3.857727 3.260379 0.000000 10 H 1.086022 3.061985 4.087978 3.085165 0.000000 11 H 1.085534 2.722648 3.857728 2.450550 1.835434 12 H 2.518667 1.835434 3.085165 4.087978 2.206284 13 H 4.222231 4.304197 2.455728 3.820846 4.511400 14 H 3.590943 3.827410 3.087803 4.112183 3.439502 15 H 2.756780 4.561596 4.112183 3.087803 2.615187 16 H 3.417002 5.067664 3.820844 2.455728 3.815053 11 12 13 14 15 11 H 0.000000 12 H 3.061984 0.000000 13 H 5.067664 3.815053 0.000000 14 H 4.561594 2.615187 1.824178 0.000000 15 H 3.827410 3.439505 3.045091 2.262166 0.000000 16 H 4.304197 4.511401 2.627994 3.045092 1.824178 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): 4.4078672 3.4918523 2.2425859 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9592642870 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.494614745 A.U. after 12 cycles Convg = 0.5615D-08 -V/T = 2.0062 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D+02 8.73D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D+01 8.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-01 7.36D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-05 2.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-08 2.83D-05. 17 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-11 1.04D-06. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.44D-15 1.71D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 68.99 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 0.008572654 0.000401868 0.000132533 2 6 -0.000190605 -0.001076877 -0.000240641 3 6 -0.010310768 0.000615669 0.000576646 4 6 0.010310744 0.000615636 0.000576612 5 6 0.000190622 -0.001076886 -0.000240623 6 6 -0.008572659 0.000401897 0.000132542 7 1 0.000513215 0.000000369 -0.000007093 8 1 0.000084926 0.000011571 0.000009942 9 1 -0.000084928 0.000011573 0.000009946 10 1 0.000197944 0.000050065 -0.000281849 11 1 -0.000513211 0.000000372 -0.000007088 12 1 -0.000197952 0.000050065 -0.000281837 13 1 -0.000387037 -0.000057679 0.000048973 14 1 0.000232481 0.000055018 -0.000238526 15 1 -0.000232469 0.000055018 -0.000238512 16 1 0.000387043 -0.000057680 0.000048976 ------------------------------------------------------------------- Cartesian Forces: Max 0.010310768 RMS 0.002758382 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: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29923 NET REACTION COORDINATE UP TO THIS POINT = 0.59855 # 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 1.190195 -1.221535 0.185936 2 6 0 1.431089 -0.008545 -0.406909 3 6 0 1.056411 1.229465 0.188880 4 6 0 -1.056411 1.229465 0.188882 5 6 0 -1.431090 -0.008545 -0.406905 6 6 0 -1.190194 -1.221535 0.185940 7 1 0 1.375623 -2.152938 -0.339666 8 1 0 1.632562 0.000336 -1.478590 9 1 0 -1.632566 0.000334 -1.478586 10 1 0 -1.096890 -1.302768 1.264624 11 1 0 -1.375623 -2.152938 -0.339660 12 1 0 1.096894 -1.302769 1.264620 13 1 0 1.302811 2.149903 -0.335847 14 1 0 1.137211 1.312791 1.271533 15 1 0 -1.137209 1.312792 1.271535 16 1 0 -1.302812 2.149902 -0.335845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371437 0.000000 3 C 2.454650 1.424084 0.000000 4 C 3.324852 2.841705 2.112821 0.000000 5 C 2.948548 2.862178 2.841705 1.424084 0.000000 6 C 2.380389 2.948548 3.324852 2.454650 1.371437 7 H 1.085427 2.146164 3.438300 4.199380 3.532786 8 H 2.111706 1.090491 2.150155 3.394377 3.245697 9 H 3.497366 3.245697 3.394377 2.150155 1.090491 10 H 2.530004 3.295407 3.493727 2.751556 2.140260 11 H 2.779781 3.532786 4.199380 3.438300 2.146164 12 H 1.085754 2.140260 2.751556 3.493728 3.295407 13 H 3.413434 2.163423 1.087776 2.586208 3.483986 14 H 2.757560 2.156261 1.088856 2.447662 3.340547 15 H 3.608067 3.340547 2.447662 1.088856 2.156261 16 H 4.225391 3.483986 2.586208 1.087776 2.163423 6 7 8 9 10 6 C 0.000000 7 H 2.779782 0.000000 8 H 3.497367 2.449439 0.000000 9 H 2.111706 3.870777 3.265127 0.000000 10 H 1.085754 3.067547 4.083283 3.083864 0.000000 11 H 1.085427 2.751245 3.870778 2.449439 1.836902 12 H 2.530004 1.836902 3.083865 4.083283 2.193783 13 H 4.225391 4.303458 2.456672 3.813520 4.499000 14 H 3.608065 3.829370 3.087246 4.117931 3.439826 15 H 2.757560 4.574010 4.117931 3.087246 2.615880 16 H 3.413434 5.068378 3.813518 2.456672 3.811146 11 12 13 14 15 11 H 0.000000 12 H 3.067546 0.000000 13 H 5.068379 3.811146 0.000000 14 H 4.574009 2.615880 1.819849 0.000000 15 H 3.829371 3.439829 3.039429 2.274419 0.000000 16 H 4.303458 4.499001 2.605623 3.039430 1.819849 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): 4.4078553 3.4954616 2.2439358 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0123033444 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.496677436 A.U. after 12 cycles Convg = 0.5756D-08 -V/T = 2.0063 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D+02 8.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-01 7.03D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-05 2.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-08 2.74D-05. 17 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-11 9.83D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-15 1.58D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 68.26 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 0.011894823 0.000548502 0.000109788 2 6 -0.000447353 -0.001407690 -0.000333927 3 6 -0.015378628 0.000775686 0.000702031 4 6 0.015378629 0.000775679 0.000702011 5 6 0.000447353 -0.001407687 -0.000333928 6 6 -0.011894824 0.000548501 0.000109814 7 1 0.000800338 0.000003658 0.000004576 8 1 0.000154004 0.000031470 0.000021258 9 1 -0.000154005 0.000031471 0.000021259 10 1 0.000265516 0.000055367 -0.000310752 11 1 -0.000800336 0.000003659 0.000004577 12 1 -0.000265518 0.000055367 -0.000310752 13 1 -0.000590521 -0.000088472 0.000073042 14 1 0.000276035 0.000081481 -0.000266023 15 1 -0.000276035 0.000081479 -0.000266019 16 1 0.000590522 -0.000088472 0.000073044 ------------------------------------------------------------------- Cartesian Forces: Max 0.015378629 RMS 0.003995002 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: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29926 NET REACTION COORDINATE UP TO THIS POINT = 0.89781 # 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 1.209137 -1.220550 0.185778 2 6 0 1.430227 -0.010877 -0.407348 3 6 0 1.031151 1.230633 0.189645 4 6 0 -1.031151 1.230633 0.189647 5 6 0 -1.430228 -0.010878 -0.407344 6 6 0 -1.209136 -1.220550 0.185782 7 1 0 1.391438 -2.152746 -0.339449 8 1 0 1.635717 0.001080 -1.478200 9 1 0 -1.635721 0.001078 -1.478196 10 1 0 -1.091464 -1.301915 1.261872 11 1 0 -1.391438 -2.152746 -0.339443 12 1 0 1.091468 -1.301916 1.261868 13 1 0 1.291144 2.148537 -0.334608 14 1 0 1.142269 1.314509 1.270450 15 1 0 -1.142267 1.314510 1.270452 16 1 0 -1.291145 2.148536 -0.334606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365279 0.000000 3 C 2.457639 1.434228 0.000000 4 C 3.320723 2.820661 2.062301 0.000000 5 C 2.963334 2.860454 2.820661 1.434228 0.000000 6 C 2.418274 2.963334 3.320723 2.457639 1.365279 7 H 1.085396 2.143295 3.443399 4.194774 3.543163 8 H 2.107883 1.090456 2.158473 3.377232 3.247598 9 H 3.514883 3.247598 3.377233 2.158473 1.090456 10 H 2.541135 3.288160 3.474041 2.750837 2.137246 11 H 2.812088 3.543163 4.194774 3.443399 2.143295 12 H 1.085558 2.137246 2.750837 3.474043 3.288160 13 H 3.410025 2.165111 1.088570 2.551557 3.474799 14 H 2.758172 2.157447 1.089735 2.428770 3.345054 15 H 3.623831 3.345054 2.428770 1.089735 2.157447 16 H 4.227641 3.474798 2.551557 1.088570 2.165111 6 7 8 9 10 6 C 0.000000 7 H 2.812088 0.000000 8 H 3.514883 2.448549 0.000000 9 H 2.107883 3.885794 3.271438 0.000000 10 H 1.085558 3.074563 4.079621 3.082528 0.000000 11 H 1.085396 2.782876 3.885795 2.448549 1.837963 12 H 2.541134 1.837963 3.082528 4.079620 2.182932 13 H 4.227641 4.302454 2.457255 3.806035 4.486779 14 H 3.623829 3.830890 3.086044 4.122788 3.440249 15 H 2.758172 4.586208 4.122788 3.086044 2.616933 16 H 3.410025 5.069250 3.806034 2.457255 3.807129 11 12 13 14 15 11 H 0.000000 12 H 3.074562 0.000000 13 H 5.069251 3.807129 0.000000 14 H 4.586206 2.616932 1.814932 0.000000 15 H 3.830890 3.440252 3.032046 2.284536 0.000000 16 H 4.302454 4.486780 2.582289 3.032047 1.814932 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): 4.4080973 3.5002303 2.2457573 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0897453399 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.499451243 A.U. after 12 cycles Convg = 0.7452D-08 -V/T = 2.0063 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D+02 7.65D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D+01 7.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-01 6.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-05 1.86D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.07D-08 2.61D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-11 9.06D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.61D-15 1.59D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 67.32 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 0.014476820 0.000628278 0.000131191 2 6 -0.000794825 -0.001556476 -0.000441386 3 6 -0.020003987 0.000825982 0.000800433 4 6 0.020003990 0.000825981 0.000800406 5 6 0.000794822 -0.001556474 -0.000441387 6 6 -0.014476818 0.000628274 0.000131227 7 1 0.001116550 0.000015841 0.000026487 8 1 0.000239974 0.000065818 0.000037438 9 1 -0.000239975 0.000065819 0.000037439 10 1 0.000292040 0.000042812 -0.000336332 11 1 -0.001116548 0.000015841 0.000026490 12 1 -0.000292043 0.000042812 -0.000336331 13 1 -0.000794556 -0.000126169 0.000091786 14 1 0.000266765 0.000103915 -0.000309624 15 1 -0.000266766 0.000103912 -0.000309622 16 1 0.000794558 -0.000126168 0.000091787 ------------------------------------------------------------------- Cartesian Forces: Max 0.020003990 RMS 0.005070612 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: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29926 NET REACTION COORDINATE UP TO THIS POINT = 1.19707 # 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 1.227277 -1.219693 0.185733 2 6 0 1.429076 -0.012854 -0.407847 3 6 0 1.005382 1.231584 0.190394 4 6 0 -1.005382 1.231584 0.190396 5 6 0 -1.429077 -0.012855 -0.407843 6 6 0 -1.227276 -1.219693 0.185737 7 1 0 1.408997 -2.152352 -0.338922 8 1 0 1.639594 0.002267 -1.477642 9 1 0 -1.639598 0.002266 -1.477638 10 1 0 -1.086956 -1.301502 1.258940 11 1 0 -1.408997 -2.152353 -0.338916 12 1 0 1.086960 -1.301503 1.258936 13 1 0 1.278794 2.146869 -0.333406 14 1 0 1.146027 1.316192 1.268648 15 1 0 -1.146025 1.316193 1.268651 16 1 0 -1.278796 2.146868 -0.333405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359971 0.000000 3 C 2.461304 1.444311 0.000000 4 C 3.315651 2.798768 2.010763 0.000000 5 C 2.977416 2.858153 2.798768 1.444311 0.000000 6 C 2.454553 2.977416 3.315651 2.461304 1.359971 7 H 1.085421 2.140703 3.448783 4.190516 3.554837 8 H 2.104759 1.090417 2.166977 3.359980 3.249837 9 H 3.532557 3.249837 3.359980 2.166977 1.090417 10 H 2.552281 3.281647 3.454880 2.750449 2.134438 11 H 2.845181 3.554837 4.190516 3.448783 2.140703 12 H 1.085425 2.134438 2.750449 3.454881 3.281647 13 H 3.406743 2.166224 1.089434 2.515865 3.464464 14 H 2.758627 2.158035 1.090676 2.407975 3.347857 15 H 3.638130 3.347858 2.407975 1.090676 2.158035 16 H 4.228905 3.464464 2.515865 1.089434 2.166224 6 7 8 9 10 6 C 0.000000 7 H 2.845181 0.000000 8 H 3.532557 2.447907 0.000000 9 H 2.104759 3.902946 3.279192 0.000000 10 H 1.085425 3.083324 4.077103 3.081247 0.000000 11 H 1.085421 2.817994 3.902947 2.447907 1.838696 12 H 2.552280 1.838696 3.081247 4.077103 2.173916 13 H 4.228905 4.301196 2.457390 3.798105 4.474774 14 H 3.638128 3.832002 3.084173 4.126523 3.440731 15 H 2.758627 4.598177 4.126523 3.084172 2.618380 16 H 3.406743 5.070262 3.798103 2.457390 3.803107 11 12 13 14 15 11 H 0.000000 12 H 3.083323 0.000000 13 H 5.070263 3.803107 0.000000 14 H 4.598176 2.618380 1.809483 0.000000 15 H 3.832002 3.440734 3.022640 2.292051 0.000000 16 H 4.301196 4.474775 2.557590 3.022641 1.809483 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): 4.4087722 3.5059034 2.2479840 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1933367400 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.502829259 A.U. after 13 cycles Convg = 0.5528D-08 -V/T = 2.0063 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D+02 6.96D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D+01 7.61D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-01 6.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-05 1.67D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.04D-08 2.47D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-11 8.08D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-15 1.47D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 66.23 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 0.016356063 0.000656118 0.000187841 2 6 -0.001217733 -0.001519266 -0.000535290 3 6 -0.023882549 0.000745003 0.000851306 4 6 0.023882553 0.000745004 0.000851270 5 6 0.001217729 -0.001519264 -0.000535290 6 6 -0.016356061 0.000656113 0.000187883 7 1 0.001449942 0.000037430 0.000056447 8 1 0.000332264 0.000114513 0.000058961 9 1 -0.000332265 0.000114514 0.000058962 10 1 0.000279952 0.000013715 -0.000357717 11 1 -0.001449940 0.000037429 0.000056451 12 1 -0.000279954 0.000013715 -0.000357717 13 1 -0.000994229 -0.000167853 0.000101139 14 1 0.000204220 0.000120341 -0.000362693 15 1 -0.000204221 0.000120339 -0.000362692 16 1 0.000994231 -0.000167852 0.000101139 ------------------------------------------------------------------- Cartesian Forces: Max 0.023882553 RMS 0.005941994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 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 = 0.29927 NET REACTION COORDINATE UP TO THIS POINT = 1.49635 # 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 1.244765 -1.218941 0.185795 2 6 0 1.427611 -0.014453 -0.408376 3 6 0 0.979287 1.232270 0.191098 4 6 0 -0.979287 1.232269 0.191100 5 6 0 -1.427612 -0.014453 -0.408373 6 6 0 -1.244764 -1.218942 0.185799 7 1 0 1.428520 -2.151713 -0.338080 8 1 0 1.644134 0.003971 -1.476882 9 1 0 -1.644137 0.003969 -1.476878 10 1 0 -1.083390 -1.301576 1.255891 11 1 0 -1.428520 -2.151714 -0.338075 12 1 0 1.083395 -1.301577 1.255887 13 1 0 1.265648 2.144891 -0.332309 14 1 0 1.148344 1.317825 1.266178 15 1 0 -1.148342 1.317826 1.266180 16 1 0 -1.265650 2.144890 -0.332307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355458 0.000000 3 C 2.465551 1.454194 0.000000 4 C 3.309815 2.776121 1.958574 0.000000 5 C 2.990891 2.855224 2.776121 1.454194 0.000000 6 C 2.489529 2.990891 3.309814 2.465551 1.355458 7 H 1.085483 2.138416 3.454443 4.186753 3.567956 8 H 2.102262 1.090379 2.175522 3.342637 3.252334 9 H 3.550458 3.252334 3.342637 2.175522 1.090379 10 H 2.563638 3.275913 3.436393 2.750453 2.131888 11 H 2.879402 3.567956 4.186753 3.454443 2.138416 12 H 1.085342 2.131888 2.750453 3.436394 3.275913 13 H 3.403562 2.166745 1.090337 2.479228 3.452855 14 H 2.758933 2.158028 1.091648 2.385356 3.348826 15 H 3.650943 3.348827 2.385356 1.091648 2.158028 16 H 4.229181 3.452854 2.479228 1.090337 2.166745 6 7 8 9 10 6 C 0.000000 7 H 2.879402 0.000000 8 H 3.550458 2.447516 0.000000 9 H 2.102262 3.922378 3.288271 0.000000 10 H 1.085342 3.094054 4.075769 3.080083 0.000000 11 H 1.085483 2.857039 3.922379 2.447516 1.839178 12 H 2.563638 1.839178 3.080083 4.075768 2.166785 13 H 4.229181 4.299693 2.456997 3.789517 4.463014 14 H 3.650941 3.832733 3.081623 4.128986 3.441222 15 H 2.758933 4.609942 4.128986 3.081623 2.620228 16 H 3.403562 5.071428 3.789515 2.456997 3.799174 11 12 13 14 15 11 H 0.000000 12 H 3.094053 0.000000 13 H 5.071428 3.799174 0.000000 14 H 4.609941 2.620228 1.803595 0.000000 15 H 3.832733 3.441224 3.011071 2.296685 0.000000 16 H 4.299693 4.463015 2.531298 3.011072 1.803595 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): 4.4100727 3.5121085 2.2505056 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3240432188 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.506681289 A.U. after 13 cycles Convg = 0.4655D-08 -V/T = 2.0063 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 9.65D+01 6.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D+01 7.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.62D-02 5.76D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-05 1.72D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.03D-08 2.38D-05. 17 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-11 7.01D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.96D-15 1.29D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 65.06 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 0.017607694 0.000654499 0.000265528 2 6 -0.001691429 -0.001324717 -0.000597060 3 6 -0.026734049 0.000536343 0.000844504 4 6 0.026734052 0.000536346 0.000844461 5 6 0.001691424 -0.001324715 -0.000597060 6 6 -0.017607691 0.000654493 0.000265575 7 1 0.001784995 0.000069223 0.000091818 8 1 0.000421376 0.000174927 0.000085598 9 1 -0.000421378 0.000174929 0.000085599 10 1 0.000237085 -0.000028536 -0.000373452 11 1 -0.001784993 0.000069222 0.000091822 12 1 -0.000237087 -0.000028536 -0.000373451 13 1 -0.001175429 -0.000210298 0.000099554 14 1 0.000099658 0.000128558 -0.000416495 15 1 -0.000099659 0.000128557 -0.000416495 16 1 0.001175431 -0.000210297 0.000099553 ------------------------------------------------------------------- Cartesian Forces: Max 0.026734052 RMS 0.006571591 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: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29928 NET REACTION COORDINATE UP TO THIS POINT = 1.79563 # 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 1.261808 -1.218264 0.185956 2 6 0 1.425806 -0.015672 -0.408914 3 6 0 0.953079 1.232652 0.191736 4 6 0 -0.953079 1.232652 0.191737 5 6 0 -1.425807 -0.015673 -0.408910 6 6 0 -1.261806 -1.218265 0.185960 7 1 0 1.450257 -2.150759 -0.336920 8 1 0 1.649288 0.006259 -1.475883 9 1 0 -1.649292 0.006257 -1.475879 10 1 0 -1.080755 -1.302170 1.252756 11 1 0 -1.450257 -2.150760 -0.336915 12 1 0 1.080759 -1.302171 1.252753 13 1 0 1.251689 2.142598 -0.331375 14 1 0 1.149179 1.319374 1.263112 15 1 0 -1.149177 1.319375 1.263114 16 1 0 -1.251690 2.142597 -0.331373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351663 0.000000 3 C 2.470291 1.463750 0.000000 4 C 3.303445 2.752851 1.906158 0.000000 5 C 3.003892 2.851614 2.752851 1.463750 0.000000 6 C 2.523614 3.003892 3.303444 2.470291 1.351663 7 H 1.085569 2.136441 3.460366 4.183656 3.582670 8 H 2.100312 1.090344 2.183964 3.325254 3.255016 9 H 3.568704 3.255016 3.325255 2.183964 1.090344 10 H 2.575403 3.270944 3.418709 2.750888 2.129618 11 H 2.915174 3.582671 4.183656 3.460366 2.136441 12 H 1.085299 2.129618 2.750888 3.418710 3.270944 13 H 3.400460 2.166670 1.091244 2.441854 3.439932 14 H 2.759087 2.157438 1.092622 2.361113 3.347919 15 H 3.662340 3.347920 2.361113 1.092622 2.157438 16 H 4.228557 3.439931 2.441854 1.091244 2.166670 6 7 8 9 10 6 C 0.000000 7 H 2.915174 0.000000 8 H 3.568705 2.447361 0.000000 9 H 2.100312 3.944256 3.298580 0.000000 10 H 1.085299 3.106960 4.075610 3.079069 0.000000 11 H 1.085569 2.900515 3.944257 2.447361 1.839481 12 H 2.575403 1.839481 3.079069 4.075610 2.161514 13 H 4.228557 4.297951 2.455999 3.780150 4.451538 14 H 3.662338 3.833090 3.078388 4.130108 3.441687 15 H 2.759087 4.621580 4.130108 3.078388 2.622459 16 H 3.400460 5.072816 3.780148 2.455999 3.795406 11 12 13 14 15 11 H 0.000000 12 H 3.106959 0.000000 13 H 5.072817 3.795406 0.000000 14 H 4.621579 2.622459 1.797385 0.000000 15 H 3.833090 3.441690 2.997373 2.298357 0.000000 16 H 4.297951 4.451539 2.503379 2.997374 1.797385 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): 4.4121990 3.5183351 2.2531587 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4814797980 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.510855995 A.U. after 13 cycles Convg = 0.4654D-08 -V/T = 2.0063 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D+01 5.83D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D+01 7.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.18D-02 5.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-05 1.75D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.05D-08 2.46D-05. 17 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-11 6.44D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-15 1.35D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 63.86 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 0.018322510 0.000645144 0.000350516 2 6 -0.002178121 -0.001019897 -0.000619893 3 6 -0.028302265 0.000223092 0.000781413 4 6 0.028302268 0.000223097 0.000781365 5 6 0.002178116 -0.001019894 -0.000619892 6 6 -0.018322507 0.000645137 0.000350566 7 1 0.002104332 0.000112058 0.000129704 8 1 0.000499110 0.000242659 0.000116191 9 1 -0.000499111 0.000242660 0.000116193 10 1 0.000171487 -0.000079941 -0.000382955 11 1 -0.002104329 0.000112057 0.000129709 12 1 -0.000171490 -0.000079940 -0.000382955 13 1 -0.001317584 -0.000249838 0.000087403 14 1 -0.000028704 0.000126722 -0.000462383 15 1 0.000028703 0.000126722 -0.000462383 16 1 0.001317586 -0.000249838 0.000087401 ------------------------------------------------------------------- Cartesian Forces: Max 0.028302268 RMS 0.006925493 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: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29928 NET REACTION COORDINATE UP TO THIS POINT = 2.09491 # 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 1.278678 -1.217624 0.186210 2 6 0 1.423637 -0.016524 -0.409441 3 6 0 0.927012 1.232699 0.192287 4 6 0 -0.927012 1.232699 0.192289 5 6 0 -1.423639 -0.016524 -0.409437 6 6 0 -1.278677 -1.217625 0.186214 7 1 0 1.474557 -2.149392 -0.335434 8 1 0 1.655030 0.009203 -1.474608 9 1 0 -1.655034 0.009202 -1.474604 10 1 0 -1.079052 -1.303326 1.249537 11 1 0 -1.474557 -2.149393 -0.335429 12 1 0 1.079056 -1.303327 1.249533 13 1 0 1.236998 2.139986 -0.330653 14 1 0 1.148572 1.320793 1.259542 15 1 0 -1.148570 1.320794 1.259544 16 1 0 -1.236999 2.139986 -0.330652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348502 0.000000 3 C 2.475437 1.472844 0.000000 4 C 3.296845 2.729137 1.854024 0.000000 5 C 3.016612 2.847276 2.729137 1.472845 0.000000 6 C 2.557354 3.016612 3.296845 2.475437 1.348502 7 H 1.085667 2.134760 3.466531 4.181455 3.599186 8 H 2.098824 1.090314 2.192143 3.307934 3.257829 9 H 3.587488 3.257829 3.307935 2.192143 1.090314 10 H 2.587837 3.266730 3.401983 2.751783 2.127626 11 H 2.953066 3.599186 4.181454 3.466531 2.134760 12 H 1.085288 2.127626 2.751783 3.401984 3.266730 13 H 3.397416 2.166005 1.092121 2.404076 3.425746 14 H 2.759081 2.156289 1.093564 2.335559 3.345172 15 H 3.672484 3.345172 2.335559 1.093564 2.156289 16 H 4.227212 3.425745 2.404076 1.092121 2.166005 6 7 8 9 10 6 C 0.000000 7 H 2.953066 0.000000 8 H 3.587488 2.447411 0.000000 9 H 2.098824 3.968825 3.310064 0.000000 10 H 1.085288 3.122319 4.076629 3.078218 0.000000 11 H 1.085667 2.949113 3.968826 2.447411 1.839666 12 H 2.587836 1.839666 3.078218 4.076628 2.158108 13 H 4.227212 4.295955 2.454306 3.769976 4.440438 14 H 3.672483 3.833067 3.074466 4.129894 3.442151 15 H 2.759082 4.633243 4.129895 3.074466 2.625059 16 H 3.397416 5.074576 3.769974 2.454306 3.791878 11 12 13 14 15 11 H 0.000000 12 H 3.122318 0.000000 13 H 5.074576 3.791878 0.000000 14 H 4.633241 2.625059 1.790982 0.000000 15 H 3.833067 3.442154 2.981734 2.297141 0.000000 16 H 4.295954 4.440439 2.473997 2.981735 1.790982 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): 4.4153562 3.5238717 2.2557021 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6629301081 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.515182021 A.U. after 12 cycles Convg = 0.4263D-08 -V/T = 2.0063 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 8.89D+01 5.68D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D+01 7.