Entering Link 1 = C:\G09W\l1.exe PID= 1956. 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. 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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: EM64W-G09RevC.01 23-Sep-2011 08-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Boat_TS\Boat_TS_HF_3_21G_IRC_250.chk ---------------------------------------------------------- # irc=(forward,maxpoints=250,calcall) rhf/3-21g scrf=check ---------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,38=1,40=1,42=250,44=3,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2,116=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=10,22=1,42=250,44=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=5,11=1,16=1,25=1,30=1,70=5,71=2,116=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=10,22=1,42=250,44=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 HF 3-21G IRC 250 ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.07019 1.20645 -0.17847 C 1.38952 0. 0.41413 C 1.07094 -1.20634 -0.17847 C -1.07087 -1.20638 -0.17852 C -1.38952 -0.00009 0.41413 C -1.07025 1.2064 -0.17842 H 1.2759 2.12402 0.34023 H 1.56702 -0.00001 1.47576 H -1.56702 -0.00015 1.47576 H -1.0963 1.28084 -1.24976 H -1.27599 2.12394 0.34035 H 1.09619 1.28082 -1.24982 H 1.27615 -2.12389 0.34046 H 1.09633 -1.28093 -1.24978 H -1.09622 -1.28091 -1.24984 H -1.27605 -2.12398 0.34034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 250 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 1.070186 1.206445 -0.178471 2 6 0 1.389518 -0.000001 0.414132 3 6 0 1.070940 -1.206337 -0.178469 4 6 0 -1.070872 -1.206379 -0.178522 5 6 0 -1.389518 -0.000089 0.414131 6 6 0 -1.070254 1.206403 -0.178418 7 1 0 1.275902 2.124020 0.340235 8 1 0 1.567018 -0.000007 1.475763 9 1 0 -1.567018 -0.000152 1.475763 10 1 0 -1.096296 1.280844 -1.249763 11 1 0 -1.275994 2.123936 0.340352 12 1 0 1.096185 1.280820 -1.249822 13 1 0 1.276146 -2.123893 0.340457 14 1 0 1.096329 -1.280933 -1.249783 15 1 0 -1.096218 -1.280909 -1.249842 16 1 0 -1.276054 -2.123977 0.340340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381544 0.000000 3 C 2.412782 1.381272 0.000000 4 C 3.225810 2.803588 2.141812 0.000000 5 C 2.803043 2.779036 2.803580 1.381271 0.000000 6 C 2.140441 2.803035 3.225837 2.412782 1.381545 7 H 1.073926 2.128341 3.376734 4.107068 3.409071 8 H 2.106860 1.076368 2.106611 3.339230 3.141364 9 H 3.338744 3.141364 3.339190 2.106609 1.076368 10 H 2.418026 3.253980 3.468523 2.708225 2.120216 11 H 2.572067 3.409033 4.107066 3.376729 2.128336 12 H 1.074245 2.120210 2.708206 3.468426 3.253950 13 H 3.376812 2.128191 1.073920 2.572871 3.409067 14 H 2.708402 2.120226 1.074208 2.418660 3.254014 15 H 3.468151 3.253985 2.418672 1.074208 2.120220 16 H 4.106789 3.409104 2.572860 1.073920 2.128196 6 7 8 9 10 6 C 0.000000 7 H 2.572056 0.000000 8 H 3.338704 2.426038 0.000000 9 H 2.106861 3.726087 3.134036 0.000000 10 H 1.074244 2.977644 4.020238 3.048118 0.000000 11 H 1.073926 2.551896 3.725991 2.426026 1.808746 12 H 2.418038 1.808747 3.048117 4.020244 2.192482 13 H 4.106787 4.247913 2.425782 3.725960 4.444043 14 H 3.468248 3.762194 3.048101 4.020251 3.371988 15 H 2.708384 4.443966 4.020256 3.048100 2.561753 16 H 3.376817 4.955598 3.726056 2.425794 3.762120 11 12 13 14 15 11 H 0.000000 12 H 2.977707 0.000000 13 H 4.955550 3.762107 0.000000 14 H 4.444050 2.561752 1.808807 0.000000 15 H 3.762181 3.371808 2.977883 2.192547 0.000000 16 H 4.247913 4.443959 2.552200 2.977821 1.808807 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): 4.5345343 3.7573931 2.3797372 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8156000876 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.602802182 A.U. after 12 cycles Convg = 0.6804D-08 -V/T = 2.0017 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=4652799. 