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.78D-02 5.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-05 1.65D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-08 2.50D-05. 17 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-11 6.72D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-15 1.35D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 62.68 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 0.018588102 0.000644925 0.000431418 2 6 -0.002622399 -0.000659723 -0.000607196 3 6 -0.028351638 -0.000158707 0.000671140 4 6 0.028351640 -0.000158701 0.000671090 5 6 0.002622393 -0.000659721 -0.000607195 6 6 -0.018588098 0.000644917 0.000431471 7 1 0.002389397 0.000166649 0.000166998 8 1 0.000558235 0.000311873 0.000148390 9 1 -0.000558236 0.000311874 0.000148392 10 1 0.000087690 -0.000137023 -0.000385729 11 1 -0.002389395 0.000166648 0.000167004 12 1 -0.000087692 -0.000137022 -0.000385730 13 1 -0.001396684 -0.000282297 0.000066357 14 1 -0.000159317 0.000114302 -0.000491382 15 1 0.000159315 0.000114302 -0.000491382 16 1 0.001396685 -0.000282296 0.000066355 ------------------------------------------------------------------- Cartesian Forces: Max 0.028351640 RMS 0.006972497 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= -0.0017901347 Current lowest Hessian eigenvalue = 0.0001590559 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: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29928 NET REACTION COORDINATE UP TO THIS POINT = 2.39420 # 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 1.295746 -1.216977 0.186555 2 6 0 1.421090 -0.017029 -0.409953 3 6 0 0.901425 1.232380 0.192741 4 6 0 -0.901425 1.232379 0.192742 5 6 0 -1.421091 -0.017030 -0.409949 6 6 0 -1.295745 -1.216978 0.186559 7 1 0 1.501939 -2.147466 -0.333610 8 1 0 1.661357 0.012890 -1.473018 9 1 0 -1.661361 0.012889 -1.473014 10 1 0 -1.078364 -1.305117 1.246213 11 1 0 -1.501939 -2.147466 -0.333604 12 1 0 1.078369 -1.305118 1.246209 13 1 0 1.221769 2.137049 -0.330191 14 1 0 1.146626 1.322029 1.255577 15 1 0 -1.146624 1.322029 1.255580 16 1 0 -1.221770 2.137049 -0.330189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345886 0.000000 3 C 2.480902 1.481322 0.000000 4 C 3.290433 2.705243 1.802850 0.000000 5 C 3.029340 2.842182 2.705243 1.481322 0.000000 6 C 2.591492 3.029340 3.290432 2.480902 1.345886 7 H 1.085769 2.133336 3.472897 4.180497 3.617829 8 H 2.097720 1.090289 2.199864 3.290860 3.260751 9 H 3.607107 3.260751 3.290861 2.199864 1.090289 10 H 2.601355 3.263331 3.386482 2.753179 2.125913 11 H 2.993896 3.617829 4.180497 3.472897 2.133336 12 H 1.085306 2.125913 2.753180 3.386483 3.263331 13 H 3.394406 2.164751 1.092934 2.366398 3.410445 14 H 2.758912 2.154623 1.094432 2.309149 3.340693 15 H 3.681649 3.340694 2.309149 1.094432 2.154623 16 H 4.225447 3.410444 2.366398 1.092934 2.164751 6 7 8 9 10 6 C 0.000000 7 H 2.993897 0.000000 8 H 3.607107 2.447611 0.000000 9 H 2.097720 3.996477 3.322717 0.000000 10 H 1.085306 3.140598 4.078901 3.077534 0.000000 11 H 1.085769 3.003877 3.996478 2.447611 1.839780 12 H 2.601354 1.839780 3.077534 4.078901 2.156733 13 H 4.225448 4.293667 2.451804 3.759061 4.429918 14 H 3.681648 3.832643 3.069857 4.128419 3.442755 15 H 2.758913 4.645191 4.128419 3.069857 2.628050 16 H 3.394406 5.076974 3.759060 2.451804 3.788683 11 12 13 14 15 11 H 0.000000 12 H 3.140597 0.000000 13 H 5.076975 3.788683 0.000000 14 H 4.645190 2.628050 1.784535 0.000000 15 H 3.832643 3.442758 2.964492 2.293250 0.000000 16 H 4.293667 4.429919 2.443539 2.964492 1.784535 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): 4.4197627 3.5276822 2.2577705 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8616685872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.519469976 A.U. after 12 cycles Convg = 0.4577D-08 -V/T = 2.0062 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D+01 5.55D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D+01 7.37D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.42D-02 5.49D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-08 2.62D-05. 18 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-11 6.75D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-15 1.30D-08. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 61.57 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 0.018473912 0.000664119 0.000499453 2 6 -0.002947148 -0.000301516 -0.000569681 3 6 -0.026680552 -0.000563882 0.000527119 4 6 0.026680554 -0.000563874 0.000527071 5 6 0.002947143 -0.000301514 -0.000569679 6 6 -0.018473909 0.000664111 0.000499508 7 1 0.002619739 0.000233398 0.000200383 8 1 0.000592107 0.000375000 0.000178474 9 1 -0.000592108 0.000375001 0.000178476 10 1 -0.000014461 -0.000196447 -0.000380714 11 1 -0.002619737 0.000233397 0.000200390 12 1 0.000014459 -0.000196447 -0.000380715 13 1 -0.001388587 -0.000302938 0.000038900 14 1 -0.000268201 0.000092264 -0.000493941 15 1 0.000268199 0.000092265 -0.000493942 16 1 0.001388589 -0.000302937 0.000038897 ------------------------------------------------------------------- Cartesian Forces: Max 0.026680554 RMS 0.006688096 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: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29927 NET REACTION COORDINATE UP TO THIS POINT = 2.69347 # 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 1.313525 -1.216270 0.186997 2 6 0 1.418177 -0.017219 -0.410456 3 6 0 0.876825 1.231658 0.193087 4 6 0 -0.876826 1.231658 0.193088 5 6 0 -1.418178 -0.017219 -0.410452 6 6 0 -1.313524 -1.216270 0.187002 7 1 0 1.533203 -2.144759 -0.331431 8 1 0 1.668292 0.017422 -1.471081 9 1 0 -1.668296 0.017421 -1.471076 10 1 0 -1.078947 -1.307672 1.242754 11 1 0 -1.533203 -2.144760 -0.331425 12 1 0 1.078951 -1.307673 1.242750 13 1 0 1.206345 2.133784 -0.330035 14 1 0 1.143540 1.323023 1.251361 15 1 0 -1.143539 1.323024 1.251363 16 1 0 -1.206347 2.133783 -0.330034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343736 0.000000 3 C 2.486583 1.488965 0.000000 4 C 3.284817 2.681603 1.753651 0.000000 5 C 3.042511 2.836355 2.681603 1.488965 0.000000 6 C 2.627050 3.042511 3.284817 2.486583 1.343736 7 H 1.085872 2.132113 3.479388 4.181334 3.639138 8 H 2.096921 1.090267 2.206862 3.274363 3.263807 9 H 3.628010 3.263807 3.274363 2.206862 1.090267 10 H 2.616658 3.260981 3.372691 2.755149 2.124485 11 H 3.038868 3.639138 4.181333 3.479388 2.132113 12 H 1.085354 2.124485 2.755150 3.372692 3.260982 13 H 3.391411 2.162903 1.093650 2.329612 3.394320 14 H 2.758581 2.152512 1.095184 2.282579 3.334707 15 H 3.690264 3.334708 2.282579 1.095184 2.152512 16 H 4.223734 3.394319 2.329612 1.093650 2.162903 6 7 8 9 10 6 C 0.000000 7 H 3.038869 0.000000 8 H 3.628011 2.447872 0.000000 9 H 2.096921 4.027829 3.336588 0.000000 10 H 1.085354 3.162610 4.082658 3.077024 0.000000 11 H 1.085872 3.066407 4.027830 2.447872 1.839865 12 H 2.616658 1.839865 3.077024 4.082657 2.157898 13 H 4.223734 4.291010 2.448339 3.747603 4.420390 14 H 3.690262 3.831785 3.064579 4.125856 3.443847 15 H 2.758581 4.657864 4.125856 3.064579 2.631503 16 H 3.391411 5.080458 3.747602 2.448339 3.785962 11 12 13 14 15 11 H 0.000000 12 H 3.162608 0.000000 13 H 5.080459 3.785962 0.000000 14 H 4.657863 2.631502 1.778227 0.000000 15 H 3.831785 3.443849 2.946202 2.287079 0.000000 16 H 4.291010 4.420390 2.412692 2.946203 1.778227 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): 4.4256676 3.5281815 2.2587900 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0638071391 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.523520179 A.U. after 12 cycles Convg = 0.4921D-08 -V/T = 2.0062 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D+01 5.43D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D+01 7.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-02 5.64D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.43D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-08 2.75D-05. 17 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-11 6.25D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-15 1.21D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 60.56 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 0.018021685 0.000704893 0.000547048 2 6 -0.003050968 -0.000003363 -0.000522930 3 6 -0.023186369 -0.000937960 0.000367224 4 6 0.023186369 -0.000937952 0.000367179 5 6 0.003050963 -0.000003362 -0.000522927 6 6 -0.018021681 0.000704884 0.000547104 7 1 0.002770927 0.000311924 0.000226571 8 1 0.000594579 0.000421990 0.000201070 9 1 -0.000594580 0.000421991 0.000201072 10 1 -0.000138493 -0.000253430 -0.000365898 11 1 -0.002770925 0.000311923 0.000226578 12 1 0.000138492 -0.000253430 -0.000365900 13 1 -0.001273719 -0.000306459 0.000008333 14 1 -0.000329938 0.000062404 -0.000461426 15 1 0.000329936 0.000062406 -0.000461427 16 1 0.001273721 -0.000306459 0.000008330 ------------------------------------------------------------------- Cartesian Forces: Max 0.023186369 RMS 0.006070555 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: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29922 NET REACTION COORDINATE UP TO THIS POINT = 2.99268 # 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 1.332715 -1.215432 0.187553 2 6 0 1.414985 -0.017134 -0.410974 3 6 0 0.854056 1.230495 0.193321 4 6 0 -0.854056 1.230494 0.193322 5 6 0 -1.414987 -0.017135 -0.410970 6 6 0 -1.332714 -1.215432 0.187558 7 1 0 1.569492 -2.140943 -0.328883 8 1 0 1.675872 0.022894 -1.468789 9 1 0 -1.675876 0.022892 -1.468785 10 1 0 -1.081358 -1.311178 1.239140 11 1 0 -1.569492 -2.140944 -0.328878 12 1 0 1.081362 -1.311179 1.239137 13 1 0 1.191336 2.130205 -0.330240 14 1 0 1.139687 1.323689 1.247099 15 1 0 -1.139685 1.323690 1.247101 16 1 0 -1.191337 2.130204 -0.330238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341984 0.000000 3 C 2.492329 1.495457 0.000000 4 C 3.280938 2.659004 1.708112 0.000000 5 C 3.056797 2.829972 2.659004 1.495457 0.000000 6 C 2.665429 3.056797 3.280938 2.492329 1.341984 7 H 1.085975 2.131004 3.485848 4.184839 3.663934 8 H 2.096349 1.090247 2.212756 3.259057 3.267107 9 H 3.650825 3.267107 3.259057 2.212756 1.090247 10 H 2.634910 3.260239 3.361497 2.757807 2.123375 11 H 3.089673 3.663934 4.184839 3.485848 2.131004 12 H 1.085437 2.123375 2.757807 3.361499 3.260239 13 H 3.388419 2.160463 1.094236 2.295044 3.377943 14 H 2.758085 2.150070 1.095773 2.257020 3.327665 15 H 3.698992 3.327666 2.257020 1.095773 2.150070 16 H 4.222822 3.377943 2.295044 1.094236 2.160463 6 7 8 9 10 6 C 0.000000 7 H 3.089674 0.000000 8 H 3.650825 2.448039 0.000000 9 H 2.096349 4.063739 3.351748 0.000000 10 H 1.085437 3.189704 4.088392 3.076695 0.000000 11 H 1.085975 3.138984 4.063740 2.448039 1.839964 12 H 2.634909 1.839964 3.076695 4.088391 2.162719 13 H 4.222822 4.287856 2.443733 3.736035 4.412619 14 H 3.698990 3.830422 3.058694 4.122559 3.446103 15 H 2.758085 4.671943 4.122559 3.058694 2.635526 16 H 3.388419 5.085753 3.736033 2.443733 3.783934 11 12 13 14 15 11 H 0.000000 12 H 3.189703 0.000000 13 H 5.085754 3.783934 0.000000 14 H 4.671941 2.635526 1.772324 0.000000 15 H 3.830422 3.446106 2.927819 2.279371 0.000000 16 H 4.287856 4.412620 2.382673 2.927820 1.772324 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): 4.4333468 3.5228754 2.2578349 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2422739066 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 22972053 trying DSYEV. SCF Done: E(RB3LYP) = -234.527145901 A.U. after 12 cycles Convg = 0.4952D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D+01 5.34D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D+01 7.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.80D-02 5.68D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.30D-05 1.50D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-08 2.84D-05. 17 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-11 5.97D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-15 1.17D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 59.67 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 0.017243260 0.000759404 0.000565259 2 6 -0.002812176 0.000177690 -0.000485487 3 6 -0.018040179 -0.001215500 0.000215889 4 6 0.018040179 -0.001215492 0.000215851 5 6 0.002812171 0.000177691 -0.000485482 6 6 -0.017243256 0.000759394 0.000565314 7 1 0.002811804 0.000399436 0.000242736 8 1 0.000560787 0.000439929 0.000208856 9 1 -0.000560787 0.000439929 0.000208859 10 1 -0.000288170 -0.000299997 -0.000337815 11 1 -0.002811802 0.000399435 0.000242744 12 1 0.000288169 -0.000299997 -0.000337817 13 1 -0.001046520 -0.000287701 -0.000020079 14 1 -0.000323432 0.000026739 -0.000389372 15 1 0.000323430 0.000026741 -0.000389374 16 1 0.001046521 -0.000287701 -0.000020083 ------------------------------------------------------------------- Cartesian Forces: Max 0.018040179 RMS 0.005179176 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: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29907 NET REACTION COORDINATE UP TO THIS POINT = 3.29175 # 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 1.354135 -1.214380 0.188246 2 6 0 1.411807 -0.016852 -0.411561 3 6 0 0.834512 1.228870 0.193452 4 6 0 -0.834512 1.228870 0.193453 5 6 0 -1.411808 -0.016853 -0.411557 6 6 0 -1.354134 -1.214381 0.188251 7 1 0 1.611985 -2.135592 -0.325999 8 1 0 1.684051 0.029278 -1.466236 9 1 0 -1.684055 0.029276 -1.466232 10 1 0 -1.086642 -1.315826 1.235437 11 1 0 -1.611985 -2.135593 -0.325993 12 1 0 1.086646 -1.315827 1.235433 13 1 0 1.177820 2.126408 -0.330818 14 1 0 1.135729 1.323874 1.243124 15 1 0 -1.135728 1.323875 1.243126 16 1 0 -1.177821 2.126407 -0.330816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340585 0.000000 3 C 2.497901 1.500377 0.000000 4 C 3.280195 2.638904 1.669025 0.000000 5 C 3.073154 2.823615 2.638904 1.500377 0.000000 6 C 2.708269 3.073154 3.280194 2.497901 1.340585 7 H 1.086078 2.129895 3.491976 4.192229 3.693196 8 H 2.095911 1.090223 2.217048 3.246037 3.270905 9 H 3.676218 3.270905 3.246037 2.217048 1.090223 10 H 2.657874 3.262236 3.354407 2.761300 2.122653 11 H 3.148165 3.693196 4.192229 3.491976 2.129895 12 H 1.085561 2.122653 2.761300 3.354408 3.262236 13 H 3.385466 2.157506 1.094666 2.264932 3.362478 14 H 2.757391 2.147498 1.096162 2.234432 3.320462 15 H 3.708764 3.320462 2.234432 1.096162 2.147498 16 H 4.223872 3.362477 2.264932 1.094666 2.157506 6 7 8 9 10 6 C 0.000000 7 H 3.148165 0.000000 8 H 3.676219 2.447855 0.000000 9 H 2.095911 4.104956 3.368107 0.000000 10 H 1.085561 3.223769 4.096960 3.076559 0.000000 11 H 1.086078 3.223969 4.104957 2.447855 1.840127 12 H 2.657873 1.840127 3.076559 4.096960 2.173288 13 H 4.223872 4.284060 2.437909 3.725246 4.407938 14 H 3.708762 3.828430 3.052421 4.119196 3.450654 15 H 2.757391 4.688282 4.119197 3.052420 2.640169 16 H 3.385466 5.093886 3.725244 2.437909 3.782913 11 12 13 14 15 11 H 0.000000 12 H 3.223768 0.000000 13 H 5.093887 3.782913 0.000000 14 H 4.688281 2.640168 1.767236 0.000000 15 H 3.828430 3.450656 2.910989 2.271457 0.000000 16 H 4.284060 4.407939 2.355641 2.910990 1.767236 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): 4.4429881 3.5080813 2.2534914 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3482288205 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.530224020 A.U. after 12 cycles Convg = 0.4141D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D+01 5.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D+01 7.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-02 5.61D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.14D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-08 2.88D-05. 17 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-11 6.11D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-15 1.21D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 58.95 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 0.016135916 0.000808556 0.000543043 2 6 -0.002127755 0.000200122 -0.000473444 3 6 -0.012016710 -0.001330104 0.000103660 4 6 0.012016710 -0.001330096 0.000103632 5 6 0.002127751 0.000200121 -0.000473438 6 6 -0.016135912 0.000808546 0.000543096 7 1 0.002706040 0.000485738 0.000246513 8 1 0.000490431 0.000415704 0.000192752 9 1 -0.000490431 0.000415704 0.000192754 10 1 -0.000460320 -0.000323400 -0.000291434 11 1 -0.002706039 0.000485737 0.000246520 12 1 0.000460319 -0.000323399 -0.000291436 13 1 -0.000735252 -0.000244573 -0.000037519 14 1 -0.000247000 -0.000012042 -0.000283588 15 1 0.000246999 -0.000012040 -0.000283590 16 1 0.000735253 -0.000244573 -0.000037523 ------------------------------------------------------------------- Cartesian Forces: Max 0.016135916 RMS 0.004190783 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: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29874 NET REACTION COORDINATE UP TO THIS POINT = 3.59049 # 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 1.378231 -1.213050 0.189083 2 6 0 1.409327 -0.016512 -0.412296 3 6 0 0.819937 1.226859 0.193518 4 6 0 -0.819937 1.226859 0.193519 5 6 0 -1.409328 -0.016513 -0.412292 6 6 0 -1.378230 -1.213050 0.189087 7 1 0 1.660472 -2.128429 -0.322951 8 1 0 1.692476 0.036153 -1.463757 9 1 0 -1.692480 0.036151 -1.463753 10 1 0 -1.096260 -1.321542 1.231933 11 1 0 -1.660472 -2.128430 -0.322945 12 1 0 1.096264 -1.321543 1.231929 13 1 0 1.167318 2.122662 -0.331609 14 1 0 1.132597 1.323344 1.239902 15 1 0 -1.132595 1.323345 1.239904 16 1 0 -1.167319 2.122661 -0.331607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339524 0.000000 3 C 2.502972 1.503450 0.000000 4 C 3.284070 2.623471 1.639874 0.000000 5 C 3.092546 2.818656 2.623472 1.503450 0.000000 6 C 2.756460 3.092546 3.284069 2.502971 1.339524 7 H 1.086166 2.128673 3.497313 4.204418 3.727177 8 H 2.095504 1.090192 2.219384 3.236753 3.275599 9 H 3.704273 3.275599 3.236753 2.219384 1.090192 10 H 2.687454 3.268724 3.353277 2.765684 2.122402 11 H 3.214624 3.727177 4.204417 3.497313 2.128673 12 H 1.085727 2.122402 2.765684 3.353278 3.268724 13 H 3.382688 2.154332 1.094940 2.242187 3.349879 14 H 2.756420 2.145123 1.096351 2.217344 3.314565 15 H 3.720452 3.314566 2.217344 1.096351 2.145123 16 H 4.228228 3.349878 2.242187 1.094940 2.154332 6 7 8 9 10 6 C 0.000000 7 H 3.214624 0.000000 8 H 3.704273 2.447014 0.000000 9 H 2.095504 4.150798 3.384957 0.000000 10 H 1.085727 3.266236 4.109395 3.076610 0.000000 11 H 1.086166 3.320944 4.150799 2.447014 1.840393 12 H 2.687454 1.840393 3.076610 4.109395 2.192523 13 H 4.228228 4.279609 2.431270 3.716682 4.408060 14 H 3.720451 3.825689 3.046325 4.116755 3.458799 15 H 2.756420 4.707279 4.116755 3.046325 2.645149 16 H 3.382688 5.105707 3.716680 2.431270 3.783153 11 12 13 14 15 11 H 0.000000 12 H 3.266235 0.000000 13 H 5.105708 3.783153 0.000000 14 H 4.707278 2.645149 1.763451 0.000000 15 H 3.825689 3.458801 2.897957 2.265191 0.000000 16 H 4.279609 4.408060 2.334637 2.897958 1.763451 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): 4.4543405 3.4800311 2.2442157 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3153874694 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.532757995 A.U. after 12 cycles Convg = 0.3363D-08 -V/T = 2.0059 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D+01 5.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D+01 7.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D-02 5.47D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.94D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-08 2.88D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-11 6.14D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-15 1.20D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 58.42 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 0.014737748 0.000833899 0.000476543 2 6 -0.001050212 0.000085275 -0.000483785 3 6 -0.006650185 -0.001267893 0.000052934 4 6 0.006650184 -0.001267885 0.000052914 5 6 0.001050207 0.000085274 -0.000483775 6 6 -0.014737743 0.000833889 0.000476593 7 1 0.002438562 0.000543024 0.000234187 8 1 0.000395060 0.000348021 0.000146712 9 1 -0.000395061 0.000348021 0.000146714 10 1 -0.000630989 -0.000308310 -0.000223492 11 1 -0.002438561 0.000543023 0.000234193 12 1 0.000630989 -0.000308309 -0.000223495 13 1 -0.000422899 -0.000184844 -0.000034180 14 1 -0.000138161 -0.000049173 -0.000168938 15 1 0.000138160 -0.000049170 -0.000168940 16 1 0.000422900 -0.000184844 -0.000034184 ------------------------------------------------------------------- Cartesian Forces: Max 0.014737748 RMS 0.003370865 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: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29840 NET REACTION COORDINATE UP TO THIS POINT = 3.88889 # 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 1.404399 -1.211432 0.190020 2 6 0 1.408453 -0.016271 -0.413237 3 6 0 0.810893 1.224638 0.193586 4 6 0 -0.810893 1.224638 0.193588 5 6 0 -1.408454 -0.016271 -0.413233 6 6 0 -1.404398 -1.211433 0.190025 7 1 0 1.711806 -2.119810 -0.320065 8 1 0 1.700416 0.042676 -1.461919 9 1 0 -1.700420 0.042674 -1.461914 10 1 0 -1.111180 -1.327621 1.229139 11 1 0 -1.711806 -2.119811 -0.320059 12 1 0 1.111184 -1.327621 1.229135 13 1 0 1.160659 2.119350 -0.332174 14 1 0 1.130843 1.321903 1.237759 15 1 0 -1.130841 1.321904 1.237761 16 1 0 -1.160660 2.119350 -0.332173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338786 0.000000 3 C 2.507330 1.505047 0.000000 4 C 3.292715 2.614113 1.621786 0.000000 5 C 3.115199 2.816907 2.614113 1.505047 0.000000 6 C 2.808797 3.115199 3.292715 2.507330 1.338786 7 H 1.086203 2.127342 3.501545 4.220567 3.764250 8 H 2.095069 1.090161 2.220131 3.231781 3.281507 9 H 3.733841 3.281507 3.231781 2.220131 1.090161 10 H 2.724226 3.281096 3.358685 2.770662 2.122592 11 H 3.285737 3.764250 4.220567 3.501545 2.127342 12 H 1.085926 2.122592 2.770662 3.358686 3.281096 13 H 3.380268 2.151476 1.095112 2.227993 3.341825 14 H 2.755064 2.143260 1.096415 2.206829 3.311271 15 H 3.734032 3.311272 2.206829 1.096415 2.143260 16 H 4.236310 3.341824 2.227993 1.095112 2.151476 6 7 8 9 10 6 C 0.000000 7 H 3.285737 0.000000 8 H 3.733842 2.445467 0.000000 9 H 2.095069 4.198028 3.400835 0.000000 10 H 1.085926 3.316150 4.126085 3.076797 0.000000 11 H 1.086203 3.423612 4.198029 2.445467 1.840742 12 H 2.724225 1.840742 3.076797 4.126084 2.222364 13 H 4.236310 4.274856 2.424920 3.711424 4.413679 14 H 3.734030 3.822267 3.041232 4.115909 3.470838 15 H 2.755064 4.727881 4.115909 3.041232 2.649612 16 H 3.380268 5.120712 3.711422 2.424920 3.784409 11 12 13 14 15 11 H 0.000000 12 H 3.316148 0.000000 13 H 5.120712 3.784409 0.000000 14 H 4.727879 2.649611 1.761108 0.000000 15 H 3.822267 3.470841 2.889912 2.261684 0.000000 16 H 4.274856 4.413680 2.321320 2.889913 1.761108 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): 4.4666169 3.4384842 2.2297280 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1087409894 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.534864125 A.U. after 12 cycles Convg = 0.3380D-08 -V/T = 2.0058 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D+01 5.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D+01 7.23D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 5.28D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-08 2.86D-05. 17 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-11 6.03D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-15 1.18D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 58.10 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 0.013182905 0.000845000 0.000391136 2 6 0.000085477 -0.000049985 -0.000488978 3 6 -0.003211236 -0.001132225 0.000051409 4 6 0.003211236 -0.001132218 0.000051394 5 6 -0.000085481 -0.000049987 -0.000488966 6 6 -0.013182900 0.000844990 0.000391180 7 1 0.002067138 0.000534754 0.000201036 8 1 0.000297922 0.000261455 0.000081044 9 1 -0.000297923 0.000261454 0.000081046 10 1 -0.000756556 -0.000251488 -0.000142932 11 1 -0.002067137 0.000534753 0.000201041 12 1 0.000756556 -0.000251486 -0.000142935 13 1 -0.000205142 -0.000128198 -0.000011159 14 1 -0.000056862 -0.000079311 -0.000081575 15 1 0.000056861 -0.000079308 -0.000081577 16 1 0.000205143 -0.000128199 -0.000011163 ------------------------------------------------------------------- Cartesian Forces: Max 0.013182905 RMS 0.002828393 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: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29855 NET REACTION COORDINATE UP TO THIS POINT = 4.18744 # 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 1.431590 -1.209538 0.190999 2 6 0 1.409596 -0.016165 -0.414377 3 6 0 0.805881 1.222278 0.193705 4 6 0 -0.805881 1.222278 0.193707 5 6 0 -1.409597 -0.016166 -0.414374 6 6 0 -1.431588 -1.209538 0.191003 7 1 0 1.762114 -2.110588 -0.317579 8 1 0 1.707253 0.048259 -1.461123 9 1 0 -1.707257 0.048257 -1.461118 10 1 0 -1.131125 -1.333013 1.227438 11 1 0 -1.762114 -2.110589 -0.317572 12 1 0 1.131129 -1.333014 1.227434 13 1 0 1.156957 2.116625 -0.332077 14 1 0 1.130093 1.319511 1.236593 15 1 0 -1.130091 1.319512 1.236595 16 1 0 -1.156958 2.116624 -0.332076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338321 0.000000 3 C 2.511025 1.505980 0.000000 4 C 3.304544 2.609951 1.611762 0.000000 5 C 3.140534 2.819193 2.609951 1.505980 0.000000 6 C 2.863178 3.140534 3.304543 2.511025 1.338321 7 H 1.086181 2.126087 3.504823 4.238397 3.802069 8 H 2.094647 1.090149 2.220191 3.229957 3.288554 9 H 3.763495 3.288554 3.229958 2.220191 1.090149 10 H 2.767121 3.299229 3.368992 2.775589 2.123012 11 H 3.357124 3.802069 4.238396 3.504824 2.126087 12 H 1.086150 2.123012 2.775589 3.368993 3.299229 13 H 3.378223 2.149277 1.095243 2.220144 3.338078 14 H 2.753227 2.141928 1.096441 2.201150 3.310551 15 H 3.748543 3.310552 2.201150 1.096441 2.141928 16 H 4.247062 3.338077 2.220144 1.095243 2.149277 6 7 8 9 10 6 C 0.000000 7 H 3.357124 0.000000 8 H 3.763496 2.443629 0.000000 9 H 2.094647 4.243210 3.414509 0.000000 10 H 1.086150 3.370836 4.146403 3.077039 0.000000 11 H 1.086181 3.524228 4.243211 2.443629 1.841149 12 H 2.767121 1.841149 3.077039 4.146403 2.262254 13 H 4.247062 4.270334 2.419857 3.708988 4.423506 14 H 3.748541 3.818440 3.037576 4.116344 3.485552 15 H 2.753227 4.748252 4.116344 3.037576 2.652541 16 H 3.378223 5.137170 3.708987 2.419857 3.785861 11 12 13 14 15 11 H 0.000000 12 H 3.370835 0.000000 13 H 5.137170 3.785861 0.000000 14 H 4.748250 2.652541 1.759784 0.000000 15 H 3.818440 3.485555 2.885604 2.260183 0.000000 16 H 4.270334 4.423507 2.313914 2.885604 1.759784 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): 4.4794053 3.3874829 2.2114972 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7623172799 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.536661611 A.U. after 11 cycles Convg = 0.3811D-08 -V/T = 2.0058 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D+01 5.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D+01 7.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-02 5.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-08 2.82D-05. 17 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-11 5.83D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-15 1.17D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 57.94 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 0.011627955 0.000870233 0.000321168 2 6 0.000919061 -0.000115600 -0.000475469 3 6 -0.001518748 -0.001046509 0.000065133 4 6 0.001518748 -0.001046502 0.000065121 5 6 -0.000919065 -0.000115602 -0.000475456 6 6 -0.011627951 0.000870225 0.000321208 7 1 0.001694145 0.000467964 0.000154871 8 1 0.000213806 0.000186536 0.000020835 9 1 -0.000213807 0.000186536 0.000020836 10 1 -0.000814069 -0.000172842 -0.000070965 11 1 -0.001694144 0.000467963 0.000154876 12 1 0.000814069 -0.000172840 -0.000070968 13 1 -0.000097156 -0.000088912 0.000017194 14 1 -0.000022902 -0.000100870 -0.000032786 15 1 0.000022900 -0.000100867 -0.000032788 16 1 0.000097158 -0.000088913 0.000017190 ------------------------------------------------------------------- Cartesian Forces: Max 0.011627955 RMS 0.002453577 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: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29894 NET REACTION COORDINATE UP TO THIS POINT = 4.48638 # 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 1.459165 -1.207326 0.191993 2 6 0 1.412498 -0.016129 -0.415693 3 6 0 0.803060 1.219674 0.193888 4 6 0 -0.803060 1.219674 0.193889 5 6 0 -1.412499 -0.016130 -0.415689 6 6 0 -1.459163 -1.207327 0.191998 7 1 0 1.809589 -2.101390 -0.315502 8 1 0 1.712724 0.052868 -1.461430 9 1 0 -1.712728 0.052867 -1.461425 10 1 0 -1.155152 -1.336988 1.226890 11 1 0 -1.809589 -2.101391 -0.315496 12 1 0 1.155156 -1.336989 1.226886 13 1 0 1.154779 2.114346 -0.331159 14 1 0 1.129678 1.316196 1.236113 15 1 0 -1.129677 1.316197 1.236115 16 1 0 -1.154780 2.114346 -0.331159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338063 0.000000 3 C 2.514121 1.506722 0.000000 4 C 3.317829 2.609118 1.606120 0.000000 5 C 3.167756 2.824998 2.609118 1.506722 0.000000 6 C 2.918328 3.167757 3.317829 2.514121 1.338063 7 H 1.086140 2.125097 3.507427 4.256158 3.839298 8 H 2.094323 1.090165 2.220135 3.229657 3.296264 9 H 3.792463 3.296264 3.229658 2.220135 1.090165 10 H 2.814689 3.321984 3.382042 2.779853 2.123432 11 H 3.426609 3.839298 4.256158 3.507427 2.125097 12 H 1.086387 2.123432 2.779852 3.382043 3.321984 13 H 3.376366 2.147671 1.095363 2.215682 3.337213 14 H 2.750802 2.140921 1.096463 2.197960 3.311527 15 H 3.763039 3.311528 2.197960 1.096463 2.140921 16 H 4.259096 3.337212 2.215682 1.095363 2.147671 6 7 8 9 10 6 C 0.000000 7 H 3.426609 0.000000 8 H 3.792464 2.442000 0.000000 9 H 2.094323 4.284937 3.425452 0.000000 10 H 1.086387 3.428261 4.169350 3.077276 0.000000 11 H 1.086140 3.619179 4.284938 2.442000 1.841617 12 H 2.814689 1.841617 3.077276 4.169349 2.310308 13 H 4.259096 4.266317 2.416300 3.708071 4.435652 14 H 3.763037 3.814405 3.035239 4.117279 3.501417 15 H 2.750803 4.767254 4.117280 3.035239 2.653324 16 H 3.376366 5.153655 3.708070 2.416300 3.786717 11 12 13 14 15 11 H 0.000000 12 H 3.428260 0.000000 13 H 5.153656 3.786716 0.000000 14 H 4.767252 2.653323 1.758982 0.000000 15 H 3.814406 3.501420 2.883076 2.259355 0.000000 16 H 4.266317 4.435653 2.309558 2.883077 1.758982 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): 4.4930995 3.3314587 2.1913114 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3364621623 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.538218839 A.U. after 10 cycles Convg = 0.8186D-08 -V/T = 2.0058 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.61D+01 5.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D+01 6.96D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-02 4.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-08 2.78D-05. 17 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-11 5.57D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-15 1.25D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 57.88 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 0.010163505 0.000911173 0.000272007 2 6 0.001357214 -0.000128969 -0.000456863 3 6 -0.000771865 -0.001021932 0.000080145 4 6 0.000771865 -0.001021924 0.000080133 5 6 -0.001357216 -0.000128971 -0.000456850 6 6 -0.010163502 0.000911166 0.000272041 7 1 0.001379224 0.000386582 0.000113260 8 1 0.000143533 0.000131611 -0.000020491 9 1 -0.000143533 0.000131610 -0.000020490 10 1 -0.000815558 -0.000096701 -0.000019627 11 1 -0.001379224 0.000386581 0.000113263 12 1 0.000815557 -0.000096699 -0.000019630 13 1 -0.000053742 -0.000066258 0.000040100 14 1 -0.000015676 -0.000115508 -0.000008547 15 1 0.000015675 -0.000115505 -0.000008548 16 1 0.000053743 -0.000066258 0.000040096 ------------------------------------------------------------------- Cartesian Forces: Max 0.010163505 RMS 0.002147821 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: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29916 NET REACTION COORDINATE UP TO THIS POINT = 4.78553 # 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 1.486823 -1.204736 0.193002 2 6 0 1.416620 -0.016114 -0.417188 3 6 0 0.801323 1.216715 0.194147 4 6 0 -0.801323 1.216715 0.194148 5 6 0 -1.416621 -0.016115 -0.417184 6 6 0 -1.486822 -1.204737 0.193007 7 1 0 1.854108 -2.092414 -0.313708 8 1 0 1.716704 0.056650 -1.462745 9 1 0 -1.716708 0.056648 -1.462740 10 1 0 -1.182344 -1.339266 1.227390 11 1 0 -1.854108 -2.092415 -0.313701 12 1 0 1.182348 -1.339266 1.227386 13 1 0 1.153226 2.112312 -0.329441 14 1 0 1.129236 1.311967 1.236107 15 1 0 -1.129235 1.311968 1.236108 16 1 0 -1.153227 2.112311 -0.329440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337940 0.000000 3 C 2.516612 1.507377 0.000000 4 C 3.331522 2.610148 1.602646 0.000000 5 C 3.196113 2.833242 2.610148 1.507377 0.000000 6 C 2.973645 3.196113 3.331521 2.516612 1.337940 7 H 1.086106 2.124412 3.509502 4.273121 3.875487 8 H 2.094144 1.090199 2.220127 3.229784 3.303971 9 H 3.820365 3.303971 3.229785 2.220127 1.090199 10 H 2.865747 3.348131 3.396404 2.783128 2.123732 11 H 3.493786 3.875487 4.273121 3.509502 2.124412 12 H 1.086625 2.123732 2.783128 3.396405 3.348131 13 H 3.374469 2.146455 1.095479 2.212804 3.337965 14 H 2.747677 2.140040 1.096486 2.195862 3.313391 15 H 3.776987 3.313392 2.195862 1.096486 2.140040 16 H 4.271488 3.337964 2.212804 1.095479 2.146455 6 7 8 9 10 6 C 0.000000 7 H 3.493786 0.000000 8 H 3.820365 2.440828 0.000000 9 H 2.094144 4.323132 3.433412 0.000000 10 H 1.086625 3.487443 4.194030 3.077486 0.000000 11 H 1.086106 3.708215 4.323133 2.440828 1.842136 12 H 2.865747 1.842136 3.077486 4.194029 2.364692 13 H 4.271488 4.262770 2.414049 3.707646 4.448819 14 H 3.776985 3.810141 3.033931 4.118131 3.517458 15 H 2.747678 4.784567 4.118131 3.033931 2.651780 16 H 3.374469 5.169528 3.707644 2.414048 3.786548 11 12 13 14 15 11 H 0.000000 12 H 3.487441 0.000000 13 H 5.169529 3.786548 0.000000 14 H 4.784565 2.651779 1.758427 0.000000 15 H 3.810142 3.517461 2.881166 2.258471 0.000000 16 H 4.262770 4.448820 2.306453 2.881167 1.758427 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): 4.5082589 3.2733934 2.1704354 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8778310402 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 22972053 trying DSYEV. SCF Done: E(RB3LYP) = -234.539573017 A.U. after 11 cycles Convg = 0.3225D-08 -V/T = 2.0059 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.57D+01 5.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D+01 6.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-02 4.81D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-08 2.72D-05. 17 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-11 5.29D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-15 1.30D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 57.87 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 0.008824779 0.000948254 0.000235664 2 6 0.001484704 -0.000132017 -0.000443778 3 6 -0.000433102 -0.001011159 0.000097640 4 6 0.000433102 -0.001011151 0.000097627 5 6 -0.001484705 -0.000132019 -0.000443767 6 6 -0.008824778 0.000948249 0.000235695 7 1 0.001128280 0.000316892 0.000083499 8 1 0.000084054 0.000091021 -0.000044991 9 1 -0.000084054 0.000091020 -0.000044990 10 1 -0.000785328 -0.000034521 0.000012354 11 1 -0.001128280 0.000316891 0.000083503 12 1 0.000785327 -0.000034520 0.000012351 13 1 -0.000036364 -0.000053746 0.000055688 14 1 -0.000015874 -0.000124726 0.000003911 15 1 0.000015873 -0.000124722 0.000003910 16 1 0.000036366 -0.000053746 0.000055684 ------------------------------------------------------------------- Cartesian Forces: Max 0.008824779 RMS 0.001876485 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: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29924 NET REACTION COORDINATE UP TO THIS POINT = 5.08477 # 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 1.514428 -1.201729 0.194034 2 6 0 1.421424 -0.016127 -0.418888 3 6 0 0.800148 1.213370 0.194509 4 6 0 -0.800148 1.213370 0.194510 5 6 0 -1.421425 -0.016128 -0.418884 6 6 0 -1.514427 -1.201729 0.194039 7 1 0 1.896070 -2.083642 -0.312081 8 1 0 1.719002 0.059670 -1.464989 9 1 0 -1.719006 0.059668 -1.464985 10 1 0 -1.212172 -1.339809 1.228840 11 1 0 -1.896070 -2.083643 -0.312075 12 1 0 1.212176 -1.339809 1.228835 13 1 0 1.151926 2.110377 -0.326980 14 1 0 1.128681 1.306828 1.236460 15 1 0 -1.128679 1.306830 1.236462 16 1 0 -1.151927 2.110377 -0.326979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337899 0.000000 3 C 2.518511 1.507946 0.000000 4 C 3.345140 2.612144 1.600295 0.000000 5 C 3.224988 2.842848 2.612144 1.507946 0.000000 6 C 3.028855 3.224988 3.345139 2.518511 1.337899 7 H 1.086082 2.123985 3.511120 4.289115 3.910472 8 H 2.094119 1.090242 2.220192 3.229718 3.310946 9 H 3.846890 3.310946 3.229718 2.220192 1.090242 10 H 2.919630 3.376828 3.411450 2.785377 2.123891 11 H 3.558850 3.910472 4.289115 3.511120 2.123985 12 H 1.086847 2.123890 2.785376 3.411451 3.376828 13 H 3.372375 2.145483 1.095592 2.210694 3.339552 14 H 2.743777 2.139179 1.096508 2.194259 3.315632 15 H 3.790189 3.315633 2.194259 1.096508 2.139179 16 H 4.283801 3.339551 2.210694 1.095592 2.145483 6 7 8 9 10 6 C 0.000000 7 H 3.558850 0.000000 8 H 3.846890 2.440150 0.000000 9 H 2.094119 4.357951 3.438008 0.000000 10 H 1.086847 3.548083 4.219839 3.077679 0.000000 11 H 1.086082 3.792140 4.357952 2.440150 1.842667 12 H 2.919629 1.842667 3.077679 4.219838 2.424349 13 H 4.283801 4.259550 2.412891 3.707117 4.462435 14 H 3.790187 3.805542 3.033432 4.118559 3.533318 15 H 2.743778 4.800249 4.118560 3.033432 2.647966 16 H 3.372375 5.184621 3.707115 2.412890 3.785232 11 12 13 14 15 11 H 0.000000 12 H 3.548082 0.000000 13 H 5.184622 3.785232 0.000000 14 H 4.800247 2.647965 1.758003 0.000000 15 H 3.805543 3.533321 2.879444 2.257360 0.000000 16 H 4.259550 4.462435 2.303854 2.879445 1.758003 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): 4.5251568 3.2150290 2.1496048 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4134638973 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540749610 A.U. after 11 cycles Convg = 0.2442D-08 -V/T = 2.0059 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.53D+01 5.10D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D+01 6.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-02 4.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.29D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-08 2.66D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-11 5.01D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.17D-15 1.38D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 57.90 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 0.007624604 0.000968585 0.000205329 2 6 0.001413577 -0.000145508 -0.000433522 3 6 -0.000261972 -0.000981454 0.000117739 4 6 0.000261973 -0.000981445 0.000117726 5 6 -0.001413577 -0.000145511 -0.000433513 6 6 -0.007624604 0.000968581 0.000205357 7 1 0.000926908 0.000261766 0.000062312 8 1 0.000030970 0.000058241 -0.000058247 9 1 -0.000030970 0.000058240 -0.000058246 10 1 -0.000741648 0.000013370 0.000030416 11 1 -0.000926908 0.000261765 0.000062314 12 1 0.000741648 0.000013370 0.000030413 13 1 -0.000027459 -0.000046126 0.000065238 14 1 -0.000016090 -0.000128876 0.000010725 15 1 0.000016089 -0.000128872 0.000010723 16 1 0.000027461 -0.000046126 0.000065234 ------------------------------------------------------------------- Cartesian Forces: Max 0.007624604 RMS 0.001631494 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: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29927 NET REACTION COORDINATE UP TO THIS POINT = 5.38404 # 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 1.541925 -1.198291 0.195092 2 6 0 1.426439 -0.016213 -0.420819 3 6 0 0.799297 1.209676 0.195007 4 6 0 -0.799297 1.209676 0.195008 5 6 0 -1.426441 -0.016214 -0.420815 6 6 0 -1.541923 -1.198291 0.195097 7 1 0 1.935797 -2.075029 -0.310603 8 1 0 1.719253 0.061875 -1.468145 9 1 0 -1.719257 0.061873 -1.468140 10 1 0 -1.244468 -1.338640 1.231192 11 1 0 -1.935796 -2.075030 -0.310596 12 1 0 1.244472 -1.338640 1.231188 13 1 0 1.150774 2.108470 -0.323840 14 1 0 1.128045 1.300818 1.237118 15 1 0 -1.128044 1.300819 1.237120 16 1 0 -1.150775 2.108469 -0.323839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337905 0.000000 3 C 2.519881 1.508427 0.000000 4 C 3.358515 2.614565 1.598594 0.000000 5 C 3.253896 2.852880 2.614565 1.508427 0.000000 6 C 3.083848 3.253896 3.358514 2.519881 1.337905 7 H 1.086063 2.123750 3.512344 4.304145 3.944047 8 H 2.094235 1.090288 2.220324 3.229028 3.316382 9 H 3.871648 3.316382 3.229028 2.220324 1.090288 10 H 2.976102 3.407594 3.427035 2.786713 2.123924 11 H 3.622007 3.944047 4.304145 3.512344 2.123750 12 H 1.087047 2.123924 2.786712 3.427036 3.407594 13 H 3.370008 2.144685 1.095705 2.209029 3.341515 14 H 2.739098 2.138309 1.096530 2.192932 3.317938 15 H 3.802644 3.317939 2.192932 1.096530 2.138309 16 H 4.295880 3.341514 2.209029 1.095705 2.144685 6 7 8 9 10 6 C 0.000000 7 H 3.622007 0.000000 8 H 3.871649 2.439908 0.000000 9 H 2.094234 4.389267 3.438511 0.000000 10 H 1.087047 3.610191 4.246352 3.077866 0.000000 11 H 1.086063 3.871593 4.389268 2.439908 1.843181 12 H 2.976101 1.843181 3.077866 4.246351 2.488939 13 H 4.295880 4.256536 2.412707 3.706084 4.476368 14 H 3.802642 3.800558 3.033637 4.118317 3.549027 15 H 2.739099 4.814449 4.118317 3.033636 2.642032 16 H 3.370009 5.198919 3.706082 2.412706 3.782785 11 12 13 14 15 11 H 0.000000 12 H 3.610190 0.000000 13 H 5.198920 3.782785 0.000000 14 H 4.814446 2.642031 1.757671 0.000000 15 H 3.800559 3.549030 2.877830 2.256089 0.000000 16 H 4.256536 4.476369 2.301549 2.877831 1.757671 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): 4.5437690 3.1574141 2.1292371 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9577668205 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541769898 A.U. after 11 cycles Convg = 0.2044D-08 -V/T = 2.0059 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D+01 5.08D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D+01 6.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-02 4.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.23D-05 1.31D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-08 2.59D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-11 4.81D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-15 1.41D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 57.95 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 0.006569848 0.000972298 0.000177963 2 6 0.001228031 -0.000173711 -0.000420273 3 6 -0.000165619 -0.000925712 0.000138419 4 6 0.000165620 -0.000925704 0.000138404 5 6 -0.001228030 -0.000173714 -0.000420267 6 6 -0.006569850 0.000972296 0.000177989 7 1 0.000762790 0.000217015 0.000045220 8 1 -0.000019073 0.000029312 -0.000063606 9 1 0.000019073 0.000029311 -0.000063606 10 1 -0.000692169 0.000049974 0.000037983 11 1 -0.000762790 0.000217014 0.000045222 12 1 0.000692168 0.000049973 0.000037980 13 1 -0.000021181 -0.000040803 0.000069953 14 1 -0.000014977 -0.000128374 0.000014335 15 1 0.000014975 -0.000128371 0.000014333 16 1 0.000021182 -0.000040803 0.000069949 ------------------------------------------------------------------- Cartesian Forces: Max 0.006569850 RMS 0.001412762 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: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29928 NET REACTION COORDINATE UP TO THIS POINT = 5.68332 # 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 1.569293 -1.194420 0.196176 2 6 0 1.431255 -0.016437 -0.422994 3 6 0 0.798650 1.205704 0.195669 4 6 0 -0.798650 1.205704 0.195670 5 6 0 -1.431256 -0.016437 -0.422990 6 6 0 -1.569292 -1.194421 0.196181 7 1 0 1.973463 -2.066558 -0.309313 8 1 0 1.716982 0.063131 -1.472216 9 1 0 -1.716986 0.063129 -1.472212 10 1 0 -1.279154 -1.335782 1.234399 11 1 0 -1.973463 -2.066559 -0.309306 12 1 0 1.279158 -1.335782 1.234394 13 1 0 1.149762 2.106548 -0.320101 14 1 0 1.127400 1.294015 1.238044 15 1 0 -1.127398 1.294017 1.238046 16 1 0 -1.149763 2.106548 -0.320100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337935 0.000000 3 C 2.520811 1.508828 0.000000 4 C 3.371610 2.617031 1.597300 0.000000 5 C 3.282424 2.862511 2.617031 1.508828 0.000000 6 C 3.138585 3.282424 3.371609 2.520811 1.337935 7 H 1.086046 2.123655 3.513245 4.318254 3.975931 8 H 2.094464 1.090339 2.220507 3.227340 3.319430 9 H 3.894173 3.319430 3.227341 2.220507 1.090339 10 H 3.035052 3.440049 3.443164 2.787291 2.123851 11 H 3.683376 3.975931 4.318254 3.513245 2.123655 12 H 1.087225 2.123851 2.787291 3.443165 3.440049 13 H 3.367334 2.144036 1.095818 2.207680 3.343547 14 H 2.733691 2.137442 1.096549 2.191805 3.320096 15 H 3.814440 3.320097 2.191805 1.096549 2.137442 16 H 4.307690 3.343546 2.207680 1.095818 2.144036 6 7 8 9 10 6 C 0.000000 7 H 3.683376 0.000000 8 H 3.894173 2.440021 0.000000 9 H 2.094464 4.416709 3.433969 0.000000 10 H 1.087225 3.673772 4.273121 3.078050 0.000000 11 H 1.086046 3.946926 4.416710 2.440021 1.843672 12 H 3.035051 1.843672 3.078050 4.273120 2.558312 13 H 4.307690 4.253636 2.413434 3.704209 4.490628 14 H 3.814437 3.795205 3.034500 4.117171 3.564736 15 H 2.733692 4.827330 4.117171 3.034500 2.634176 16 H 3.367335 5.212434 3.704207 2.413434 3.779265 11 12 13 14 15 11 H 0.000000 12 H 3.673771 0.000000 13 H 5.212435 3.779264 0.000000 14 H 4.827328 2.634174 1.757420 0.000000 15 H 3.795206 3.564739 2.876367 2.254798 0.000000 16 H 4.253636 4.490628 2.299525 2.876368 1.757420 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): 4.5639319 3.1012735 2.1096034 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5195114330 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542654015 A.U. after 11 cycles Convg = 0.1418D-08 -V/T = 2.0059 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.44D+01 5.06D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D+01 6.