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= 2.95D+01 4.05D+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= 1.03D+00 2.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.81D-03 2.40D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-05 2.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-07 1.41D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-09 1.00D-05. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-12 5.90D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-14 3.94D-08. 1 vectors produced by pass 8 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-16 1.98D-09. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 62.80 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 -- -11.16952 -11.16895 -11.16862 -11.16834 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09232 -1.03910 -0.94459 -0.87853 Alpha occ. eigenvalues -- -0.77580 -0.72508 -0.66472 -0.62743 -0.61204 Alpha occ. eigenvalues -- -0.56356 -0.54065 -0.52286 -0.50449 -0.48514 Alpha occ. eigenvalues -- -0.47670 -0.31317 -0.29223 Alpha virt. eigenvalues -- 0.14585 0.17036 0.26436 0.28740 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34063 0.35700 0.37641 0.38681 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43028 0.48119 0.53568 Alpha virt. eigenvalues -- 0.59312 0.63303 0.84104 0.87168 0.96821 Alpha virt. eigenvalues -- 0.96904 0.98624 1.00475 1.01010 1.07029 Alpha virt. eigenvalues -- 1.08299 1.09451 1.12952 1.16195 1.18636 Alpha virt. eigenvalues -- 1.25703 1.25815 1.31746 1.32590 1.32658 Alpha virt. eigenvalues -- 1.36846 1.37297 1.37390 1.40835 1.41331 Alpha virt. eigenvalues -- 1.43865 1.46736 1.47409 1.61217 1.78590 Alpha virt. eigenvalues -- 1.84904 1.86597 1.97366 2.11112 2.63472 Alpha virt. eigenvalues -- 2.69550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341859 0.438883 -0.105785 -0.019997 -0.032979 0.081642 2 C 0.438883 5.282015 0.439646 -0.032889 -0.086073 -0.032979 3 C -0.105785 0.439646 5.341678 0.080682 -0.032889 -0.019996 4 C -0.019997 -0.032889 0.080682 5.341676 0.439646 -0.105785 5 C -0.032979 -0.086073 -0.032889 0.439646 5.282015 0.438883 6 C 0.081642 -0.032979 -0.019996 -0.105785 0.438883 5.341861 7 H 0.392452 -0.044226 0.003244 0.000120 0.000418 -0.009507 8 H -0.043406 0.407749 -0.043416 0.000472 -0.000294 0.000473 9 H 0.000473 -0.000294 0.000472 -0.043417 0.407749 -0.043406 10 H -0.016263 -0.000072 0.000332 0.000918 -0.054299 0.395204 11 H -0.009506 0.000418 0.000120 0.003244 -0.044227 0.392452 12 H 0.395204 -0.054300 0.000918 0.000332 -0.000072 -0.016263 13 H 0.003242 -0.044249 0.392474 -0.009441 0.000416 0.000120 14 H 0.000915 -0.054293 0.395244 -0.016195 -0.000078 0.000331 15 H 0.000331 -0.000078 -0.016195 0.395245 -0.054294 0.000915 16 H 0.000120 0.000416 -0.009442 0.392474 -0.044248 0.003242 7 8 9 10 11 12 1 C 0.392452 -0.043406 0.000473 -0.016263 -0.009506 0.395204 2 C -0.044226 0.407749 -0.000294 -0.000072 0.000418 -0.054300 3 C 0.003244 -0.043416 0.000472 0.000332 0.000120 0.000918 4 C 0.000120 0.000472 -0.043417 0.000918 0.003244 0.000332 5 C 0.000418 -0.000294 0.407749 -0.054299 -0.044227 -0.000072 6 C -0.009507 0.000473 -0.043406 0.395204 0.392452 -0.016263 7 H 0.468316 -0.002361 -0.000007 0.000226 -0.000080 -0.023459 8 H -0.002361 0.469568 0.000042 -0.000006 -0.000007 0.002369 9 H -0.000007 0.000042 0.469568 0.002369 -0.002361 -0.000006 10 H 0.000226 -0.000006 0.002369 0.477355 -0.023459 -0.001567 11 H -0.000080 -0.000007 -0.002361 -0.023459 0.468318 0.000226 12 H -0.023459 0.002369 -0.000006 -0.001567 0.000226 0.477357 13 H -0.000059 -0.002362 -0.000007 -0.000004 -0.000001 -0.000028 14 H -0.000028 0.002369 -0.000006 -0.000069 -0.000004 0.001743 15 H -0.000004 -0.000006 0.002369 0.001743 -0.000028 -0.000069 16 H -0.000001 -0.000007 -0.002362 -0.000028 -0.000059 -0.000004 13 14 15 16 1 C 0.003242 0.000915 0.000331 0.000120 2 C -0.044249 -0.054293 -0.000078 0.000416 3 C 0.392474 0.395244 -0.016195 -0.009442 4 C -0.009441 -0.016195 0.395245 0.392474 5 C 0.000416 -0.000078 -0.054294 -0.044248 6 C 0.000120 0.000331 0.000915 0.003242 7 H -0.000059 -0.000028 -0.000004 -0.000001 8 H -0.002362 0.002369 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002362 10 H -0.000004 -0.000069 0.001743 -0.000028 11 H -0.000001 -0.000004 -0.000028 -0.000059 12 H -0.000028 0.001743 -0.000069 -0.000004 13 H 0.468273 -0.023466 0.000224 -0.000079 14 H -0.023466 0.477279 -0.001563 0.000223 15 H 0.000224 -0.001563 0.477281 -0.023466 16 H -0.000079 0.000223 -0.023466 0.468271 Mulliken atomic charges: 1 1 C -0.427185 2 C -0.219675 3 C -0.427086 4 C -0.427085 5 C -0.219675 6 C -0.427187 7 H 0.214957 8 H 0.208824 9 H 0.208824 10 H 0.217620 11 H 0.214955 12 H 0.217618 13 H 0.214948 14 H 0.217599 15 H 0.217598 16 H 0.214950 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005390 2 C -0.010851 3 C 0.005461 4 C 0.005462 5 C -0.010851 6 C 0.005389 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064315 2 C -0.168417 3 C 0.063925 4 C 0.063935 5 C -0.168417 6 C 0.064306 7 H 0.004814 8 H 0.022872 9 H 0.022872 10 H 0.003639 11 H 0.004811 12 H 0.003636 13 H 0.005043 14 H 0.003811 15 H 0.003809 16 H 0.005046 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072765 2 C -0.145545 3 C 0.072780 4 C 0.072790 5 C -0.145545 6 C 0.072756 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): = 587.8856 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= -0.1578 Tot= 0.1578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8259 YY= -35.7141 ZZ= -36.1388 XY= -0.0002 XZ= 0.0000 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9330 YY= 3.1788 ZZ= 2.7541 XY= -0.0002 XZ= 0.0000 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0085 ZZZ= -1.4122 XYY= 0.0000 XXY= 0.0070 XXZ= 2.2519 XZZ= 0.0000 YZZ= -0.0026 YYZ= 1.4233 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.3102 YYYY= -307.7560 ZZZZ= -89.1498 XXXY= -0.0013 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0024 ZZZX= 0.0000 ZZZY= 0.0025 XXYY= -116.5142 XXZZ= -76.0119 YYZZ= -68.2300 XXYZ= 0.0010 YYXZ= 0.0000 ZZXY= -0.0005 N-N= 2.288156000876D+02 E-N=-9.959765906032D+02 KE= 2.312129025651D+02 Exact polarizability: 63.782 0.000 74.269 0.000 0.017 50.335 Approx polarizability: 59.551 -0.001 74.201 0.000 0.026 47.594 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000307310 0.000016356 0.000041839 2 6 0.000185802 -0.000130271 -0.000137593 3 6 0.000024764 0.000092567 0.000133486 4 6 -0.000024931 0.000092547 0.000133397 5 6 -0.000185805 -0.000129885 -0.000137578 6 6 0.000307471 0.000016360 0.000041899 7 1 0.000045664 -0.000006423 -0.000017160 8 1 -0.000048293 0.000004096 -0.000004576 9 1 0.000048299 0.000004058 -0.000004581 10 1 -0.000052043 0.000007676 0.000008577 11 1 -0.000045831 -0.000006152 -0.000017675 12 1 0.000052213 0.000008255 0.000008596 13 1 0.000045284 0.000006503 -0.000020681 14 1 0.000009679 0.000009056 -0.000003902 15 1 -0.000009846 0.000008486 -0.000003872 16 1 -0.000045115 0.000006772 -0.000020175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307471 RMS 