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.21D-02 4.98D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-08 2.51D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-11 4.89D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-15 1.39D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 58.01 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 0.005662370 0.000965722 0.000152336 2 6 0.000986216 -0.000214058 -0.000401179 3 6 -0.000108560 -0.000850764 0.000156873 4 6 0.000108561 -0.000850756 0.000156858 5 6 -0.000986215 -0.000214062 -0.000401174 6 6 -0.005662372 0.000965721 0.000152361 7 1 0.000628525 0.000179836 0.000030596 8 1 -0.000065991 0.000002780 -0.000061595 9 1 0.000065992 0.000002779 -0.000061596 10 1 -0.000642185 0.000077527 0.000036361 11 1 -0.000628524 0.000179836 0.000030598 12 1 0.000642184 0.000077527 0.000036359 13 1 -0.000015988 -0.000036788 0.000070800 14 1 -0.000012906 -0.000124258 0.000015804 15 1 0.000012905 -0.000124255 0.000015803 16 1 0.000015989 -0.000036788 0.000070795 ------------------------------------------------------------------- Cartesian Forces: Max 0.005662372 RMS 0.001221961 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: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29927 NET REACTION COORDINATE UP TO THIS POINT = 5.98259 # 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 1.596513 -1.190120 0.197279 2 6 0 1.435499 -0.016870 -0.425399 3 6 0 0.798130 1.201541 0.196515 4 6 0 -0.798130 1.201542 0.196516 5 6 0 -1.435500 -0.016871 -0.425395 6 6 0 -1.596512 -1.190121 0.197285 7 1 0 2.009134 -2.058227 -0.308288 8 1 0 1.711701 0.063266 -1.477186 9 1 0 -1.711705 0.063264 -1.477181 10 1 0 -1.316197 -1.331269 1.238392 11 1 0 -2.009134 -2.058228 -0.308281 12 1 0 1.316201 -1.331270 1.238388 13 1 0 1.148915 2.104582 -0.315870 14 1 0 1.126812 1.286538 1.239202 15 1 0 -1.126811 1.286540 1.239203 16 1 0 -1.148915 2.104581 -0.315870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337972 0.000000 3 C 2.521401 1.509153 0.000000 4 C 3.384429 2.619238 1.596261 0.000000 5 C 3.310187 2.871000 2.619238 1.509153 0.000000 6 C 3.193024 3.310188 3.384429 2.521401 1.337972 7 H 1.086031 2.123655 3.513894 4.331473 4.005790 8 H 2.094774 1.090397 2.220711 3.224315 3.319272 9 H 3.913962 3.319272 3.224315 2.220711 1.090397 10 H 3.096404 3.473857 3.459916 2.787298 2.123691 11 H 3.742979 4.005791 4.331472 3.513894 2.123655 12 H 1.087384 2.123691 2.787298 3.459917 3.473856 13 H 3.364332 2.143522 1.095933 2.206582 3.345409 14 H 2.727647 2.136600 1.096564 2.190850 3.321928 15 H 3.825695 3.321929 2.190850 1.096564 2.136600 16 H 4.319231 3.345408 2.206582 1.095933 2.143522 6 7 8 9 10 6 C 0.000000 7 H 3.742979 0.000000 8 H 3.913963 2.440394 0.000000 9 H 2.094774 4.439784 3.423407 0.000000 10 H 1.087384 3.738785 4.299682 3.078228 0.000000 11 H 1.086031 4.018269 4.439785 2.440394 1.844134 12 H 3.096403 1.844134 3.078228 4.299681 2.632398 13 H 4.319231 4.250766 2.415027 3.701185 4.505283 14 H 3.825693 3.789548 3.035993 4.114890 3.580672 15 H 2.727648 4.839044 4.114890 3.035993 2.624651 16 H 3.364332 5.225161 3.701182 2.415026 3.774756 11 12 13 14 15 11 H 0.000000 12 H 3.738784 0.000000 13 H 5.225162 3.774755 0.000000 14 H 4.839042 2.624650 1.757251 0.000000 15 H 3.789548 3.580675 2.875130 2.253623 0.000000 16 H 4.250766 4.505284 2.297830 2.875131 1.757251 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): 4.5854405 3.0471745 2.0909078 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1052267112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543422759 A.U. after 11 cycles Convg = 0.2669D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.39D+01 5.05D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.84D+00 6.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-02 5.11D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-08 2.42D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-11 4.92D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D-15 1.35D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 58.08 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 0.004900343 0.000955428 0.000127709 2 6 0.000729872 -0.000261944 -0.000376120 3 6 -0.000074824 -0.000767376 0.000171442 4 6 0.000074824 -0.000767368 0.000171424 5 6 -0.000729871 -0.000261949 -0.000376117 6 6 -0.004900345 0.000955429 0.000127735 7 1 0.000519658 0.000149018 0.000017896 8 1 -0.000109059 -0.000021823 -0.000051997 9 1 0.000109060 -0.000021825 -0.000051997 10 1 -0.000603803 0.000098116 0.000026450 11 1 -0.000519658 0.000149017 0.000017899 12 1 0.000603803 0.000098114 0.000026448 13 1 -0.000011553 -0.000033659 0.000068799 14 1 -0.000010345 -0.000117761 0.000015817 15 1 0.000010343 -0.000117757 0.000015816 16 1 0.000011554 -0.000033659 0.000068794 ------------------------------------------------------------------- Cartesian Forces: Max 0.004900345 RMS 0.001060895 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: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29925 NET REACTION COORDINATE UP TO THIS POINT = 6.28184 # 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 1.623518 -1.185411 0.198373 2 6 0 1.438829 -0.017586 -0.427992 3 6 0 0.797690 1.197290 0.197555 4 6 0 -0.797690 1.197290 0.197556 5 6 0 -1.438830 -0.017587 -0.427987 6 6 0 -1.623517 -1.185412 0.198378 7 1 0 2.042684 -2.050069 -0.307691 8 1 0 1.702844 0.062058 -1.483010 9 1 0 -1.702848 0.062056 -1.483006 10 1 0 -1.355883 -1.325138 1.243155 11 1 0 -2.042684 -2.050070 -0.307684 12 1 0 1.355887 -1.325139 1.243150 13 1 0 1.148264 2.102550 -0.311294 14 1 0 1.126346 1.278567 1.240555 15 1 0 -1.126345 1.278570 1.240557 16 1 0 -1.148264 2.102549 -0.311294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338005 0.000000 3 C 2.521757 1.509401 0.000000 4 C 3.396987 2.620926 1.595380 0.000000 5 C 3.336783 2.877659 2.620926 1.509401 0.000000 6 C 3.247035 3.336783 3.396986 2.521757 1.338005 7 H 1.086017 2.123699 3.514345 4.343770 4.033162 8 H 2.095119 1.090464 2.220890 3.219584 3.315046 9 H 3.930384 3.315046 3.219585 2.220890 1.090464 10 H 3.160368 3.508965 3.477614 2.787024 2.123508 11 H 3.800627 4.033162 4.343770 3.514345 2.123699 12 H 1.087524 2.123508 2.787023 3.477615 3.508965 13 H 3.361000 2.143135 1.096050 2.205711 3.346887 14 H 2.721124 2.135816 1.096573 2.190062 3.323279 15 H 3.836548 3.323280 2.190062 1.096573 2.135816 16 H 4.330500 3.346886 2.205711 1.096050 2.143134 6 7 8 9 10 6 C 0.000000 7 H 3.800628 0.000000 8 H 3.930385 2.440891 0.000000 9 H 2.095119 4.457740 3.405692 0.000000 10 H 1.087524 3.805378 4.325748 3.078416 0.000000 11 H 1.086017 4.085368 4.457741 2.440890 1.844539 12 H 3.160367 1.844539 3.078416 4.325747 2.711769 13 H 4.330500 4.247852 2.417454 3.696669 4.520632 14 H 3.836545 3.783723 3.038100 4.111207 3.597325 15 H 2.721125 4.849706 4.111207 3.038100 2.613808 16 H 3.361000 5.237022 3.696666 2.417454 3.769411 11 12 13 14 15 11 H 0.000000 12 H 3.805377 0.000000 13 H 5.237023 3.769410 0.000000 14 H 4.849703 2.613806 1.757175 0.000000 15 H 3.783724 3.597329 2.874201 2.252691 0.000000 16 H 4.247852 4.520632 2.296528 2.874202 1.757175 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): 4.6080034 2.9956310 2.0733256 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7201286117 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.544098865 A.U. after 11 cycles Convg = 0.4115D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D+01 5.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.68D+00 6.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-02 5.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-08 2.40D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-11 4.91D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-15 1.31D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 58.16 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 0.004288954 0.000947555 0.000105140 2 6 0.000483545 -0.000313976 -0.000349038 3 6 -0.000055015 -0.000685321 0.000184228 4 6 0.000055015 -0.000685312 0.000184208 5 6 -0.000483545 -0.000313982 -0.000349036 6 6 -0.004288954 0.000947558 0.000105166 7 1 0.000433098 0.000123574 0.000006000 8 1 -0.000151383 -0.000045845 -0.000034672 9 1 0.000151383 -0.000045846 -0.000034672 10 1 -0.000581304 0.000115056 0.000008050 11 1 -0.000433097 0.000123573 0.000006003 12 1 0.000581304 0.000115055 0.000008048 13 1 -0.000007755 -0.000031094 0.000065160 14 1 -0.000007218 -0.000109954 0.000015132 15 1 0.000007215 -0.000109949 0.000015130 16 1 0.000007757 -0.000031093 0.000065155 ------------------------------------------------------------------- Cartesian Forces: Max 0.004288954 RMS 0.000932355 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: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29922 NET REACTION COORDINATE UP TO THIS POINT = 6.58106 # 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 1.650203 -1.180329 0.199407 2 6 0 1.440961 -0.018647 -0.430698 3 6 0 0.797300 1.193057 0.198798 4 6 0 -0.797300 1.193058 0.198798 5 6 0 -1.440962 -0.018648 -0.430694 6 6 0 -1.650202 -1.180329 0.199412 7 1 0 2.073896 -2.042140 -0.307716 8 1 0 1.689889 0.059283 -1.489589 9 1 0 -1.689893 0.059281 -1.489584 10 1 0 -1.398460 -1.317440 1.248608 11 1 0 -2.073896 -2.042141 -0.307709 12 1 0 1.398464 -1.317440 1.248602 13 1 0 1.147832 2.100443 -0.306539 14 1 0 1.126070 1.270330 1.242069 15 1 0 -1.126069 1.270333 1.242070 16 1 0 -1.147833 2.100442 -0.306539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338028 0.000000 3 C 2.521985 1.509567 0.000000 4 C 3.409286 2.621889 1.594600 0.000000 5 C 3.361820 2.881923 2.621889 1.509567 0.000000 6 C 3.300405 3.361820 3.409286 2.521985 1.338028 7 H 1.086005 2.123736 3.514648 4.355092 4.057570 8 H 2.095452 1.090545 2.220992 3.212819 3.305988 9 H 3.942786 3.305988 3.212819 2.220992 1.090545 10 H 3.227068 3.545312 3.496578 2.786770 2.123375 11 H 3.856008 4.057570 4.355091 3.514649 2.123736 12 H 1.087651 2.123375 2.786770 3.496579 3.545312 13 H 3.357353 2.142867 1.096169 2.205051 3.347807 14 H 2.714330 2.135127 1.096575 2.189461 3.324042 15 H 3.847152 3.324043 2.189460 1.096575 2.135127 16 H 4.341479 3.347806 2.205051 1.096169 2.142867 6 7 8 9 10 6 C 0.000000 7 H 3.856009 0.000000 8 H 3.942787 2.441364 0.000000 9 H 2.095452 4.469775 3.379782 0.000000 10 H 1.087651 3.873576 4.350975 3.078634 0.000000 11 H 1.086005 4.147792 4.469776 2.441364 1.844865 12 H 3.227067 1.844865 3.078634 4.350974 2.796923 13 H 4.341480 4.244830 2.420695 3.690342 4.536960 14 H 3.847149 3.777918 3.040803 4.105876 3.615224 15 H 2.714331 4.859433 4.105876 3.040802 2.602077 16 H 3.357353 5.247906 3.690338 2.420695 3.763404 11 12 13 14 15 11 H 0.000000 12 H 3.873574 0.000000 13 H 5.247907 3.763403 0.000000 14 H 4.859430 2.602075 1.757198 0.000000 15 H 3.777919 3.615229 2.873656 2.252139 0.000000 16 H 4.244830 4.536960 2.295665 2.873658 1.757198 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): 4.6313035 2.9470923 2.0569991 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3684397114 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.544704755 A.U. after 11 cycles Convg = 0.5104D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D+01 5.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.53D+00 6.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-02 5.31D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.97D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-08 2.39D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-11 4.88D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-15 1.24D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 58.24 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 0.003817763 0.000945139 0.000084801 2 6 0.000262986 -0.000366635 -0.000325161 3 6 -0.000044976 -0.000612519 0.000198134 4 6 0.000044974 -0.000612509 0.000198111 5 6 -0.000262987 -0.000366641 -0.000325160 6 6 -0.003817760 0.000945142 0.000084828 7 1 0.000366065 0.000103053 -0.000004598 8 1 -0.000193405 -0.000069528 -0.000008764 9 1 0.000193405 -0.000069530 -0.000008764 10 1 -0.000561505 0.000130675 -0.000019695 11 1 -0.000366064 0.000103053 -0.000004595 12 1 0.000561506 0.000130673 -0.000019698 13 1 -0.000004542 -0.000028888 0.000060919 14 1 -0.000003087 -0.000101301 0.000014365 15 1 0.000003085 -0.000101296 0.000014363 16 1 0.000004544 -0.000028887 0.000060913 ------------------------------------------------------------------- Cartesian Forces: Max 0.003817763 RMS 0.000835073 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: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29920 NET REACTION COORDINATE UP TO THIS POINT = 6.88027 # 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 1.676490 -1.174902 0.200321 2 6 0 1.441799 -0.020081 -0.433442 3 6 0 0.796926 1.188902 0.200249 4 6 0 -0.796926 1.188902 0.200250 5 6 0 -1.441800 -0.020082 -0.433438 6 6 0 -1.676489 -1.174902 0.200327 7 1 0 2.102846 -2.034448 -0.308394 8 1 0 1.672873 0.054884 -1.496675 9 1 0 -1.672877 0.054881 -1.496671 10 1 0 -1.443457 -1.308293 1.254437 11 1 0 -2.102846 -2.034449 -0.308386 12 1 0 1.443461 -1.308294 1.254432 13 1 0 1.147605 2.098234 -0.301742 14 1 0 1.126052 1.262031 1.243705 15 1 0 -1.126051 1.262035 1.243706 16 1 0 -1.147605 2.098233 -0.301743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338038 0.000000 3 C 2.522142 1.509658 0.000000 4 C 3.421309 2.622040 1.593852 0.000000 5 C 3.385113 2.883599 2.622040 1.509658 0.000000 6 C 3.352978 3.385113 3.421308 2.522142 1.338038 7 H 1.085997 2.123746 3.514845 4.365477 4.078949 8 H 2.095753 1.090633 2.220998 3.203976 3.292003 9 H 3.951000 3.292002 3.203977 2.220998 1.090633 10 H 3.295910 3.582336 3.516619 2.786628 2.123302 11 H 3.909090 4.078949 4.365476 3.514845 2.123746 12 H 1.087771 2.123302 2.786628 3.516621 3.582335 13 H 3.353386 2.142697 1.096292 2.204559 3.348078 14 H 2.707448 2.134556 1.096572 2.189062 3.324228 15 H 3.857661 3.324229 2.189062 1.096572 2.134556 16 H 4.352125 3.348076 2.204559 1.096292 2.142697 6 7 8 9 10 6 C 0.000000 7 H 3.909090 0.000000 8 H 3.951001 2.441761 0.000000 9 H 2.095753 4.475867 3.345749 0.000000 10 H 1.087771 3.942843 4.374744 3.078875 0.000000 11 H 1.085997 4.205692 4.475868 2.441761 1.845132 12 H 3.295909 1.845132 3.078875 4.374743 2.886919 13 H 4.352125 4.241649 2.424675 3.682154 4.554089 14 H 3.857657 3.772256 3.043994 4.098887 3.634428 15 H 2.707449 4.868428 4.098887 3.043994 2.589874 16 H 3.353387 5.257807 3.682151 2.424675 3.756813 11 12 13 14 15 11 H 0.000000 12 H 3.942841 0.000000 13 H 5.257808 3.756812 0.000000 14 H 4.868424 2.589872 1.757300 0.000000 15 H 3.772257 3.634432 2.873526 2.252104 0.000000 16 H 4.241649 4.554090 2.295211 2.873528 1.757300 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): 4.6552734 2.9017034 2.0419505 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0523560749 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.545257738 A.U. after 11 cycles Convg = 0.5222D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D+01 4.98D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.37D+00 6.09D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-02 5.38D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-08 2.42D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-11 4.81D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-15 1.19D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 58.33 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 0.003439191 0.000942170 0.000061812 2 6 0.000086137 -0.000412796 -0.000302186 3 6 -0.000043376 -0.000553601 0.000211977 4 6 0.000043373 -0.000553589 0.000211950 5 6 -0.000086139 -0.000412802 -0.000302185 6 6 -0.003439186 0.000942173 0.000061840 7 1 0.000314424 0.000087590 -0.000011920 8 1 -0.000227204 -0.000090016 0.000024257 9 1 0.000227204 -0.000090018 0.000024257 10 1 -0.000546093 0.000145681 -0.000053869 11 1 -0.000314424 0.000087589 -0.000011916 12 1 0.000546094 0.000145679 -0.000053872 13 1 -0.000002140 -0.000027141 0.000056380 14 1 0.000001604 -0.000091892 0.000013552 15 1 -0.000001607 -0.000091887 0.000013549 16 1 0.000002142 -0.000027140 0.000056373 ------------------------------------------------------------------- Cartesian Forces: Max 0.003439191 RMS 0.000759491 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: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29921 NET REACTION COORDINATE UP TO THIS POINT = 7.17948 # 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 1.702311 -1.169170 0.201035 2 6 0 1.441431 -0.021875 -0.436137 3 6 0 0.796545 1.184837 0.201913 4 6 0 -0.796545 1.184837 0.201914 5 6 0 -1.441432 -0.021876 -0.436133 6 6 0 -1.702310 -1.169170 0.201041 7 1 0 2.129724 -2.026988 -0.309700 8 1 0 1.652236 0.048951 -1.503947 9 1 0 -1.652240 0.048948 -1.503943 10 1 0 -1.490492 -1.297785 1.260327 11 1 0 -2.129724 -2.026989 -0.309692 12 1 0 1.490496 -1.297786 1.260321 13 1 0 1.147528 2.095896 -0.297007 14 1 0 1.126330 1.253852 1.245436 15 1 0 -1.126329 1.253855 1.245437 16 1 0 -1.147528 2.095895 -0.297009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338034 0.000000 3 C 2.522253 1.509682 0.000000 4 C 3.433021 2.621412 1.593090 0.000000 5 C 3.406669 2.882863 2.621412 1.509682 0.000000 6 C 3.404621 3.406669 3.433020 2.522254 1.338033 7 H 1.085994 2.123726 3.514958 4.374999 4.097513 8 H 2.096018 1.090721 2.220902 3.193232 3.273534 9 H 3.955221 3.273534 3.193233 2.220901 1.090721 10 H 3.366398 3.619684 3.537540 2.786614 2.123282 11 H 3.959948 4.097513 4.374999 3.514958 2.123726 12 H 1.087885 2.123282 2.786613 3.537542 3.619684 13 H 3.349103 2.142590 1.096421 2.204171 3.347691 14 H 2.700660 2.134117 1.096568 2.188870 3.323937 15 H 3.868208 3.323939 2.188870 1.096568 2.134118 16 H 4.362372 3.347689 2.204172 1.096421 2.142590 6 7 8 9 10 6 C 0.000000 7 H 3.959948 0.000000 8 H 3.955222 2.442077 0.000000 9 H 2.096018 4.476491 3.304476 0.000000 10 H 1.087885 4.012815 4.396777 3.079130 0.000000 11 H 1.085994 4.259447 4.476493 2.442077 1.845349 12 H 3.366397 1.845349 3.079130 4.396776 2.980989 13 H 4.362372 4.238283 2.429284 3.672246 4.571817 14 H 3.868204 3.766850 3.047536 4.090394 3.654973 15 H 2.700661 4.876911 4.090395 3.047535 2.577539 16 H 3.349103 5.266755 3.672242 2.429283 3.749665 11 12 13 14 15 11 H 0.000000 12 H 4.012813 0.000000 13 H 5.266756 3.749664 0.000000 14 H 4.876907 2.577537 1.757447 0.000000 15 H 3.766851 3.654979 2.873777 2.252659 0.000000 16 H 4.238283 4.571819 2.295057 2.873779 1.757447 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): 4.6799898 2.8593214 2.0280779 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7709518580 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.545770805 A.U. after 11 cycles Convg = 0.4175D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.17D+01 4.96D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D+00 6.09D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-02 5.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.24D-08 2.47D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-11 4.81D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.65D-15 1.10D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 58.41 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 0.003135496 0.000934732 0.000038118 2 6 -0.000044790 -0.000448911 -0.000277901 3 6 -0.000045075 -0.000506681 0.000224601 4 6 0.000045071 -0.000506667 0.000224571 5 6 0.000044787 -0.000448917 -0.000277901 6 6 -0.003135489 0.000934736 0.000038148 7 1 0.000274153 0.000076358 -0.000016521 8 1 -0.000251005 -0.000106761 0.000060679 9 1 0.000251004 -0.000106763 0.000060678 10 1 -0.000539230 0.000161137 -0.000093562 11 1 -0.000274153 0.000076357 -0.000016517 12 1 0.000539230 0.000161135 -0.000093565 13 1 -0.000000738 -0.000025899 0.000051843 14 1 0.000005080 -0.000083982 0.000012747 15 1 -0.000005084 -0.000083977 0.000012745 16 1 0.000000740 -0.000025899 0.000051836 ------------------------------------------------------------------- Cartesian Forces: Max 0.003135496 RMS 0.000700948 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: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29923 NET REACTION COORDINATE UP TO THIS POINT = 7.47870 # 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 1.727632 -1.163185 0.201473 2 6 0 1.440036 -0.023991 -0.438702 3 6 0 0.796152 1.180861 0.203783 4 6 0 -0.796152 1.180861 0.203783 5 6 0 -1.440037 -0.023993 -0.438698 6 6 0 -1.727631 -1.163185 0.201479 7 1 0 2.154713 -2.019765 -0.311610 8 1 0 1.628558 0.041623 -1.511086 9 1 0 -1.628562 0.041620 -1.511082 10 1 0 -1.539320 -1.285966 1.265988 11 1 0 -2.154712 -2.019766 -0.311601 12 1 0 1.539324 -1.285967 1.265982 13 1 0 1.147554 2.093429 -0.292377 14 1 0 1.126876 1.245881 1.247259 15 1 0 -1.126876 1.245885 1.247259 16 1 0 -1.147554 2.093428 -0.292380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338020 0.000000 3 C 2.522342 1.509650 0.000000 4 C 3.444422 2.620113 1.592304 0.000000 5 C 3.426617 2.880073 2.620113 1.509650 0.000000 6 C 3.455263 3.426617 3.444421 2.522343 1.338020 7 H 1.085993 2.123682 3.515014 4.383747 4.113573 8 H 2.096244 1.090804 2.220707 3.180859 3.251246 9 H 3.955811 3.251246 3.180860 2.220707 1.090804 10 H 3.438204 3.657199 3.559205 2.786721 2.123297 11 H 4.008687 4.113573 4.383746 3.515014 2.123682 12 H 1.087987 2.123296 2.786721 3.559208 3.657199 13 H 3.344534 2.142528 1.096557 2.203848 3.346716 14 H 2.694100 2.133802 1.096562 2.188860 3.323262 15 H 3.878853 3.323264 2.188860 1.096562 2.133802 16 H 4.372197 3.346714 2.203848 1.096557 2.142528 6 7 8 9 10 6 C 0.000000 7 H 4.008688 0.000000 8 H 3.955812 2.442315 0.000000 9 H 2.096244 4.472271 3.257121 0.000000 10 H 1.087987 4.083277 4.417022 3.079378 0.000000 11 H 1.085993 4.309425 4.472273 2.442315 1.845524 12 H 3.438203 1.845524 3.079378 4.417021 3.078644 13 H 4.372198 4.234749 2.434445 3.660871 4.590000 14 H 3.878848 3.761777 3.051293 4.080579 3.676846 15 H 2.694102 4.885014 4.080580 3.051293 2.565294 16 H 3.344535 5.274816 3.660867 2.434444 3.741964 11 12 13 14 15 11 H 0.000000 12 H 4.083275 0.000000 13 H 5.274818 3.741962 0.000000 14 H 4.885009 2.565291 1.757625 0.000000 15 H 3.761778 3.676853 2.874342 2.253751 0.000000 16 H 4.234749 4.590001 2.295107 2.874344 1.757625 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): 4.7055558 2.8196454 2.0152038 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5209969860 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.546254063 A.U. after 11 cycles Convg = 0.3621D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D+01 4.93D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.06D+00 6.09D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.73D-02 5.45D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D-05 1.18D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-08 2.51D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-11 4.81D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-15 1.06D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 58.51 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 0.002911609 0.000928430 0.000016850 2 6 -0.000136133 -0.000477745 -0.000254756 3 6 -0.000045784 -0.000468799 0.000234839 4 6 0.000045778 -0.000468783 0.000234805 5 6 0.000136132 -0.000477752 -0.000254756 6 6 -0.002911601 0.000928435 0.000016882 7 1 0.000244203 0.000068455 -0.000019003 8 1 -0.000265872 -0.000120382 0.000096971 9 1 0.000265872 -0.000120384 0.000096970 10 1 -0.000518829 0.000174371 -0.000135195 11 1 -0.000244202 0.000068454 -0.000018999 12 1 0.000518829 0.000174369 -0.000135198 13 1 -0.000000029 -0.000024989 0.000047990 14 1 0.000006506 -0.000079349 0.000012312 15 1 -0.000006510 -0.000079342 0.000012309 16 1 0.000000031 -0.000024989 0.000047981 ------------------------------------------------------------------- Cartesian Forces: Max 0.002911609 RMS 0.000658753 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: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29926 NET REACTION COORDINATE UP TO THIS POINT = 7.77796 # 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 1.752601 -1.156940 0.201617 2 6 0 1.437936 -0.026385 -0.441101 3 6 0 0.795732 1.176912 0.205823 4 6 0 -0.795733 1.176912 0.205823 5 6 0 -1.437937 -0.026386 -0.441097 6 6 0 -1.752600 -1.156941 0.201623 7 1 0 2.178508 -2.012658 -0.313870 8 1 0 1.602963 0.033195 -1.517765 9 1 0 -1.602967 0.033192 -1.517761 10 1 0 -1.588857 -1.273008 1.271014 11 1 0 -2.178508 -2.012660 -0.313860 12 1 0 1.588861 -1.273010 1.271008 13 1 0 1.147653 2.090820 -0.287809 14 1 0 1.127598 1.238019 1.249164 15 1 0 -1.127598 1.238024 1.249164 16 1 0 -1.147653 2.090819 -0.287813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338005 0.000000 3 C 2.522396 1.509589 0.000000 4 C 3.455560 2.618341 1.591465 0.000000 5 C 3.445398 2.875873 2.618341 1.509589 0.000000 6 C 3.505201 3.445398 3.455558 2.522396 1.338005 7 H 1.085991 2.123657 3.515040 4.391987 4.127971 8 H 2.096446 1.090866 2.220465 3.167426 3.226428 9 H 3.953797 3.226428 3.167427 2.220465 1.090866 10 H 3.510331 3.694169 3.580923 2.786717 2.123245 11 H 4.056056 4.127971 4.391986 3.515040 2.123657 12 H 1.088063 2.123245 2.786716 3.580925 3.694169 13 H 3.339678 2.142503 1.096699 2.203553 3.345345 14 H 2.687715 2.133547 1.096554 2.188949 3.322299 15 H 3.889570 3.322302 2.188949 1.096554 2.133547 16 H 4.381661 3.345343 2.203553 1.096699 2.142503 6 7 8 9 10 6 C 0.000000 7 H 4.056057 0.000000 8 H 3.953798 2.442567 0.000000 9 H 2.096446 4.464797 3.205930 0.000000 10 H 1.088063 4.153550 4.435219 3.079549 0.000000 11 H 1.085991 4.357016 4.464799 2.442566 1.845698 12 H 3.510330 1.845698 3.079549 4.435218 3.177718 13 H 4.381662 4.231061 2.440066 3.648633 4.608010 14 H 3.889565 3.756912 3.055073 4.069824 3.699306 15 H 2.687717 4.892888 4.069825 3.055072 2.553139 16 H 3.339679 5.282287 3.648628 2.440064 3.733623 11 12 13 14 15 11 H 0.000000 12 H 4.153547 0.000000 13 H 5.282288 3.733621 0.000000 14 H 4.892882 2.553137 1.757828 0.000000 15 H 3.756913 3.699313 2.875120 2.255196 0.000000 16 H 4.231061 4.608012 2.295305 2.875123 1.757828 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): 4.7324273 2.7819849 2.0030063 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2965557494 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.546711611 A.U. after 11 cycles Convg = 0.2841D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D+01 4.91D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D+00 6.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-02 5.46D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-05 1.16D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-08 2.53D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-11 5.19D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-15 1.09D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 58.60 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 0.002720717 0.000923230 -0.000010170 2 6 -0.000177269 -0.000498374 -0.000225427 3 6 -0.000045769 -0.000440213 0.000236563 4 6 0.000045763 -0.000440195 0.000236526 5 6 0.000177270 -0.000498382 -0.000225428 6 6 -0.002720711 0.000923236 -0.000010134 7 1 0.000223974 0.000063382 -0.000018971 8 1 -0.000263306 -0.000127519 0.000125653 9 1 0.000263307 -0.000127523 0.000125654 10 1 -0.000489174 0.000179394 -0.000164282 11 1 -0.000223973 0.000063380 -0.000018967 12 1 0.000489173 0.000179392 -0.000164284 13 1 0.000000274 -0.000024429 0.000044698 14 1 0.000006810 -0.000075479 0.000011943 15 1 -0.000006814 -0.000075472 0.000011939 16 1 -0.000000272 -0.000024428 0.000044688 ------------------------------------------------------------------- Cartesian Forces: Max 0.002720717 RMS 0.000622497 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: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29929 NET REACTION COORDINATE UP TO THIS POINT = 8.07725 # 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 1.777396 -1.150440 0.201473 2 6 0 1.435519 -0.029002 -0.443287 3 6 0 0.795287 1.172926 0.207965 4 6 0 -0.795288 1.172927 0.207964 5 6 0 -1.435520 -0.029003 -0.443283 6 6 0 -1.777395 -1.150441 0.201480 7 1 0 2.201885 -2.005484 -0.316290 8 1 0 1.576697 0.023987 -1.523717 9 1 0 -1.576701 0.023984 -1.523712 10 1 0 -1.638417 -1.259193 1.275187 11 1 0 -2.201884 -2.005486 -0.316280 12 1 0 1.638421 -1.259194 1.275180 13 1 0 1.147787 2.088051 -0.283317 14 1 0 1.128403 1.230234 1.251113 15 1 0 -1.128404 1.230240 1.251112 16 1 0 -1.147786 2.088050 -0.283321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337991 0.000000 3 C 2.522422 1.509522 0.000000 4 C 3.466523 2.616345 1.590575 0.000000 5 C 3.463548 2.871039 2.616345 1.509522 0.000000 6 C 3.554791 3.463548 3.466521 2.522422 1.337991 7 H 1.085987 2.123659 3.515061 4.400021 4.141657 8 H 2.096626 1.090902 2.220221 3.153584 3.200562 9 H 3.950381 3.200562 3.153586 2.220221 1.090902 10 H 3.582244 3.730363 3.602372 2.786582 2.123128 11 H 4.102907 4.141657 4.400020 3.515061 2.123659 12 H 1.088113 2.123128 2.786581 3.602375 3.730362 13 H 3.334555 2.142498 1.096844 2.203258 3.343798 14 H 2.681519 2.133304 1.096544 2.189070 3.321198 15 H 3.900392 3.321201 2.189070 1.096544 2.133305 16 H 4.390847 3.343795 2.203259 1.096844 2.142497 6 7 8 9 10 6 C 0.000000 7 H 4.102908 0.000000 8 H 3.950382 2.442846 0.000000 9 H 2.096626 4.455819 3.153399 0.000000 10 H 1.088113 4.223467 4.451671 3.079641 0.000000 11 H 1.085987 4.403769 4.455821 2.442845 1.845865 12 H 3.582242 1.845865 3.079641 4.451669 3.276839 13 H 4.390848 4.227203 2.446000 3.636178 4.625571 14 H 3.900385 3.752198 3.058705 4.058606 3.721978 15 H 2.681521 4.900763 4.058607 3.058705 2.541253 16 H 3.334556 5.289462 3.636172 2.445998 3.724742 11 12 13 14 15 11 H 0.000000 12 H 4.223464 0.000000 13 H 5.289464 3.724740 0.000000 14 H 4.900757 2.541250 1.758039 0.000000 15 H 3.752199 3.721986 2.875996 2.256807 0.000000 16 H 4.227203 4.625573 2.295573 2.876000 1.758039 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): 4.7610073 2.7455357 1.9910850 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0886425022 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.547144288 A.U. after 10 cycles Convg = 0.7774D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D+01 4.88D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.75D+00 6.06D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-02 5.46D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-08 2.55D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-11 5.61D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-15 1.10D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 58.69 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 0.002543787 0.000913029 -0.000038137 2 6 -0.000174049 -0.000509935 -0.000185015 3 6 -0.000044215 -0.000418733 0.000228693 4 6 0.000044208 -0.000418715 0.000228652 5 6 0.000174053 -0.000509947 -0.000185016 6 6 -0.002543783 0.000913035 -0.000038097 7 1 0.000210334 0.000060470 -0.000018382 8 1 -0.000246473 -0.000128635 0.000143013 9 1 0.000246475 -0.000128640 0.000143015 10 1 -0.000463790 0.000177753 -0.000182507 11 1 -0.000210332 0.000060468 -0.000018377 12 1 0.000463788 0.000177749 -0.000182508 13 1 0.000000219 -0.000024219 0.000041060 14 1 0.000007307 -0.000069734 0.000011280 15 1 -0.000007312 -0.000069726 0.000011276 16 1 -0.000000216 -0.000024219 0.000041050 ------------------------------------------------------------------- Cartesian Forces: Max 0.002543787 RMS 0.000587841 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: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29930 NET REACTION COORDINATE UP TO THIS POINT = 8.37655 # 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 1.802111 -1.143729 0.201052 2 6 0 1.433065 -0.031808 -0.445189 3 6 0 0.794838 1.168896 0.210135 4 6 0 -0.794839 1.168898 0.210134 5 6 0 -1.433066 -0.031809 -0.445185 6 6 0 -1.802110 -1.143729 0.201059 7 1 0 2.225223 -1.998139 -0.318876 8 1 0 1.550526 0.014181 -1.528792 9 1 0 -1.550529 0.014177 -1.528788 10 1 0 -1.687999 -1.244765 1.278469 11 1 0 -2.225222 -1.998140 -0.318866 12 1 0 1.688003 -1.244767 1.278461 13 1 0 1.147907 2.085107 -0.279039 14 1 0 1.129260 1.222683 1.253044 15 1 0 -1.129261 1.222690 1.253043 16 1 0 -1.147906 2.085106 -0.279044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337981 0.000000 3 C 2.522483 1.509461 0.000000 4 C 3.477424 2.614325 1.589677 0.000000 5 C 3.481431 2.866131 2.614325 1.509461 0.000000 6 C 3.604222 3.481431 3.477422 2.522483 1.337981 7 H 1.085986 2.123659 3.515105 4.408032 4.155176 8 H 2.096762 1.090920 2.219977 3.139740 3.174608 9 H 3.946301 3.174608 3.139742 2.219977 1.090920 10 H 3.654026 3.766073 3.623752 2.786546 2.123025 11 H 4.149669 4.155176 4.408030 3.515106 2.123659 12 H 1.088136 2.123025 2.786546 3.623756 3.766072 13 H 3.329242 2.142486 1.096991 2.202951 3.342209 14 H 2.675691 2.133082 1.096536 2.189226 3.320127 15 H 3.911466 3.320131 2.189226 1.096536 2.133083 16 H 4.399826 3.342206 2.202951 1.096991 2.142486 6 7 8 9 10 6 C 0.000000 7 H 4.149670 0.000000 8 H 3.946303 2.443060 0.000000 9 H 2.096762 4.446303 3.101055 0.000000 10 H 1.088136 4.293297 4.466957 3.079695 0.000000 11 H 1.085986 4.450446 4.446305 2.443060 1.845985 12 H 3.654025 1.845985 3.079695 4.466954 3.376003 13 H 4.399827 4.223161 2.452085 3.623836 4.642870 14 H 3.911459 3.747768 3.062116 4.047264 3.745116 15 H 2.675693 4.908893 4.047265 3.062116 2.530053 16 H 3.329243 5.296459 3.623829 2.452083 3.715587 11 12 13 14 15 11 H 0.000000 12 H 4.293293 0.000000 13 H 5.296461 3.715585 0.000000 14 H 4.908885 2.530049 1.758238 0.000000 15 H 3.747770 3.745126 2.876896 2.258521 0.000000 16 H 4.223162 4.642872 2.295814 2.876900 1.758238 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): 4.7913523 2.7097810 1.9791271 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8889132808 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.547553828 A.U. after 10 cycles Convg = 0.8674D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D+01 4.85D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D+00 6.04D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-02 5.46D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.24D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-08 2.55D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-11 5.75D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-15 1.10D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 58.78 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 0.002396659 0.000899198 -0.000061747 2 6 -0.000149778 -0.000517022 -0.000139460 3 6 -0.000040916 -0.000401398 0.000215638 4 6 0.000040909 -0.000401379 0.000215591 5 6 0.000149784 -0.000517039 -0.000139460 6 6 -0.002396657 0.000899206 -0.000061703 7 1 0.000200380 0.000058988 -0.000018487 8 1 -0.000226217 -0.000127449 0.000152488 9 1 0.000226220 -0.000127455 0.000152492 10 1 -0.000434537 0.000174259 -0.000195458 11 1 -0.000200378 0.000058986 -0.000018481 12 1 0.000434534 0.000174254 -0.000195457 13 1 -0.000000091 -0.000024242 0.000036541 14 1 0.000008348 -0.000062337 0.000010490 15 1 -0.000008354 -0.000062328 0.000010485 16 1 0.000000094 -0.000024242 0.000036529 ------------------------------------------------------------------- Cartesian Forces: Max 0.002396659 RMS 0.000558004 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: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29930 NET REACTION COORDINATE UP TO THIS POINT = 8.67585 # 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 1.826831 -1.136817 0.200391 2 6 0 1.430740 -0.034792 -0.446776 3 6 0 0.794396 1.164813 0.212273 4 6 0 -0.794397 1.164814 0.212272 5 6 0 -1.430741 -0.034793 -0.446772 6 6 0 -1.826829 -1.136817 0.200398 7 1 0 2.248796 -1.990553 -0.321571 8 1 0 1.524886 0.003873 -1.532947 9 1 0 -1.524889 0.003868 -1.532943 10 1 0 -1.737334 -1.229856 1.280846 11 1 0 -2.248795 -1.990555 -0.321560 12 1 0 1.737337 -1.229859 1.280838 13 1 0 1.147977 2.081957 -0.275112 14 1 0 1.130178 1.215503 1.254896 15 1 0 -1.130180 1.215511 1.254894 16 1 0 -1.147975 2.081956 -0.275119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337973 0.000000 3 C 2.522610 1.509414 0.000000 4 C 3.488335 2.612399 1.588793 0.000000 5 C 3.499292 2.861480 2.612399 1.509414 0.000000 6 C 3.653660 3.499293 3.488333 2.522611 1.337973 7 H 1.085985 2.123651 3.515196 4.416147 4.168892 8 H 2.096856 1.090929 2.219728 3.126123 3.149127 9 H 3.942034 3.149126 3.126125 2.219728 1.090929 10 H 3.725494 3.801256 3.644989 2.786651 2.122932 11 H 4.196668 4.168892 4.416145 3.515196 2.123651 12 H 1.088132 2.122932 2.786651 3.644992 3.801255 13 H 3.323771 2.142440 1.097141 2.202614 3.340641 14 H 2.670340 2.132900 1.096532 2.189434 3.319220 15 H 3.922924 3.319224 2.189434 1.096532 2.132901 16 H 4.408637 3.340637 2.202614 1.097141 2.142440 6 7 8 9 10 6 C 0.000000 7 H 4.196670 0.000000 8 H 3.942037 2.443197 0.000000 9 H 2.096856 4.436873 3.049775 0.000000 10 H 1.088132 4.362984 4.481249 3.079710 0.000000 11 H 1.085985 4.497591 4.436876 2.443197 1.846066 12 H 3.725492 1.846066 3.079710 4.481246 3.474671 13 H 4.408638 4.218922 2.458179 3.611760 4.659842 14 H 3.922916 3.743708 3.065275 4.036024 3.768697 15 H 2.670342 4.917476 4.036025 3.065275 2.519748 16 H 3.323772 5.303352 3.611751 2.458177 3.706275 11 12 13 14 15 11 H 0.000000 12 H 4.362979 0.000000 13 H 5.303355 3.706272 0.000000 14 H 4.917467 2.519744 1.758404 0.000000 15 H 3.743710 3.768708 2.877785 2.260358 0.000000 16 H 4.218922 4.659844 2.295952 2.877790 1.758404 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): 4.8235504 2.6744177 1.9669581 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6925854314 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.547941262 A.U. after 11 cycles Convg = 0.3860D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D+01 4.82D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.43D+00 6.01D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-02 5.45D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-05 1.10D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-08 2.55D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-11 5.79D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-15 1.10D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 58.87 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 0.002263059 0.000884905 -0.000085423 2 6 -0.000112996 -0.000520752 -0.000094826 3 6 -0.000037934 -0.000387762 0.000199498 4 6 0.000037927 -0.000387742 0.000199447 5 6 0.000113005 -0.000520774 -0.000094826 6 6 -0.002263059 0.000884915 -0.000085373 7 1 0.000192645 0.000058082 -0.000018685 8 1 -0.000204558 -0.000124716 0.000156667 9 1 0.000204562 -0.000124723 0.000156673 10 1 -0.000396489 0.000169832 -0.000198067 11 1 -0.000192644 0.000058079 -0.000018678 12 1 0.000396484 0.000169825 -0.000198064 13 1 -0.000000569 -0.000024480 0.000031344 14 1 0.000008847 -0.000055109 0.000009495 15 1 -0.000008854 -0.000055100 0.000009489 16 1 0.000000572 -0.000024480 0.000031331 ------------------------------------------------------------------- Cartesian Forces: Max 0.002263059 RMS 0.000530297 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: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29930 NET REACTION COORDINATE UP TO THIS POINT = 8.97515 # 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 1.851616 -1.129672 0.199547 2 6 0 1.428680 -0.037947 -0.448071 3 6 0 0.793957 1.160625 0.214336 4 6 0 -0.793957 1.160626 0.214334 5 6 0 -1.428681 -0.037949 -0.448067 6 6 0 -1.851615 -1.129672 0.199555 7 1 0 2.272879 -1.982655 -0.324207 8 1 0 1.500153 -0.006844 -1.536212 9 1 0 -1.500155 -0.006850 -1.536208 10 1 0 -1.785985 -1.214463 1.282374 11 1 0 -2.272878 -1.982657 -0.324196 12 1 0 1.785989 -1.214466 1.282365 13 1 0 1.147968 2.078568 -0.271573 14 1 0 1.131137 1.208672 1.256633 15 1 0 -1.131140 1.208681 1.256630 16 1 0 -1.147966 2.078567 -0.271582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337964 0.000000 3 C 2.522761 1.509382 0.000000 4 C 3.499249 2.610647 1.587914 0.000000 5 C 3.517331 2.857362 2.610647 1.509382 0.000000 6 C 3.703232 3.517332 3.499247 2.522761 1.337964 7 H 1.085984 2.123653 3.515317 4.424447 4.183153 8 H 2.096933 1.090929 2.219485 3.112931 3.124595 9 H 3.938013 3.124594 3.112933 2.219485 1.090929 10 H 3.796295 3.835715 3.665767 2.786733 2.122800 11 H 4.244213 4.183154 4.424445 3.515317 2.123653 12 H 1.088115 2.122800 2.786731 3.665771 3.835713 13 H 3.318114 2.142332 1.097293 2.202225 3.339149 14 H 2.665403 2.132746 1.096531 2.189677 3.318544 15 H 3.934737 3.318549 2.189676 1.096531 2.132747 16 H 4.417267 3.339144 2.202225 1.097293 2.142332 6 7 8 9 10 6 C 0.000000 7 H 4.244215 0.000000 8 H 3.938017 2.443336 0.000000 9 H 2.096933 4.428153 3.000308 0.000000 10 H 1.088115 4.432336 4.494605 3.079680 0.000000 11 H 1.085984 4.545757 4.428157 2.443336 1.846145 12 H 3.796292 1.846145 3.079680 4.494601 3.571974 13 H 4.417269 4.214467 2.464201 3.600114 4.676204 14 H 3.934727 3.739946 3.068164 4.025066 3.792341 15 H 2.665405 4.926563 4.025067 3.068164 2.510202 16 H 3.318115 5.310223 3.600105 2.464199 3.696741 11 12 13 14 15 11 H 0.000000 12 H 4.432330 0.000000 13 H 5.310226 3.696738 0.000000 14 H 4.926552 2.510197 1.758527 0.000000 15 H 3.739948 3.792354 2.878618 2.262278 0.000000 16 H 4.214467 4.676206 2.295933 2.878623 1.758527 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): 4.8578825 2.6392253 1.9545053 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4976740051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.548306168 A.U. after 10 cycles Convg = 0.9502D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D+01 4.78D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D+00 5.98D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-02 5.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-08 2.54D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-11 5.80D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-15 1.07D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 58.97 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 0.002116229 0.000866783 -0.000107407 2 6 -0.000066786 -0.000518251 -0.000053345 3 6 -0.000035685 -0.000376582 0.000181116 4 6 0.000035676 -0.000376560 0.000181058 5 6 0.000066799 -0.000518279 -0.000053346 6 6 -0.002116233 0.000866797 -0.000107352 7 1 0.000184992 0.000057137 -0.000018356 8 1 -0.000180303 -0.000119943 0.000156424 9 1 0.000180309 -0.000119952 0.000156433 10 1 -0.000367147 0.000165410 -0.000193154 11 1 -0.000184990 0.000057134 -0.000018348 12 1 0.000367143 0.000165403 -0.000193149 13 1 -0.000001189 -0.000024676 0.000026333 14 1 0.000007651 -0.000049878 0.000008390 15 1 -0.000007658 -0.000049867 0.000008384 16 1 0.000001193 -0.000024676 0.000026318 ------------------------------------------------------------------- Cartesian Forces: Max 0.002116233 RMS 0.000500235 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: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29930 NET REACTION COORDINATE UP TO THIS POINT = 9.27445 # 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 1.876401 -1.122296 0.198540 2 6 0 1.426917 -0.041260 -0.449091 3 6 0 0.793528 1.156320 0.216312 4 6 0 -0.793528 1.156322 0.216309 5 6 0 -1.426917 -0.041262 -0.449087 6 6 0 -1.876400 -1.122296 0.198549 7 1 0 2.297330 -1.974481 -0.326779 8 1 0 1.476300 -0.017984 -1.538653 9 1 0 -1.476302 -0.017991 -1.538649 10 1 0 -1.834243 -1.198455 1.283164 11 1 0 -2.297328 -1.974483 -0.326766 12 1 0 1.834245 -1.198460 1.283155 13 1 0 1.147878 2.074958 -0.268382 14 1 0 1.132086 1.202116 1.258265 15 1 0 -1.132090 1.202127 1.258261 16 1 0 -1.147875 2.074956 -0.268393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337947 0.000000 3 C 2.522899 1.509351 0.000000 4 C 3.510120 2.609087 1.587056 0.000000 5 C 3.535530 2.853834 2.609087 1.509351 0.000000 6 C 3.752802 3.535531 3.510117 2.522900 1.337947 7 H 1.085983 2.123658 3.515435 4.432863 4.197894 8 H 2.097004 1.090929 2.219250 3.100163 3.101027 9 H 3.934201 3.101025 3.100165 2.219250 1.090929 10 H 3.866664 3.869751 3.686234 2.786798 2.122665 11 H 4.292108 4.197894 4.432861 3.515435 2.123658 12 H 1.088102 2.122664 2.786796 3.686238 3.869748 13 H 3.312279 2.142170 1.097446 2.201789 3.337755 14 H 2.660811 2.132598 1.096533 2.189922 3.318062 15 H 3.946767 3.318068 2.189922 1.096533 2.132598 16 H 4.425686 3.337750 2.201790 1.097446 2.142170 6 7 8 9 10 6 C 0.000000 7 H 4.292110 0.000000 8 H 3.934206 2.443483 0.000000 9 H 2.097004 4.420043 2.952603 0.000000 10 H 1.088103 4.501558 4.507312 3.079651 0.000000 11 H 1.085983 4.594658 4.420049 2.443482 1.846224 12 H 3.866660 1.846224 3.079651 4.507306 3.668488 13 H 4.425688 4.209822 2.470193 3.588918 4.692076 14 H 3.946755 3.736432 3.070810 4.014359 3.816080 15 H 2.660814 4.936001 4.014361 3.070810 2.501287 16 H 3.312281 5.317028 3.588907 2.470190 3.686957 11 12 13 14 15 11 H 0.000000 12 H 4.501551 0.000000 13 H 5.317032 3.686954 0.000000 14 H 4.935989 2.501282 1.758622 0.000000 15 H 3.736435 3.816095 2.879362 2.264175 0.000000 16 H 4.209823 4.692078 2.295753 2.879367 1.758622 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): 4.8943984 2.6042611 1.9418135 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3042591996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.548649502 A.U. after 10 cycles Convg = 0.6688D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D+01 4.75D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D+00 5.94D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-02 5.40D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.07D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-08 2.53D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-11 5.78D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-15 1.08D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 59.07 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 0.001980455 0.000846294 -0.000119811 2 6 -0.000028324 -0.000512454 -0.000019250 3 6 -0.000032175 -0.000363402 0.000164234 4 6 0.000032166 -0.000363377 0.000164168 5 6 0.000028339 -0.000512490 -0.000019249 6 6 -0.001980460 0.000846311 -0.000119749 7 1 0.000176453 0.000055959 -0.000018047 8 1 -0.000159113 -0.000115977 0.000156565 9 1 0.000159119 -0.000115988 0.000156576 10 1 -0.000337224 0.000160150 -0.000193725 11 1 -0.000176451 0.000055955 -0.000018038 12 1 0.000337219 0.000160142 -0.000193717 13 1 -0.000001733 -0.000024674 0.000022362 14 1 0.000006308 -0.000045894 0.000007673 15 1 -0.000006317 -0.000045881 0.000007666 16 1 0.000001738 -0.000024674 0.000022344 ------------------------------------------------------------------- Cartesian Forces: Max 0.001980460 RMS 0.000472349 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: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29930 NET REACTION COORDINATE UP TO THIS POINT = 9.57375 # 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 1.901185 -1.114687 0.197365 2 6 0 1.425442 -0.044721 -0.449849 3 6 0 0.793109 1.151894 0.218219 4 6 0 -0.793109 1.151896 0.218215 5 6 0 -1.425442 -0.044724 -0.449845 6 6 0 -1.901184 -1.114687 0.197375 7 1 0 2.322141 -1.966014 -0.329321 8 1 0 1.453326 -0.029519 -1.540314 9 1 0 -1.453327 -0.029527 -1.540310 10 1 0 -1.881969 -1.181901 1.283216 11 1 0 -2.322139 -1.966017 -0.329306 12 1 0 1.881970 -1.181907 1.283206 13 1 0 1.147722 2.071141 -0.265473 14 1 0 1.133003 1.195767 1.259822 15 1 0 -1.133008 1.195780 1.259817 16 1 0 -1.147719 2.071140 -0.265487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337926 0.000000 3 C 2.523025 1.509321 0.000000 4 C 3.520945 2.607714 1.586218 0.000000 5 C 3.553892 2.850884 2.607714 1.509321 0.000000 6 C 3.802369 3.553894 3.520942 2.523026 1.337926 7 H 1.085983 2.123667 3.515550 4.441390 4.213105 8 H 2.097069 1.090927 2.219022 3.087821 3.078418 9 H 3.930628 3.078416 3.087823 2.219022 1.090927 10 H 3.936476 3.903288 3.706327 2.786835 2.122520 11 H 4.340347 4.213106 4.441387 3.515550 2.123667 12 H 1.088089 2.122520 2.786834 3.706331 3.903284 13 H 3.306271 2.141961 1.097599 2.201316 3.336473 14 H 2.656523 2.132442 1.096536 2.190155 3.317743 15 H 3.958963 3.317750 2.190155 1.096536 2.132443 16 H 4.433908 3.336467 2.201317 1.097599 2.141961 6 7 8 9 10 6 C 0.000000 7 H 4.340350 0.000000 8 H 3.930635 2.443636 0.000000 9 H 2.097069 4.412554 2.906653 0.000000 10 H 1.088089 4.570519 4.519347 3.079610 0.000000 11 H 1.085983 4.644280 4.412561 2.443636 1.846298 12 H 3.936471 1.846298 3.079611 4.519340 3.763939 13 H 4.433910 4.204992 2.476163 3.578194 4.707415 14 H 3.958949 3.733133 3.073222 4.003896 3.839779 15 H 2.656526 4.945740 4.003899 3.073222 2.492961 16 H 3.306273 5.323778 3.578181 2.476160 3.676939 11 12 13 14 15 11 H 0.000000 12 H 4.570510 0.000000 13 H 5.323782 3.676935 0.000000 14 H 4.945726 2.492956 1.758700 0.000000 15 H 3.733136 3.839796 2.880017 2.266010 0.000000 16 H 4.204993 4.707417 2.295441 2.880024 1.758699 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): 4.9331389 2.5695648 1.9289077 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1124068775 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.548970972 A.U. after 10 cycles Convg = 0.5594D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D+01 4.71D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D+00 5.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-02 5.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-08 2.51D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-11 5.75D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-15 1.09D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 59.17 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 0.001846154 0.000822568 -0.000131904 2 6 0.000007635 -0.000503329 0.000009838 3 6 -0.000028432 -0.000348613 0.000149240 4 6 0.000028421 -0.000348585 0.000149161 5 6 -0.000007616 -0.000503374 0.000009840 6 6 -0.001846160 0.000822589 -0.000131833 7 1 0.000167662 0.000054701 -0.000017941 8 1 -0.000137862 -0.000111389 0.000156186 9 1 0.000137869 -0.000111402 0.000156201 10 1 -0.000297472 0.000151142 -0.000191832 11 1 -0.000167660 0.000054697 -0.000017931 12 1 0.000297466 0.000151132 -0.000191822 13 1 -0.000002099 -0.000024312 0.000019201 14 1 0.000006082 -0.000040764 0.000007212 15 1 -0.000006092 -0.000040749 0.000007203 16 1 0.000002104 -0.000024313 0.000019181 ------------------------------------------------------------------- Cartesian Forces: Max 0.001846160 RMS 0.000444340 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: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29930 NET REACTION COORDINATE UP TO THIS POINT = 9.87305 # 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 1.926048 -1.106840 0.196014 2 6 0 1.424363 -0.048304 -0.450357 3 6 0 0.792694 1.147312 0.220075 4 6 0 -0.792695 1.147315 0.220070 5 6 0 -1.424363 -0.048307 -0.450352 6 6 0 -1.926047 -1.106839 0.196024 7 1 0 2.347619 -1.957129 -0.331855 8 1 0 1.431642 -0.041256 -1.541225 9 1 0 -1.431642 -0.041266 -1.541221 10 1 0 -1.928645 -1.165068 1.282528 11 1 0 -2.347617 -1.957133 -0.331839 12 1 0 1.928646 -1.165076 1.282517 13 1 0 1.147485 2.067103 -0.262802 14 1 0 1.133891 1.189602 1.261325 15 1 0 -1.133897 1.189617 1.261317 16 1 0 -1.147480 2.067100 -0.262820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337902 0.000000 3 C 2.523147 1.509298 0.000000 4 C 3.531764 2.606592 1.585389 0.000000 5 C 3.572609 2.848726 2.606592 1.509298 0.000000 6 C 3.852096 3.572612 3.531761 2.523148 1.337902 7 H 1.085983 2.123690 3.515676 4.450143 4.229125 8 H 2.097118 1.090915 2.218812 3.076124 3.057257 9 H 3.927788 3.057253 3.076126 2.218811 1.090915 10 H 4.005317 3.936079 3.725802 2.786811 2.122341 11 H 4.389287 4.229126 4.450140 3.515676 2.123690 12 H 1.088066 2.122341 2.786809 3.725807 3.936073 13 H 3.300088 2.141678 1.097753 2.200789 3.335346 14 H 2.652554 2.132284 1.096542 2.190373 3.317667 15 H 3.971380 3.317676 2.190372 1.096542 2.132285 16 H 4.441959 3.335338 2.200790 1.097753 2.141677 6 7 8 9 10 6 C 0.000000 7 H 4.389291 0.000000 8 H 3.927796 2.443801 0.000000 9 H 2.097118 4.406350 2.863284 0.000000 10 H 1.088066 4.638969 4.530791 3.079529 0.000000 11 H 1.085983 4.695237 4.406359 2.443800 1.846371 12 H 4.005311 1.846371 3.079530 4.530781 3.857291 13 H 4.441962 4.199945 2.481992 3.568118 4.722028 14 H 3.971363 3.730050 3.075378 3.993902 3.863165 15 H 2.652558 4.955923 3.993906 3.075377 2.485281 16 H 3.300091 5.330564 3.568103 2.481988 3.666774 11 12 13 14 15 11 H 0.000000 12 H 4.638957 0.000000 13 H 5.330570 3.666770 0.000000 14 H 4.955906 2.485275 1.758737 0.000000 15 H 3.730053 3.863185 2.880560 2.267788 0.000000 16 H 4.199946 4.722031 2.294965 2.880568 1.758737 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): 4.9742546 2.5349511 1.9156988 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9194161046 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.549268274 A.U. after 10 cycles Convg = 0.6553D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D+01 4.67D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.76D+00 5.86D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 5.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-05 1.09D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-08 2.49D-05. 15 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-11 5.70D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-15 1.11D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 59.27 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 0.001689924 0.000787003 -0.000146462 2 6 0.000050202 -0.000485750 0.000038016 3 6 -0.000024911 -0.000332056 0.000134564 4 6 0.000024899 -0.000332022 0.000134468 5 6 -0.000050179 -0.000485807 0.000038020 6 6 -0.001689932 0.000787029 -0.000146379 7 1 0.000157528 0.000053553 -0.000018157 8 1 -0.000113105 -0.000103911 0.000150748 9 1 0.000113113 -0.000103926 0.000150768 10 1 -0.000265643 0.000139714 -0.000181679 11 1 -0.000157527 0.000053547 -0.000018145 12 1 0.000265636 0.000139701 -0.000181665 13 1 -0.000002447 -0.000023589 0.000016321 14 1 0.000005881 -0.000034957 0.000006648 15 1 -0.000005892 -0.000034939 0.000006636 16 1 0.000002454 -0.000023590 0.000016297 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689932 RMS 0.000411559 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: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29930 NET REACTION COORDINATE UP TO THIS POINT = 10.17235 # 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 1.950973 -1.098803 0.194459 2 6 0 1.423741 -0.051972 -0.450595 3 6 0 0.792298 1.142586 0.221898 4 6 0 -0.792299 1.142589 0.221892 5 6 0 -1.423740 -0.051976 -0.450591 6 6 0 -1.950973 -1.098802 0.194471 7 1 0 2.373697 -1.947819 -0.334539 8 1 0 1.411373 -0.053100 -1.541424 9 1 0 -1.411371 -0.053113 -1.541420 10 1 0 -1.974511 -1.148099 1.281145 11 1 0 -2.373694 -1.947823 -0.334521 12 1 0 1.974510 -1.148108 1.281132 13 1 0 1.147147 2.062862 -0.260359 14 1 0 1.134751 1.183672 1.262795 15 1 0 -1.134759 1.183691 1.262785 16 1 0 -1.147141 2.062859 -0.260381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337881 0.000000 3 C 2.523313 1.509283 0.000000 4 C 3.542617 2.605772 1.584597 0.000000 5 C 3.591745 2.847481 2.605772 1.509283 0.000000 6 C 3.901946 3.591748 3.542613 2.523313 1.337881 7 H 1.085985 2.123705 3.515828 4.459122 4.245965 8 H 2.097130 1.090900 2.218609 3.065147 3.037727 9 H 3.925825 3.037723 3.065150 2.218608 1.090900 10 H 4.073419 3.968442 3.744926 2.786915 2.122202 11 H 4.438852 4.245967 4.459119 3.515829 2.123705 12 H 1.088045 2.122202 2.786913 3.744932 3.968435 13 H 3.293800 2.141312 1.097906 2.200209 3.334394 14 H 2.649010 2.132144 1.096553 2.190591 3.317890 15 H 3.984074 3.317900 2.190591 1.096553 2.132145 16 H 4.449865 3.334385 2.200209 1.097906 2.141311 6 7 8 9 10 6 C 0.000000 7 H 4.438857 0.000000 8 H 3.925837 2.443890 0.000000 9 H 2.097130 4.401501 2.822744 0.000000 10 H 1.088045 4.707111 4.542040 3.079447 0.000000 11 H 1.085985 4.747391 4.401514 2.443890 1.846424 12 H 4.073411 1.846424 3.079447 4.542026 3.949021 13 H 4.449869 4.194698 2.487617 3.558719 4.736164 14 H 3.984055 3.727292 3.077299 3.984469 3.886515 15 H 2.649014 4.966595 3.984474 3.077299 2.478460 16 H 3.293803 5.337353 3.558700 2.487612 3.656651 11 12 13 14 15 11 H 0.000000 12 H 4.707097 0.000000 13 H 5.337360 3.656645 0.000000 14 H 4.966575 2.478454 1.758729 0.000000 15 H 3.727295 3.886539 2.880973 2.269510 0.000000 16 H 4.194699 4.736167 2.294288 2.880983 1.758729 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): 5.0175961 2.5003959 1.9021369 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7223459861 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 22972053 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.549541000 A.U. after 10 cycles Convg = 0.7228D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.42D+01 4.63D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D+00 5.81D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-02 5.28D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.44D-05 1.09D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-08 2.47D-05. 15 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-11 5.64D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.85D-15 1.09D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 59.37 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 0.001536782 0.000745063 -0.000155053 2 6 0.000090063 -0.000463204 0.000060987 3 6 -0.000021022 -0.000313720 0.000122109 4 6 0.000021006 -0.000313679 0.000121992 5 6 -0.000090035 -0.000463277 0.000060993 6 6 -0.001536791 0.000745097 -0.000154955 7 1 0.000146046 0.000052311 -0.000018755 8 1 -0.000090722 -0.000096358 0.000143934 9 1 0.000090732 -0.000096378 0.000143962 10 1 -0.000237472 0.000129282 -0.000173008 11 1 -0.000146044 0.000052303 -0.000018740 12 1 0.000237464 0.000129265 -0.000172987 13 1 -0.000002768 -0.000022686 0.000013756 14 1 0.000004878 -0.000030676 0.000006027 15 1 -0.000004892 -0.000030654 0.000006012 16 1 0.000002776 -0.000022687 0.000013725 ------------------------------------------------------------------- Cartesian Forces: Max 0.001536791 RMS 0.000379058 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: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29930 NET REACTION COORDINATE UP TO THIS POINT = 10.47165 # 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 1.975927 -1.090596 0.192702 2 6 0 1.423582 -0.055706 -0.450584 3 6 0 0.791928 1.137718 0.223706 4 6 0 -0.791930 1.137722 0.223697 5 6 0 -1.423581 -0.055711 -0.450579 6 6 0 -1.975927 -1.090595 0.192716 7 1 0 2.400228 -1.938120 -0.337431 8 1 0 1.392464 -0.065041 -1.540980 9 1 0 -1.392460 -0.065058 -1.540976 10 1 0 -2.019699 -1.130992 1.279112 11 1 0 -2.400224 -1.938124 -0.337410 12 1 0 2.019696 -1.131004 1.279098 13 1 0 1.146714 2.058447 -0.258079 14 1 0 1.135562 1.177918 1.264262 15 1 0 -1.135574 1.177942 1.264249 16 1 0 -1.146707 2.058443 -0.258107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337871 0.000000 3 C 2.523529 1.509276 0.000000 4 C 3.553504 2.605268 1.583858 0.000000 5 C 3.611296 2.847164 2.605267 1.509276 0.000000 6 C 3.951854 3.611301 3.553500 2.523530 1.337871 7 H 1.085987 2.123704 3.516003 4.468281 4.263541 8 H 2.097104 1.090881 2.218420 3.054882 3.019797 9 H 3.924716 3.019791 3.054885 2.218420 1.090881 10 H 4.140887 4.000534 3.763798 2.787181 2.122125 11 H 4.488878 4.263544 4.468277 3.516004 2.123704 12 H 1.088027 2.122125 2.787179 3.763804 4.000524 13 H 3.287441 2.140878 1.098058 2.199587 3.333638 14 H 2.645867 2.132013 1.096566 2.190802 3.318394 15 H 3.996989 3.318407 2.190802 1.096566 2.132014 16 H 4.457636 3.333626 2.199588 1.098058 2.140877 6 7 8 9 10 6 C 0.000000 7 H 4.488884 0.000000 8 H 3.924732 2.443879 0.000000 9 H 2.097104 4.397881 2.784924 0.000000 10 H 1.088028 4.774978 4.553243 3.079373 0.000000 11 H 1.085987 4.800452 4.397898 2.443878 1.846457 12 H 4.140876 1.846457 3.079373 4.553225 4.039394 13 H 4.457641 4.189288 2.493076 3.550000 4.749910 14 H 3.996964 3.724848 3.079015 3.975581 3.909854 15 H 2.645872 4.977661 3.975588 3.079014 2.472463 16 H 3.287444 5.344114 3.549977 2.493071 3.646595 11 12 13 14 15 11 H 0.000000 12 H 4.774959 0.000000 13 H 5.344123 3.646588 0.000000 14 H 4.977636 2.472455 1.758686 0.000000 15 H 3.724852 3.909882 2.881252 2.271136 0.000000 16 H 4.189290 4.749914 2.293422 2.881264 1.758686 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): 5.0631034 2.4659592 1.8882510 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5205963094 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.549790516 A.U. after 10 cycles Convg = 0.6910D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.34D+01 4.59D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.41D+00 5.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 5.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-05 1.09D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-08 2.45D-05. 15 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.79D-12 5.56D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-15 1.11D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 59.47 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 0.001395186 0.000704528 -0.000159048 2 6 0.000123575 -0.000440404 0.000077772 3 6 -0.000017178 -0.000296138 0.000111626 4 6 0.000017159 -0.000296086 0.000111477 5 6 -0.000123541 -0.000440500 0.000077781 6 6 -0.001395197 0.000704574 -0.000158927 7 1 0.000134525 0.000050896 -0.000019165 8 1 -0.000072021 -0.000089590 0.000137186 9 1 0.000072032 -0.000089615 0.000137223 10 1 -0.000209181 0.000120352 -0.000165582 11 1 -0.000134523 0.000050886 -0.000019147 12 1 0.000209171 0.000120330 -0.000165553 13 1 -0.000002984 -0.000021703 0.000011763 14 1 0.000003482 -0.000027927 0.000005445 15 1 -0.000003499 -0.000027899 0.000005426 16 1 0.000002994 -0.000021705 0.000011724 ------------------------------------------------------------------- Cartesian Forces: Max 0.001395197 RMS 0.000349055 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: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29930 NET REACTION COORDINATE UP TO THIS POINT = 10.77095 # 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 2.000887 -1.082200 0.190772 2 6 0 1.423889 -0.059498 -0.450367 3 6 0 0.791583 1.132687 0.225500 4 6 0 -0.791585 1.132692 0.225489 5 6 0 -1.423888 -0.059504 -0.450362 6 6 0 -2.000887 -1.082198 0.190788 7 1 0 2.427160 -1.928044 -0.340464 8 1 0 1.374893 -0.077080 -1.539980 9 1 0 -1.374885 -0.077102 -1.539975 10 1 0 -2.064130 -1.113676 1.276503 11 1 0 -2.427156 -1.928050 -0.340439 12 1 0 2.064124 -1.113692 1.276487 13 1 0 1.146200 2.053872 -0.255880 14 1 0 1.136298 1.172219 1.265740 15 1 0 -1.136314 1.172250 1.265723 16 1 0 -1.146190 2.053868 -0.255917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337873 0.000000 3 C 2.523756 1.509275 0.000000 4 C 3.564386 2.605077 1.583168 0.000000 5 C 3.631259 2.847777 2.605076 1.509276 0.000000 6 C 4.001775 3.631266 3.564381 2.523758 1.337873 7 H 1.085989 2.123698 3.516177 4.477580 4.281832 8 H 2.097055 1.090856 2.218267 3.045333 3.003456 9 H 3.924480 3.003447 3.045337 2.218266 1.090856 10 H 4.207632 4.032326 3.782308 2.787503 2.122087 11 H 4.539296 4.281836 4.477575 3.516178 2.123698 12 H 1.088010 2.122086 2.787500 3.782316 4.032313 13 H 3.280996 2.140390 1.098208 2.198931 3.333096 14 H 2.643005 2.131867 1.096581 2.190985 3.319141 15 H 4.009999 3.319158 2.190985 1.096581 2.131869 16 H 4.465260 3.333081 2.198932 1.098208 2.140389 6 7 8 9 10 6 C 0.000000 7 H 4.539305 0.000000 8 H 3.924501 2.443803 0.000000 9 H 2.097054 4.395493 2.749778 0.000000 10 H 1.088010 4.842465 4.564426 3.079300 0.000000 11 H 1.085989 4.854316 4.395516 2.443801 1.846481 12 H 4.207618 1.846481 3.079300 4.564401 4.128255 13 H 4.465266 4.183738 2.498434 3.542008 4.763169 14 H 4.009969 3.722613 3.080542 3.967226 3.932960 15 H 2.643011 4.988989 3.967235 3.080542 2.467067 16 H 3.281000 5.350850 3.541979 2.498427 3.636517 11 12 13 14 15 11 H 0.000000 12 H 4.842440 0.000000 13 H 5.350862 3.636509 0.000000 14 H 4.988956 2.467057 1.758618 0.000000 15 H 3.722619 3.932996 2.881389 2.272612 0.000000 16 H 4.183740 4.763173 2.292390 2.881405 1.758618 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): 5.1108829 2.4316923 1.8741020 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3149077211 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913878. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.550018309 A.U. after 10 cycles Convg = 0.5477D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D+01 4.54D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D+00 5.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-02 5.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-05 1.09D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-08 2.43D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.47D-12 5.48D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-15 1.11D-08. Inverted reduced A of dimension 257 with in-core refinement. Isotropic polarizability for W= 0.000000 59.56 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 0.001259066 0.000666225 -0.000160081 2 6 0.000151119 -0.000418418 0.000090225 3 6 -0.000013831 -0.000279786 0.000101636 4 6 0.000013805 -0.000279718 0.000101441 5 6 -0.000151075 -0.000418546 0.000090237 6 6 -0.001259079 0.000666289 -0.000159926 7 1 0.000123344 0.000049285 -0.000019023 8 1 -0.000056011 -0.000083197 0.000129966 9 1 0.000056024 -0.000083231 0.000130019 10 1 -0.000183011 0.000112397 -0.000157890 11 1 -0.000123343 0.000049271 -0.000019001 12 1 0.000183000 0.000112369 -0.000157849 13 1 -0.000003101 -0.000020683 0.000010267 14 1 0.000002128 -0.000025805 0.000004894 15 1 -0.000002151 -0.000025767 0.000004868 16 1 0.000003114 -0.000020686 0.000010217 ------------------------------------------------------------------- Cartesian Forces: Max 0.001259079 RMS 0.000320603 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: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29930 NET REACTION COORDINATE UP TO THIS POINT = 11.07025 # 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 2.025820 -1.073596 0.188708 2 6 0 1.424636 -0.063350 -0.449982 3 6 0 0.791259 1.127480 0.227272 4 6 0 -0.791262 1.127486 0.227257 5 6 0 -1.424632 -0.063359 -0.449977 6 6 0 -2.025820 -1.073594 0.188727 7 1 0 2.454432 -1.917608 -0.343562 8 1 0 1.358576 -0.089254 -1.538498 9 1 0 -1.358563 -0.089284 -1.538492 10 1 0 -2.107793 -1.096054 1.273396 11 1 0 -2.454426 -1.917616 -0.343531 12 1 0 2.107783 -1.096076 1.273377 13 1 0 1.145612 2.049143 -0.253726 14 1 0 1.136944 1.166500 1.267225 15 1 0 -1.136966 1.166541 1.267201 16 1 0 -1.145599 2.049137 -0.253777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337888 0.000000 3 C 2.523958 1.509277 0.000000 4 C 3.575220 2.605177 1.582521 0.000000 5 C 3.651591 2.849268 2.605176 1.509277 0.000000 6 C 4.051640 3.651601 3.575213 2.523960 1.337888 7 H 1.085991 2.123694 3.516327 4.486977 4.300779 8 H 2.096994 1.090826 2.218160 3.036469 2.988611 9 H 3.925065 2.988598 3.036474 2.218159 1.090826 10 H 4.273618 4.063811 3.800393 2.787794 2.122070 11 H 4.590016 4.300785 4.486970 3.516328 2.123694 12 H 1.087994 2.122070 2.787790 3.800402 4.063793 13 H 3.274448 2.139859 1.098357 2.198244 3.332767 14 H 2.640328 2.131689 1.096595 2.191126 3.320092 15 H 4.023006 3.320114 2.191126 1.096596 2.131691 16 H 4.472712 3.332747 2.198245 1.098357 2.139858 6 7 8 9 10 6 C 0.000000 7 H 4.590027 0.000000 8 H 3.925094 2.443697 0.000000 9 H 2.096994 4.394264 2.717138 0.000000 10 H 1.087994 4.909521 4.575599 3.079228 0.000000 11 H 1.085991 4.908857 4.394296 2.443695 1.846503 12 H 4.273599 1.846503 3.079228 4.575564 4.215576 13 H 4.472721 4.178061 2.503743 3.534740 4.775878 14 H 4.022966 3.720502 3.081902 3.959368 3.955694 15 H 2.640336 5.000468 3.959381 3.081901 2.462089 16 H 3.274453 5.357550 3.534701 2.503735 3.626334 11 12 13 14 15 11 H 0.000000 12 H 4.909488 0.000000 13 H 5.357566 3.626323 0.000000 14 H 5.000425 2.462076 1.758529 0.000000 15 H 3.720509 3.955739 2.881384 2.273911 0.000000 16 H 4.178063 4.775883 2.291212 2.881405 1.758529 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): 5.1610388 2.3976796 1.8597650 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1066141610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913878. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.550225311 A.U. after 10 cycles Convg = 0.3630D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D+01 4.50D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D+00 5.67D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 5.14D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-08 2.42D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.17D-12 5.39D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-15 1.10D-08. Inverted reduced A of dimension 257 with in-core refinement. Isotropic polarizability for W= 0.000000 59.66 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 0.001125371 0.000628917 -0.000158779 2 6 0.000171742 -0.000397585 0.000099919 3 6 -0.000010951 -0.000262940 0.000091508 4 6 0.000010916 -0.000262845 0.000091241 5 6 -0.000171686 -0.000397760 0.000099937 6 6 -0.001125385 0.000629007 -0.000158574 7 1 0.000112318 0.000047315 -0.000018386 8 1 -0.000042302 -0.000077117 0.000122999 9 1 0.000042318 -0.000077163 0.000123075 10 1 -0.000157226 0.000104235 -0.000150604 11 1 -0.000112317 0.000047294 -0.000018356 12 1 0.000157213 0.000104197 -0.000150544 13 1 -0.000003130 -0.000019572 0.000009008 14 1 0.000001297 -0.000023229 0.000004326 15 1 -0.000001328 -0.000023176 0.000004291 16 1 0.000003148 -0.000019577 0.000008939 ------------------------------------------------------------------- Cartesian Forces: Max 0.001125385 RMS 0.000292959 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: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29930 NET REACTION COORDINATE UP TO THIS POINT = 11.36956 # 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 2.050706 -1.064772 0.186537 2 6 0 1.425789 -0.067274 -0.449448 3 6 0 0.790951 1.122093 0.229010 4 6 0 -0.790954 1.122102 0.228987 5 6 0 -1.425784 -0.067286 -0.449443 6 6 0 -2.050708 -1.064768 0.186560 7 1 0 2.482032 -1.906806 -0.346675 8 1 0 1.343446 -0.101584 -1.536587 9 1 0 -1.343425 -0.101626 -1.536579 10 1 0 -2.150619 -1.078102 1.269858 11 1 0 -2.482024 -1.906817 -0.346636 12 1 0 2.150602 -1.078134 1.269835 13 1 0 1.144956 2.044250 -0.251633 14 1 0 1.137508 1.160759 1.268701 15 1 0 -1.137540 1.160816 1.268667 16 1 0 -1.144937 2.044241 -0.251705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337909 0.000000 3 C 2.524117 1.509278 0.000000 4 C 3.585981 2.605541 1.581905 0.000000 5 C 3.672252 2.851573 2.605539 1.509278 0.000000 6 C 4.101414 3.672266 3.585972 2.524120 1.337909 7 H 1.085991 2.123697 3.516447 4.496455 4.320349 8 H 2.096928 1.090792 2.218100 3.028254 2.975179 9 H 3.926437 2.975161 3.028260 2.218099 1.090793 10 H 4.338767 4.094934 3.817992 2.788010 2.122058 11 H 4.641008 4.320358 4.496446 3.516448 2.123696 12 H 1.087977 2.122057 2.788004 3.818004 4.094907 13 H 3.267781 2.139283 1.098503 2.197521 3.332629 14 H 2.637802 2.131480 1.096610 2.191225 3.321231 15 H 4.035983 3.321262 2.191224 1.096610 2.131483 16 H 4.479973 3.332601 2.197522 1.098503 2.139281 6 7 8 9 10 6 C 0.000000 7 H 4.641023 0.000000 8 H 3.926479 2.443582 0.000000 9 H 2.096927 4.394163 2.686871 0.000000 10 H 1.087977 4.976081 4.586743 3.079149 0.000000 11 H 1.085991 4.964056 4.394208 2.443580 1.846523 12 H 4.338740 1.846523 3.079149 4.586693 4.301221 13 H 4.479986 4.172247 2.509005 3.528160 4.787988 14 H 4.035929 3.718486 3.083109 3.951992 3.977975 15 H 2.637813 5.012079 3.952011 3.083108 2.457455 16 H 3.267788 5.364205 3.528106 2.508994 3.616017 11 12 13 14 15 11 H 0.000000 12 H 4.976034 0.000000 13 H 5.364227 3.616002 0.000000 14 H 5.012020 2.457438 1.758416 0.000000 15 H 3.718496 3.978036 2.881242 2.275048 0.000000 16 H 4.172250 4.787994 2.289892 2.881272 1.758416 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): 5.2136501 2.3639915 1.8452949 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8967435119 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4913878. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.550411405 A.U. after 10 cycles Convg = 0.4063D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D+01 4.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D+00 5.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-02 5.08D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-05 1.07D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-08 2.40D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-12 5.30D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-15 1.09D-08. Inverted reduced A of dimension 257 with in-core refinement. Isotropic polarizability for W= 0.000000 59.76 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 0.000988695 0.000589323 -0.000156927 2 6 0.000186214 -0.000376529 0.000107772 3 6 -0.000008316 -0.000243619 0.000081212 4 6 0.000008266 -0.000243481 0.000080832 5 6 -0.000186139 -0.000376784 0.000107799 6 6 -0.000988711 0.000589454 -0.000156638 7 1 0.000100852 0.000044956 -0.000017448 8 1 -0.000030087 -0.000070785 0.000116074 9 1 0.000030106 -0.000070850 0.000116187 10 1 -0.000130470 0.000094919 -0.000142158 11 1 -0.000100850 0.000044925 -0.000017406 12 1 0.000130458 0.000094866 -0.000142061 13 1 -0.000003083 -0.000018271 0.000007779 14 1 0.000000970 -0.000019961 0.000003678 15 1 -0.000001014 -0.000019885 0.000003626 16 1 0.000003109 -0.000018278 0.000007680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988711 RMS 0.000264774 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: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29931 NET REACTION COORDINATE UP TO THIS POINT = 11.66887 # 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 2.075545 -1.055725 0.184267 2 6 0 1.427337 -0.071267 -0.448774 3 6 0 0.790654 1.116523 0.230715 4 6 0 -0.790659 1.116536 0.230681 5 6 0 -1.427329 -0.071285 -0.448767 6 6 0 -2.075548 -1.055719 0.184298 7 1 0 2.509999 -1.895603 -0.349805 8 1 0 1.329503 -0.114034 -1.534291 9 1 0 -1.329470 -0.114097 -1.534280 10 1 0 -2.192492 -1.059883 1.265944 11 1 0 -2.509988 -1.895619 -0.349751 12 1 0 2.192464 -1.059930 1.265915 13 1 0 1.144227 2.039182 -0.249613 14 1 0 1.138003 1.155013 1.270163 15 1 0 -1.138051 1.155097 1.270112 16 1 0 -1.144198 2.039169 -0.249720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337935 0.000000 3 C 2.524235 1.509277 0.000000 4 C 3.596665 2.606155 1.581313 0.000000 5 C 3.693234 2.854667 2.606153 1.509277 0.000000 6 C 4.151092 3.693255 3.596652 2.524239 1.337935 7 H 1.085991 2.123712 3.516540 4.506028 4.340562 8 H 2.096855 1.090756 2.218079 3.020681 2.963159 9 H 3.928638 2.963131 3.020689 2.218077 1.090756 10 H 4.402974 4.125625 3.835049 2.788136 2.122036 11 H 4.692303 4.340575 4.506016 3.516542 2.123711 12 H 1.087957 2.122035 2.788128 3.835067 4.125585 13 H 3.260990 2.138647 1.098648 2.196757 3.332661 14 H 2.635435 2.131249 1.096625 2.191288 3.322568 15 H 4.048950 3.322613 2.191288 1.096625 2.131253 16 H 4.487032 3.332620 2.196758 1.098648 2.138644 6 7 8 9 10 6 C 0.000000 7 H 4.692325 0.000000 8 H 3.928701 2.443474 0.000000 9 H 2.096854 4.395255 2.658973 0.000000 10 H 1.087958 5.042072 4.597869 3.079054 0.000000 11 H 1.085991 5.019987 4.395323 2.443471 1.846545 12 H 4.402935 1.846545 3.079054 4.597794 4.384955 13 H 4.487052 4.166281 2.514173 3.522238 4.799459 14 H 4.048871 3.716575 3.084172 3.945120 3.999748 15 H 2.635451 5.023860 3.945149 3.084172 2.453161 16 H 3.261000 5.370810 3.522159 2.514156 3.605590 11 12 13 14 15 11 H 0.000000 12 H 5.042004 0.000000 13 H 5.370844 3.605568 0.000000 14 H 5.023775 2.453136 1.758269 0.000000 15 H 3.716589 3.999837 2.880966 2.276055 0.000000 16 H 4.166286 4.799466 2.288425 2.881010 1.758269 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): 5.2687737 2.3306599 1.8307175 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6855538205 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4914170. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.550575777 A.U. after 10 cycles Convg = 0.5110D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.99D+01 4.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D+00 5.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-02 5.03D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-05 1.07D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-08 2.39D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.58D-12 5.21D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-15 1.10D-08. Inverted reduced A of dimension 257 with in-core refinement. Isotropic polarizability for W= 0.000000 59.85 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 0.000844527 0.000544284 -0.000154835 2 6 0.000195673 -0.000353266 0.000113407 3 6 -0.000005846 -0.000221057 0.000071573 4 6 0.000005771 -0.000220847 0.000071002 5 6 -0.000195571 -0.000353652 0.000113450 6 6 -0.000844538 0.000544484 -0.000154412 7 1 0.000088239 0.000042243 -0.000016409 8 1 -0.000018971 -0.000063731 0.000108566 9 1 0.000018994 -0.000063829 0.000108746 10 1 -0.000106890 0.000085134 -0.000131971 11 1 -0.000088238 0.000042192 -0.000016347 12 1 0.000106876 0.000085050 -0.000131818 13 1 -0.000002970 -0.000016696 0.000006607 14 1 0.000000572 -0.000016859 0.000003031 15 1 -0.000000636 -0.000016744 0.000002951 16 1 0.000003010 -0.000016707 0.000006459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000844538 RMS 0.000235076 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: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29931 NET REACTION COORDINATE UP TO THIS POINT = 11.96817 # 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 2.100304 -1.046471 0.181864 2 6 0 1.429222 -0.075325 -0.447957 3 6 0 0.790369 1.110782 0.232424 4 6 0 -0.790377 1.110802 0.232370 5 6 0 -1.429208 -0.075353 -0.447948 6 6 0 -2.100310 -1.046462 0.181909 7 1 0 2.538218 -1.884015 -0.353046 8 1 0 1.316572 -0.126598 -1.531632 9 1 0 -1.316518 -0.126698 -1.531616 10 1 0 -2.233567 -1.041413 1.261648 11 1 0 -2.538200 -1.884040 -0.352966 12 1 0 2.233520 -1.041487 1.261608 13 1 0 1.143432 2.033951 -0.247623 14 1 0 1.138440 1.149256 1.271647 15 1 0 -1.138517 1.149388 1.271565 16 1 0 -1.143387 2.033931 -0.247793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337965 0.000000 3 C 2.524327 1.509272 0.000000 4 C 3.607272 2.606983 1.580745 0.000000 5 C 3.714457 2.858430 2.606980 1.509272 0.000000 6 C 4.200614 3.714490 3.607253 2.524333 1.337965 7 H 1.085992 2.123733 3.516613 4.515660 4.361277 8 H 2.096776 1.090720 2.218084 3.013652 2.952339 9 H 3.931497 2.952295 3.013663 2.218080 1.090720 10 H 4.466363 4.155972 3.851679 2.788233 2.122024 11 H 4.743763 4.361298 4.515641 3.516616 2.123731 12 H 1.087943 2.122022 2.788220 3.851705 4.155908 13 H 3.254084 2.137956 1.098790 2.195954 3.332832 14 H 2.633253 2.131007 1.096639 2.191326 3.324078 15 H 4.061922 3.324149 2.191325 1.096639 2.131013 16 H 4.493886 3.332768 2.195956 1.098790 2.137951 6 7 8 9 10 6 C 0.000000 7 H 4.743798 0.000000 8 H 3.931597 2.443358 0.000000 9 H 2.096774 4.397293 2.633090 0.000000 10 H 1.087943 5.107559 4.608990 3.078962 0.000000 11 H 1.085992 5.076419 4.397400 2.443353 1.846565 12 H 4.466302 1.846565 3.078962 4.608873 4.467087 13 H 4.493918 4.160168 2.519252 3.516873 4.810394 14 H 4.061798 3.714800 3.085111 3.938675 4.021140 15 H 2.633277 5.035800 3.938721 3.085110 2.449253 16 H 3.254100 5.377323 3.516750 2.519225 3.595087 11 12 13 14 15 11 H 0.000000 12 H 5.107451 0.000000 13 H 5.377376 3.595051 0.000000 14 H 5.035667 2.449215 1.758093 0.000000 15 H 3.714822 4.021277 2.880569 2.276958 0.000000 16 H 4.160176 4.810404 2.286819 2.880639 1.758093 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): 5.3263746 2.2977811 1.8160791 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4737228836 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4914170. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.550718346 A.U. after 10 cycles Convg = 0.5932D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D+01 4.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.57D+00 5.53D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-02 4.97D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-08 2.37D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.30D-12 5.11D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.97D-15 1.10D-08. Inverted reduced A of dimension 257 with in-core refinement. Isotropic polarizability for W= 0.000000 59.94 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 0.000700826 0.000496459 -0.000150974 2 6 0.000199885 -0.000328813 0.000115494 3 6 -0.000003590 -0.000196225 0.000064123 4 6 0.000003469 -0.000195879 0.000063202 5 6 -0.000199734 -0.000329450 0.000115564 6 6 -0.000700831 0.000496799 -0.000150300 7 1 0.000074869 0.000039065 -0.000015550 8 1 -0.000009559 -0.000056755 0.000102264 9 1 0.000009587 -0.000056913 0.000102581 10 1 -0.000087750 0.000075896 -0.000123728 11 1 -0.000074872 0.000038977 -0.000015455 12 1 0.000087738 0.000075760 -0.000123449 13 1 -0.000002785 -0.000014921 0.000005719 14 1 -0.000000112 -0.000014625 0.000002581 15 1 0.000000010 -0.000014438 0.000002448 16 1 0.000002850 -0.000014939 0.000005479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000700831 RMS 0.000205647 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: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29931 NET REACTION COORDINATE UP TO THIS POINT = 12.26749 # 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 2.124937 -1.037033 0.179250 2 6 0 1.431343 -0.079438 -0.446994 3 6 0 0.790095 1.104890 0.234219 4 6 0 -0.790109 1.104925 0.234124 5 6 0 -1.431317 -0.079487 -0.446980 6 6 0 -2.124948 -1.037017 0.179322 7 1 0 2.566461 -1.872098 -0.356567 8 1 0 1.304326 -0.139300 -1.528605 9 1 0 -1.304229 -0.139473 -1.528577 10 1 0 -2.274165 -1.022661 1.256883 11 1 0 -2.566430 -1.872142 -0.356437 12 1 0 2.274080 -1.022790 1.256822 13 1 0 1.142594 2.028592 -0.245540 14 1 0 1.138823 1.143421 1.273233 15 1 0 -1.138958 1.143650 1.273090 16 1 0 -1.142515 2.028558 -0.245835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337999 0.000000 3 C 2.524412 1.509265 0.000000 4 C 3.617802 2.607966 1.580205 0.000000 5 C 3.735774 2.862660 2.607960 1.509265 0.000000 6 C 4.249885 3.735831 3.617769 2.524423 1.337999 7 H 1.085992 2.123747 3.516669 4.525279 4.382222 8 H 2.096686 1.090687 2.218105 3.006986 2.942318 9 H 3.934649 2.942241 3.007005 2.218098 1.090688 10 H 4.529195 4.186127 3.868076 2.788383 2.122056 11 H 4.795132 4.382257 4.525246 3.516675 2.123745 12 H 1.087938 2.122053 2.788360 3.868118 4.186017 13 H 3.247075 2.137229 1.098931 2.195127 3.333106 14 H 2.631273 2.130758 1.096652 2.191348 3.325696 15 H 4.074908 3.325819 2.191347 1.096652 2.130770 16 H 4.500532 3.332995 2.195130 1.098931 2.137222 6 7 8 9 10 6 C 0.000000 7 H 4.795191 0.000000 8 H 3.934823 2.443204 0.000000 9 H 2.096684 4.399755 2.608555 0.000000 10 H 1.087939 5.172662 4.620051 3.078893 0.000000 11 H 1.085992 5.132891 4.399940 2.443196 1.846575 12 H 4.529090 1.846574 3.078893 4.619848 4.548246 13 H 4.500588 4.153927 2.524315 3.511927 4.820961 14 H 4.074696 3.713187 3.085945 3.932487 4.042359 15 H 2.631314 5.047836 3.932568 3.085945 2.445785 16 H 3.247103 5.383668 3.511714 2.524269 3.584513 11 12 13 14 15 11 H 0.000000 12 H 5.172479 0.000000 13 H 5.383761 3.584450 0.000000 14 H 5.047607 2.445721 1.757900 0.000000 15 H 3.713224 4.042592 2.880076 2.277780 0.000000 16 H 4.153941 4.820978 2.285109 2.880197 1.757899 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): 5.3863824 2.2655002 1.8014486 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2626651410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4914184. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.550840270 A.U. after 10 cycles Convg = 0.6831D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D+01 4.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D+00 5.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-02 4.90D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-05 1.04D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-08 2.36D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-12 5.01D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-15 1.10D-08. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 60.03 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 0.000567570 0.000450585 -0.000145638 2 6 0.000199671 -0.000305627 0.000114770 3 6 -0.000001615 -0.000171393 0.000059619 4 6 0.000001406 -0.000170772 0.000057992 5 6 -0.000199430 -0.000306787 0.000114890 6 6 -0.000567553 0.000451221 -0.000144454 7 1 0.000061907 0.000035478 -0.000015048 8 1 -0.000001861 -0.000050524 0.000098454 9 1 0.000001890 -0.000050805 0.000099076 10 1 -0.000070113 0.000067504 -0.000120057 11 1 -0.000061922 0.000035307 -0.000014883 12 1 0.000070116 0.000067262 -0.000119497 13 1 -0.000002542 -0.000013084 0.000005297 14 1 -0.000000621 -0.000012790 0.000002425 15 1 0.000000441 -0.000012458 0.000002184 16 1 0.000002656 -0.000013116 0.000004870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567570 RMS 0.000178861 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: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29931 NET REACTION COORDINATE UP TO THIS POINT = 12.56680 # 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 2.149408 -1.027432 0.176317 2 6 0 1.433622 -0.083578 -0.445885 3 6 0 0.789833 1.098848 0.236217 4 6 0 -0.789860 1.098915 0.236030 5 6 0 -1.433571 -0.083673 -0.445863 6 6 0 -2.149430 -1.027401 0.176447 7 1 0 2.594564 -1.859877 -0.360572 8 1 0 1.292527 -0.152085 -1.525204 9 1 0 -1.292333 -0.152422 -1.525148 10 1 0 -2.314484 -1.003633 1.251533 11 1 0 -2.594503 -1.859963 -0.360330 12 1 0 2.314313 -1.003885 1.251428 13 1 0 1.141737 2.023142 -0.243153 14 1 0 1.139146 1.137388 1.275045 15 1 0 -1.139410 1.137833 1.274765 16 1 0 -1.141582 2.023076 -0.243730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338038 0.000000 3 C 2.524499 1.509257 0.000000 4 C 3.628252 2.609055 1.579692 0.000000 5 C 3.757063 2.867193 2.609044 1.509257 0.000000 6 C 4.298838 3.757174 3.628191 2.524520 1.338038 7 H 1.085992 2.123748 3.516712 4.534833 4.403186 8 H 2.096580 1.090655 2.218138 3.000547 2.932791 9 H 3.937792 2.932640 3.000582 2.218124 1.090657 10 H 4.591621 4.216162 3.884336 2.788626 2.122142 11 H 4.846214 4.403255 4.534771 3.516723 2.123743 12 H 1.087940 2.122135 2.788580 3.884417 4.215949 13 H 3.239963 2.136485 1.099069 2.194283 3.333462 14 H 2.629501 2.130510 1.096663 2.191368 3.327368 15 H 4.087944 3.327608 2.191364 1.096663 2.130532 16 H 4.506956 3.333246 2.194290 1.099069 2.136470 6 7 8 9 10 6 C 0.000000 7 H 4.846327 0.000000 8 H 3.938128 2.442995 0.000000 9 H 2.096576 4.402228 2.584859 0.000000 10 H 1.087942 5.237441 4.630974 3.078849 0.000000 11 H 1.085992 5.189067 4.402587 2.442978 1.846568 12 H 4.591421 1.846566 3.078847 4.630579 4.628797 13 H 4.507068 4.147570 2.529429 3.507319 4.831244 14 H 4.087537 3.711749 3.086690 3.926421 4.063505 15 H 2.629578 5.059956 3.926580 3.086690 2.442788 16 H 3.240018 5.389784 3.506906 2.529338 3.573860 11 12 13 14 15 11 H 0.000000 12 H 5.237090 0.000000 13 H 5.389965 3.573738 0.000000 14 H 5.059515 2.442668 1.757695 0.000000 15 H 3.711820 4.063952 2.879492 2.278556 0.000000 16 H 4.147598 4.831274 2.283319 2.879729 1.757694 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): 5.4487761 2.2339236 1.7868810 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0536800101 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4914184. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.550943188 A.U. after 10 cycles Convg = 0.7793D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.72D+01 4.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.24D+00 5.45D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-02 4.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-08 2.34D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.74D-12 4.88D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-15 1.10D-08. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 60.12 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 0.000446971 0.000407664 -0.000140369 2 6 0.000196866 -0.000283846 0.000112259 3 6 0.000000043 -0.000148016 0.000057739 4 6 -0.000000445 -0.000146767 0.000054509 5 6 -0.000196437 -0.000286224 0.000112482 6 6 -0.000446886 0.000409001 -0.000138018 7 1 0.000049931 0.000031796 -0.000014819 8 1 0.000004702 -0.000044832 0.000096025 9 1 -0.000004692 -0.000045396 0.000097407 10 1 -0.000051677 0.000059775 -0.000119272 11 1 -0.000049985 0.000031420 -0.000014503 12 1 0.000051737 0.000059294 -0.000117998 13 1 -0.000002260 -0.000011269 0.000005364 14 1 -0.000000765 -0.000010966 0.000002581 15 1 0.000000414 -0.000010308 0.000002100 16 1 0.000002485 -0.000011326 0.000004512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446971 RMS 0.000155318 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: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29931 NET REACTION COORDINATE UP TO THIS POINT = 12.86612 # 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 2.173693 -1.017690 0.172933 2 6 0 1.436051 -0.087678 -0.444656 3 6 0 0.789572 1.092615 0.238583 4 6 0 -0.789633 1.092769 0.238157 5 6 0 -1.435933 -0.087895 -0.444608 6 6 0 -2.173744 -1.017620 0.173211 7 1 0 2.622509 -1.847306 -0.365288 8 1 0 1.281175 -0.164728 -1.521470 9 1 0 -1.280728 -0.165495 -1.521339 10 1 0 -2.354512 -0.984372 1.245520 11 1 0 -2.622369 -1.847502 -0.364758 12 1 0 2.354120 -0.984945 1.245309 13 1 0 1.140902 2.017645 -0.240099 14 1 0 1.139353 1.130906 1.277274 15 1 0 -1.139955 1.131920 1.276634 16 1 0 -1.140549 2.017494 -0.241416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338078 0.000000 3 C 2.524576 1.509252 0.000000 4 C 3.638625 2.610241 1.579205 0.000000 5 C 3.778264 2.871984 2.610216 1.509252 0.000000 6 C 4.347437 3.778514 3.638489 2.524623 1.338079 7 H 1.085993 2.123740 3.516739 4.544326 4.424113 8 H 2.096458 1.090620 2.218191 2.994300 2.923732 9 H 3.940789 2.923387 2.994379 2.218159 1.090624 10 H 4.653622 4.246071 3.900392 2.788931 2.122260 11 H 4.896929 4.424266 4.544188 3.516763 2.123728 12 H 1.087941 2.122244 2.788828 3.900568 4.245589 13 H 3.232725 2.135730 1.099205 2.193420 3.333948 14 H 2.627906 2.130263 1.096673 2.191393 3.329032 15 H 4.101127 3.329575 2.191385 1.096673 2.130311 16 H 4.513117 3.333456 2.193437 1.099204 2.135697 6 7 8 9 10 6 C 0.000000 7 H 4.897184 0.000000 8 H 3.941552 2.442745 0.000000 9 H 2.096449 4.404566 2.561903 0.000000 10 H 1.087946 5.301896 4.641796 3.078811 0.000000 11 H 1.085992 5.244878 4.405379 2.442709 1.846547 12 H 4.653173 1.846543 3.078804 4.640901 4.708632 13 H 4.513374 4.141096 2.534629 3.503137 4.841187 14 H 4.100211 3.710459 3.087353 3.920418 4.084422 15 H 2.628076 5.072261 3.920785 3.087354 2.440248 16 H 3.232851 5.395612 3.502197 2.534422 3.563128 11 12 13 14 15 11 H 0.000000 12 H 5.301110 0.000000 13 H 5.396028 3.562847 0.000000 14 H 5.071265 2.439980 1.757478 0.000000 15 H 3.710617 4.085421 2.878767 2.279309 0.000000 16 H 4.141159 4.841250 2.281452 2.879307 1.757474 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): 5.5136109 2.2030805 1.7724046 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.8473350159 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4914184. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.551028308 A.U. after 10 cycles Convg = 0.9301D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D+01 4.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D+00 5.41D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-02 4.77D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-05 9.99D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-08 2.32D-05. 15 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-12 4.71D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-15 1.08D-08. Inverted reduced A of dimension 257 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 0.000334533 0.000365011 -0.000136206 2 6 0.000192892 -0.000261187 0.000108075 3 6 0.000001534 -0.000125903 0.000057845 4 6 -0.000002401 -0.000122986 0.000050371 5 6 -0.000192033 -0.000266933 0.000108542 6 6 -0.000334207 0.000368323 -0.000130739 7 1 0.000038606 0.000028417 -0.000014628 8 1 0.000010570 -0.000038983 0.000092421 9 1 -0.000010676 -0.000040307 0.000096015 10 1 -0.000032558 0.000052274 -0.000118120 11 1 -0.000038802 0.000027447 -0.000013925 12 1 0.000032842 0.000051148 -0.000114728 13 1 -0.000001904 -0.000009489 0.000006002 14 1 -0.000000885 -0.000009385 0.000003085 15 1 0.000000080 -0.000007874 0.000001994 16 1 0.000002408 -0.000009572 0.000003997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368323 RMS 0.000134097 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: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29931 NET REACTION COORDINATE UP TO THIS POINT = 13.16543 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.197745 -1.007858 0.168874 2 6 0 1.438713 -0.091567 -0.443368 3 6 0 0.789282 1.086073 0.241655 4 6 0 -0.789457 1.086515 0.240434 5 6 0 -1.438373 -0.092193 -0.443232 6 6 0 -2.197897 -1.007661 0.169634 7 1 0 2.650401 -1.834227 -0.371129 8 1 0 1.270597 -0.176610 -1.517547 9 1 0 -1.269303 -0.178817 -1.517148 10 1 0 -2.394238 -0.964790 1.238863 11 1 0 -2.649999 -1.834797 -0.369652 12 1 0 2.393099 -0.966436 1.238323 13 1 0 1.140255 2.012203 -0.235472 14 1 0 1.139156 1.123297 1.280364 15 1 0 -1.140882 1.126209 1.278529 16 1 0 -1.139243 2.011768 -0.239251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338118 0.000000 3 C 2.524602 1.509256 0.000000 4 C 3.648958 2.611552 1.578740 0.000000 5 C 3.799273 2.877087 2.611480 1.509252 0.000000 6 C 4.395642 3.799991 3.648581 2.524735 1.338119 7 H 1.085995 2.123739 3.516734 4.553830 4.444992 8 H 2.096329 1.090576 2.218293 2.988277 2.915441 9 H 3.943400 2.914442 2.988496 2.218200 1.090589 10 H 4.715193 4.275972 3.916026 2.789271 2.122392 11 H 4.947168 4.445431 4.553442 3.516800 2.123705 12 H 1.087934 2.122341 2.788973 3.916510 4.274589 13 H 3.225299 2.134982 1.099340 2.192527 3.334812 14 H 2.626375 2.129996 1.096684 2.191428 3.330444 15 H 4.114852 3.331999 2.191404 1.096684 2.130132 16 H 4.518872 3.333398 2.192576 1.099337 2.134886 6 7 8 9 10 6 C 0.000000 7 H 4.947891 0.000000 8 H 3.945589 2.442504 0.000000 9 H 2.096307 4.406565 2.539901 0.000000 10 H 1.087951 5.366226 4.652960 3.078771 0.000000 11 H 1.085993 5.300401 4.408891 2.442404 1.846522 12 H 4.713920 1.846511 3.078742 4.650393 4.787338 13 H 4.519618 4.134485 2.540002 3.499891 4.850648 14 H 4.112253 3.709210 3.087935 3.914365 4.104474 15 H 2.626847 5.085212 3.915432 3.087944 2.438185 16 H 3.225661 5.400970 3.497194 2.539410 3.552426 11 12 13 14 15 11 H 0.000000 12 H 5.363998 0.000000 13 H 5.402170 3.551616 0.000000 14 H 5.082379 2.437443 1.757246 0.000000 15 H 3.709648 4.107286 2.877633 2.280041 0.000000 16 H 4.134665 4.850811 2.279501 2.879186 1.757235 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): 5.5809434 2.1729592 1.7580344 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6435165322 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4914184. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.551096106 A.U. after 11 cycles Convg = 0.4163D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D+01 4.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D+00 5.37D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-02 4.69D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-05 9.76D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-08 2.29D-05. 15 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.19D-12 4.48D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-15 1.05D-08. Inverted reduced A of dimension 257 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 0.000225270 0.000317590 -0.000135063 2 6 0.000187620 -0.000232685 0.000102091 3 6 0.000002837 -0.000105097 0.000062004 4 6 -0.000004973 -0.000096528 0.000040301 5 6 -0.000185651 -0.000250429 0.000103317 6 6 -0.000223870 0.000328040 -0.000119033 7 1 0.000027085 0.000026067 -0.000014435 8 1 0.000015589 -0.000031894 0.000083936 9 1 -0.000016354 -0.000035826 0.000095674 10 1 -0.000013757 0.000045165 -0.000116547 11 1 -0.000027916 0.000022882 -0.000012527 12 1 0.000015108 0.000041806 -0.000105190 13 1 -0.000001359 -0.000008025 0.000008184 14 1 -0.000001653 -0.000008745 0.000004040 15 1 -0.000000691 -0.000004381 0.000001085 16 1 0.000002715 -0.000007942 0.000002163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328040 RMS 0.000114246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 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 = 0.29928 NET REACTION COORDINATE UP TO THIS POINT = 13.46471 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.221138 -0.998269 0.163285 2 6 0 1.441980 -0.094441 -0.442227 3 6 0 0.788783 1.078772 0.246859 4 6 0 -0.789512 1.080614 0.241748 5 6 0 -1.440535 -0.097095 -0.441648 6 6 0 -2.221797 -0.997451 0.166351 7 1 0 2.678419 -1.820071 -0.379801 8 1 0 1.262400 -0.184924 -1.514035 9 1 0 -1.256917 -0.194252 -1.512249 10 1 0 -2.434295 -0.943618 1.232014 11 1 0 -2.676748 -1.822499 -0.373730 12 1 0 2.429454 -0.950556 1.229981 13 1 0 1.140843 2.007368 -0.224980 14 1 0 1.136750 1.111331 1.286390 15 1 0 -1.143967 1.123535 1.278707 16 1 0 -1.136615 2.005533 -0.240828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338147 0.000000 3 C 2.524426 1.509282 0.000000 4 C 3.659498 2.613069 1.578305 0.000000 5 C 3.819151 2.882516 2.612769 1.509258 0.000000 6 C 4.442936 3.822179 3.657974 2.524971 1.338160 7 H 1.086005 2.123789 3.516635 4.563644 4.465228 8 H 2.096213 1.090509 2.218555 2.982399 2.909225 9 H 3.943441 2.904987 2.983276 2.218165 1.090570 10 H 4.776843 4.306935 3.930499 2.789884 2.122570 11 H 4.995701 4.467079 4.562062 3.516893 2.123642 12 H 1.087894 2.122338 2.788638 3.932430 4.301111 13 H 3.217397 2.134357 1.099486 2.191570 3.337548 14 H 2.624438 2.129593 1.096707 2.191508 3.329986 15 H 4.131605 3.336495 2.191401 1.096707 2.130143 16 H 4.523344 3.331607 2.191776 1.099470 2.133950 6 7 8 9 10 6 C 0.000000 7 H 4.998710 0.000000 8 H 3.952660 2.442397 0.000000 9 H 2.096144 4.405973 2.519335 0.000000 10 H 1.087976 5.431940 4.667114 3.078758 0.000000 11 H 1.085989 5.355172 4.415749 2.441995 1.846518 12 H 4.771545 1.846467 3.078609 4.656303 4.863754 13 H 4.526525 4.127639 2.546092 3.500492 4.859296 14 H 4.120835 3.707567 3.088437 3.907245 4.120453 15 H 2.626335 5.101579 3.911787 3.088488 2.437262 16 H 3.218902 5.404539 3.489188 2.543627 3.542701 11 12 13 14 15 11 H 0.000000 12 H 5.422681 0.000000 13 H 5.409622 3.539315 0.000000 14 H 5.089806 2.434265 1.757026 0.000000 15 H 3.709324 4.132018 2.874473 2.280763 0.000000 16 H 4.128378 4.859896 2.277514 2.881003 1.756975 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): 5.6500935 2.1438287 1.7439224 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4436462368 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4914184. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.551146907 A.U. after 11 cycles Convg = 0.4532D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D+01 4.10D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D+00 5.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-02 4.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-05 9.51D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-08 2.27D-05. 15 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.93D-12 4.11D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-15 1.05D-08. Inverted reduced A of dimension 257 with in-core refinement. Isotropic polarizability for W= 0.000000 60.35 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 0.000122047 0.000247969 -0.000151115 2 6 0.000179045 -0.000173305 0.000091961 3 6 0.000003320 -0.000090326 0.000093665 4 6 -0.000010179 -0.000054288 0.000001571 5 6 -0.000172784 -0.000253416 0.000096533 6 6 -0.000113625 0.000296684 -0.000082881 7 1 0.000013109 0.000029798 -0.000014645 8 1 0.000017515 -0.000018377 0.000056402 9 1 -0.000023043 -0.000035628 0.000111531 10 1 0.000006193 0.000041507 -0.000128982 11 1 -0.000018344 0.000013878 -0.000007724 12 1 0.000001918 0.000026844 -0.000075119 13 1 -0.000001860 -0.000012715 0.000021264 14 1 -0.000007607 -0.000013686 0.000001709 15 1 -0.000002462 0.000004787 -0.000008545 16 1 0.000006756 -0.000009728 -0.000005624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296684 RMS 0.000096479 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29804 NET REACTION COORDINATE UP TO THIS POINT = 13.76274 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001446 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -234.492915 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05823 -13.76274 2 -0.05818 -13.46471 3 -0.05811 -13.16543 4 -0.05803 -12.86612 5 -0.05793 -12.56680 6 -0.05780 -12.26749 7 -0.05766 -11.96817 8 -0.05750 -11.66887 9 -0.05731 -11.36956 10 -0.05710 -11.07025 11 -0.05688 -10.77095 12 -0.05663 -10.47165 13 -0.05635 -10.17235 14 -0.05606 -9.87305 15 -0.05574 -9.57375 16 -0.05539 -9.27445 17 -0.05503 -8.97515 18 -0.05464 -8.67585 19 -0.05423 -8.37655 20 -0.05380 -8.07725 21 -0.05334 -7.77796 22 -0.05286 -7.47870 23 -0.05234 -7.17948 24 -0.05179 -6.88027 25 -0.05118 -6.58106 26 -0.05051 -6.28184 27 -0.04974 -5.98259 28 -0.04886 -5.68332 29 -0.04784 -5.38404 30 -0.04666 -5.08477 31 -0.04530 -4.78553 32 -0.04375 -4.48638 33 -0.04195 -4.18744 34 -0.03984 -3.88889 35 -0.03731 -3.59049 36 -0.03423 -3.29175 37 -0.03061 -2.99268 38 -0.02656 -2.69347 39 -0.02227 -2.39420 40 -0.01794 -2.09491 41 -0.01377 -1.79563 42 -0.00991 -1.49635 43 -0.00654 -1.19707 44 -0.00376 -0.89781 45 -0.00170 -0.59855 46 -0.00043 -0.29932 47 0.00000 0.00000 48 -0.00043 0.29932 49 -0.00170 0.59855 50 -0.00376 0.89781 51 -0.00654 1.19707 52 -0.00991 1.49635 53 -0.01377 1.79563 54 -0.01794 2.09491 55 -0.02227 2.39420 56 -0.02656 2.69347 57 -0.03061 2.99268 58 -0.03423 3.29175 59 -0.03731 3.59049 60 -0.03984 3.88889 61 -0.04195 4.18744 62 -0.04375 4.48638 63 -0.04530 4.78553 64 -0.04666 5.08477 65 -0.04784 5.38404 66 -0.04886 5.68332 67 -0.04974 5.98259 68 -0.05051 6.28184 69 -0.05118 6.58106 70 -0.05179 6.88027 71 -0.05234 7.17948 72 -0.05286 7.47870 73 -0.05334 7.77796 74 -0.05380 8.07725 75 -0.05423 8.37655 76 -0.05464 8.67585 77 -0.05503 8.97515 78 -0.05539 9.27445 79 -0.05574 9.57375 80 -0.05606 9.87305 81 -0.05635 10.17235 82 -0.05663 10.47165 83 -0.05688 10.77095 84 -0.05710 11.07025 85 -0.05731 11.36956 86 -0.05750 11.66887 87 -0.05766 11.96817 88 -0.05780 12.26749 89 -0.05793 12.56680 90 -0.05803 12.86612 91 -0.05811 13.16543 92 -0.05818 13.46471 93 -0.05823 13.76284 -------------------------------------------------------------------------- Total number of points: 92 Total number of gradient calculations: 93 Total number of Hessian calculations: 93 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.221138 -0.998269 0.163285 2 6 0 1.441980 -0.094441 -0.442227 3 6 0 0.788783 1.078772 0.246859 4 6 0 -0.789512 1.080614 0.241748 5 6 0 -1.440535 -0.097095 -0.441648 6 6 0 -2.221797 -0.997451 0.166351 7 1 0 2.678419 -1.820071 -0.379801 8 1 0 1.262400 -0.184924 -1.514035 9 1 0 -1.256917 -0.194252 -1.512249 10 1 0 -2.434295 -0.943618 1.232014 11 1 0 -2.676748 -1.822499 -0.373730 12 1 0 2.429454 -0.950556 1.229981 13 1 0 1.140843 2.007368 -0.224980 14 1 0 1.136750 1.111331 1.286390 15 1 0 -1.143967 1.123535 1.278707 16 1 0 -1.136615 2.005533 -0.240828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338147 0.000000 3 C 2.524426 1.509282 0.000000 4 C 3.659498 2.613069 1.578305 0.000000 5 C 3.819151 2.882516 2.612769 1.509258 0.000000 6 C 4.442936 3.822179 3.657974 2.524971 1.338160 7 H 1.086005 2.123789 3.516635 4.563644 4.465228 8 H 2.096213 1.090509 2.218555 2.982399 2.909225 9 H 3.943441 2.904987 2.983276 2.218165 1.090570 10 H 4.776843 4.306935 3.930499 2.789884 2.122570 11 H 4.995701 4.467079 4.562062 3.516893 2.123642 12 H 1.087894 2.122338 2.788638 3.932430 4.301111 13 H 3.217397 2.134357 1.099486 2.191570 3.337548 14 H 2.624438 2.129593 1.096707 2.191508 3.329986 15 H 4.131605 3.336495 2.191401 1.096707 2.130143 16 H 4.523344 3.331607 2.191776 1.099470 2.133950 6 7 8 9 10 6 C 0.000000 7 H 4.998710 0.000000 8 H 3.952660 2.442397 0.000000 9 H 2.096144 4.405973 2.519335 0.000000 10 H 1.087976 5.431940 4.667114 3.078758 0.000000 11 H 1.085989 5.355172 4.415749 2.441995 1.846518 12 H 4.771545 1.846467 3.078609 4.656303 4.863754 13 H 4.526525 4.127639 2.546092 3.500492 4.859296 14 H 4.120835 3.707567 3.088437 3.907245 4.120453 15 H 2.626335 5.101579 3.911787 3.088488 2.437262 16 H 3.218902 5.404539 3.489188 2.543627 3.542701 11 12 13 14 15 11 H 0.000000 12 H 5.422681 0.000000 13 H 5.409622 3.539315 0.000000 14 H 5.089806 2.434265 1.757026 0.000000 15 H 3.709324 4.132018 2.874473 2.280763 0.000000 16 H 4.128378 4.859896 2.277514 2.881003 1.756975 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): 5.6500935 2.1438287 1.7439224 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18325 -10.18324 -10.18305 -10.18302 -10.16938 Alpha occ. eigenvalues -- -10.16935 -0.80766 -0.76684 -0.71082 -0.63379 Alpha occ. eigenvalues -- -0.56760 -0.53349 -0.47874 -0.44577 -0.43840 Alpha occ. eigenvalues -- -0.42325 -0.39854 -0.37134 -0.35304 -0.33860 Alpha occ. eigenvalues -- -0.32154 -0.25061 -0.24972 Alpha virt. eigenvalues -- 0.01705 0.03428 0.10037 0.10775 0.13171 Alpha virt. eigenvalues -- 0.13585 0.15352 0.15580 0.17425 0.18641 Alpha virt. eigenvalues -- 0.22128 0.23574 0.25577 0.26382 0.35369 Alpha virt. eigenvalues -- 0.36653 0.40680 0.48460 0.53708 0.55618 Alpha virt. eigenvalues -- 0.57646 0.59407 0.60867 0.62784 0.64991 Alpha virt. eigenvalues -- 0.65714 0.67328 0.68051 0.71368 0.73010 Alpha virt. eigenvalues -- 0.75528 0.77258 0.82250 0.86076 0.87175 Alpha virt. eigenvalues -- 0.89628 0.89853 0.92087 0.95348 0.95636 Alpha virt. eigenvalues -- 0.96854 0.98279 1.00024 1.00673 1.12107 Alpha virt. eigenvalues -- 1.20317 1.27663 1.33511 1.42388 1.49845 Alpha virt. eigenvalues -- 1.75759 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996623 0.651451 -0.040521 -0.000125 0.000742 -0.000494 2 C 0.651451 4.827356 0.372751 -0.050569 0.000085 0.000692 3 C -0.040521 0.372751 5.145847 0.271050 -0.050594 -0.000097 4 C -0.000125 -0.050569 0.271050 5.146103 0.372611 -0.040574 5 C 0.000742 0.000085 -0.050594 0.372611 4.827380 0.651343 6 C -0.000494 0.000692 -0.000097 -0.040574 0.651343 4.996823 7 H 0.365285 -0.026140 0.004976 -0.000159 0.000013 0.000018 8 H -0.045376 0.370604 -0.053178 -0.002292 0.001553 0.000299 9 H 0.000304 0.001675 -0.002361 -0.053147 0.370647 -0.045386 10 H -0.000002 0.000045 0.000142 -0.011402 -0.040741 0.374866 11 H 0.000018 0.000013 -0.000159 0.004977 -0.026097 0.365272 12 H 0.374878 -0.040747 -0.011436 0.000146 0.000044 -0.000002 13 H 0.001534 -0.038551 0.364770 -0.038953 0.002159 -0.000124 14 H -0.006411 -0.045295 0.378597 -0.035370 0.002912 0.000228 15 H 0.000211 0.002985 -0.035298 0.378526 -0.045209 -0.006411 16 H -0.000124 0.002052 -0.038967 0.364873 -0.038542 0.001578 7 8 9 10 11 12 1 C 0.365285 -0.045376 0.000304 -0.000002 0.000018 0.374878 2 C -0.026140 0.370604 0.001675 0.000045 0.000013 -0.040747 3 C 0.004976 -0.053178 -0.002361 0.000142 -0.000159 -0.011436 4 C -0.000159 -0.002292 -0.053147 -0.011402 0.004977 0.000146 5 C 0.000013 0.001553 0.370647 -0.040741 -0.026097 0.000044 6 C 0.000018 0.000299 -0.045386 0.374866 0.365272 -0.000002 7 H 0.583391 -0.007341 -0.000015 0.000000 0.000000 -0.041779 8 H -0.007341 0.610907 0.000367 0.000000 -0.000015 0.005602 9 H -0.000015 0.000367 0.610856 0.005600 -0.007356 0.000001 10 H 0.000000 0.000000 0.005600 0.586753 -0.041787 -0.000003 11 H 0.000000 -0.000015 -0.007356 -0.041787 0.583392 0.000000 12 H -0.041779 0.005602 0.000001 -0.000003 0.000000 0.586678 13 H -0.000232 -0.002576 0.000349 -0.000004 0.000004 0.000198 14 H 0.000124 0.005074 -0.000131 -0.000035 0.000001 0.006700 15 H 0.000001 -0.000129 0.005070 0.006669 0.000122 -0.000034 16 H 0.000004 0.000367 -0.002603 0.000195 -0.000232 -0.000004 13 14 15 16 1 C 0.001534 -0.006411 0.000211 -0.000124 2 C -0.038551 -0.045295 0.002985 0.002052 3 C 0.364770 0.378597 -0.035298 -0.038967 4 C -0.038953 -0.035370 0.378526 0.364873 5 C 0.002159 0.002912 -0.045209 -0.038542 6 C -0.000124 0.000228 -0.006411 0.001578 7 H -0.000232 0.000124 0.000001 0.000004 8 H -0.002576 0.005074 -0.000129 0.000367 9 H 0.000349 -0.000131 0.005070 -0.002603 10 H -0.000004 -0.000035 0.006669 0.000195 11 H 0.000004 0.000001 0.000122 -0.000232 12 H 0.000198 0.006700 -0.000034 -0.000004 13 H 0.617575 -0.037675 0.004146 -0.009979 14 H -0.037675 0.601205 -0.011044 0.004196 15 H 0.004146 -0.011044 0.601113 -0.037685 16 H -0.009979 0.004196 -0.037685 0.617578 Mulliken atomic charges: 1 1 C -0.297995 2 C -0.028407 3 C -0.305523 4 C -0.305695 5 C -0.028308 6 C -0.298033 7 H 0.121854 8 H 0.116131 9 H 0.116130 10 H 0.119702 11 H 0.121848 12 H 0.119757 13 H 0.137359 14 H 0.136923 15 H 0.136966 16 H 0.137291 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056384 2 C 0.087725 3 C -0.031241 4 C -0.031438 5 C 0.087822 6 C -0.056483 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.107153 2 C 0.048471 3 C 0.103655 4 C 0.103569 5 C 0.048510 6 C -0.107126 7 H 0.022538 8 H 0.000235 9 H 0.000216 10 H 0.024338 11 H 0.022506 12 H 0.024394 13 H -0.052685 14 H -0.039432 15 H -0.039509 16 H -0.052526 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.060221 2 C 0.048706 3 C 0.011537 4 C 0.011534 5 C 0.048726 6 C -0.060283 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 748.9680 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0014 Y= 0.4522 Z= -0.0876 Tot= 0.4607 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6081 YY= -37.6673 ZZ= -36.0592 XY= -0.0030 XZ= -0.0119 YZ= 0.3991 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4965 YY= 0.4442 ZZ= 2.0523 XY= -0.0030 XZ= -0.0119 YZ= 0.3991 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0012 YYY= 1.0843 ZZZ= -0.6805 XYY= 0.0029 XXY= -6.7331 XXZ= 2.5068 XZZ= 0.0085 YZZ= -0.6564 YYZ= -2.0272 XYZ= -0.0094 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -711.2947 YYYY= -255.7904 ZZZZ= -99.6290 XXXY= -0.0215 XXXZ= -0.0274 YYYX= 0.0614 YYYZ= -7.0500 ZZZX= 0.0877 ZZZY= -7.1428 XXYY= -141.9976 XXZZ= -123.0211 YYZZ= -60.3790 XXYZ= -1.0492 YYXZ= 0.0502 ZZXY= -0.0311 N-N= 2.164436462368D+02 E-N=-9.757089815577D+02 KE= 2.331360560622D+02 Exact polarizability: 61.913 -0.017 63.334 -0.079 -2.478 55.815 Approx polarizability: 75.440 -0.023 90.579 -0.128 -11.761 81.559 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122047 0.000247969 -0.000151115 2 6 0.000179045 -0.000173305 0.000091961 3 6 0.000003320 -0.000090326 0.000093665 4 6 -0.000010179 -0.000054288 0.000001571 5 6 -0.000172784 -0.000253416 0.000096533 6 6 -0.000113625 0.000296684 -0.000082881 7 1 0.000013109 0.000029798 -0.000014645 8 1 0.000017515 -0.000018377 0.000056402 9 1 -0.000023043 -0.000035628 0.000111531 10 1 0.000006193 0.000041507 -0.000128982 11 1 -0.000018344 0.000013878 -0.000007724 12 1 0.000001918 0.000026844 -0.000075119 13 1 -0.000001860 -0.000012715 0.000021264 14 1 -0.000007607 -0.000013686 0.000001709 15 1 -0.000002462 0.000004787 -0.000008545 16 1 0.000006756 -0.000009728 -0.000005624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296684 RMS 0.000096479 This type of calculation cannot be archived. The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 4 hours 20 minutes 50.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 7 18:34:28 2012.