0.000092246 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 0.2908 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 1.049201 1.209621 -0.188418 2 6 0 1.389513 -0.006569 0.405840 3 6 0 1.091902 -1.203168 -0.185118 4 6 0 -1.091834 -1.203212 -0.185171 5 6 0 -1.389513 -0.006657 0.405839 6 6 0 -1.049270 1.209580 -0.188366 7 1 0 1.274946 2.123395 0.330194 8 1 0 1.567032 -0.002849 1.467468 9 1 0 -1.567034 -0.002995 1.467467 10 1 0 -1.110577 1.284158 -1.259613 11 1 0 -1.275036 2.123311 0.330312 12 1 0 1.110464 1.284133 -1.259673 13 1 0 1.277131 -2.124514 0.333892 14 1 0 1.082041 -1.277618 -1.256511 15 1 0 -1.081932 -1.277594 -1.256569 16 1 0 -1.277037 -2.124598 0.333775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395734 0.000000 3 C 2.413169 1.367352 0.000000 4 C 3.225803 2.817505 2.183737 0.000000 5 C 2.789229 2.779026 2.817497 1.367351 0.000000 6 C 2.098471 2.789222 3.225830 2.413169 1.395735 7 H 1.074664 2.134384 3.371213 4.115041 3.412064 8 H 2.116646 1.076374 2.097034 3.352858 3.141373 9 H 3.325218 3.141375 3.352819 2.097033 1.076374 10 H 2.411982 3.269581 3.491740 2.709572 2.125497 11 H 2.550684 3.412025 4.115037 3.371208 2.134379 12 H 1.075589 2.125491 2.709554 3.491641 3.269549 13 H 3.382487 2.122145 1.073573 2.594267 3.406095 14 H 2.707075 2.115068 1.074022 2.424673 3.238414 15 H 3.445129 3.238387 2.424687 1.074022 2.115062 16 H 4.098912 3.406131 2.594254 1.073573 2.122149 6 7 8 9 10 6 C 0.000000 7 H 2.550674 0.000000 8 H 3.325177 2.428913 0.000000 9 H 2.116648 3.727166 3.134065 0.000000 10 H 1.075589 2.987060 4.032734 3.049931 0.000000 11 H 1.074664 2.549982 3.727067 2.428901 1.805294 12 H 2.411992 1.805295 3.049930 4.032739 2.221041 13 H 4.098911 4.247911 2.422912 3.724931 4.456394 14 H 3.445224 3.757890 3.046360 4.007782 3.371984 15 H 2.707057 4.431638 4.007788 3.046358 2.561913 16 H 3.382491 4.955610 3.725024 2.422923 3.766458 11 12 13 14 15 11 H 0.000000 12 H 2.987119 0.000000 13 H 4.955562 3.766444 0.000000 14 H 4.431720 2.561911 1.812367 0.000000 15 H 3.757877 3.371803 2.968505 2.163973 0.000000 16 H 4.247911 4.456308 2.554168 2.968439 1.812368 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): 4.5344432 3.7568127 2.3794671 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8126304984 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.603941141 A.U. after 11 cycles Convg = 0.4485D-08 -V/T = 2.0017 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=4652799. 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= 2.92D+01 3.98D+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= 1.02D+00 2.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.78D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.79D-05 2.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-07 1.24D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-09 7.67D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-12 4.47D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-14 2.47D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 62.51 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 -0.012981400 0.002289393 -0.001509844 2 6 0.000087269 -0.003667270 0.000432539 3 6 0.011920299 0.001229565 0.000378713 4 6 -0.011920445 0.001228990 0.000378198 5 6 -0.000087095 -0.003666910 0.000432236 6 6 0.012981471 0.002290017 -0.001510301 7 1 -0.000003303 -0.000137971 -0.000139177 8 1 0.000054385 -0.000133482 -0.000017189 9 1 -0.000054458 -0.000133518 -0.000017230 10 1 -0.000732358 0.000148972 0.000348067 11 1 0.000003236 -0.000137674 -0.000139660 12 1 0.000732433 0.000149582 0.000348001 13 1 0.000164920 0.000075237 0.000015785 14 1 -0.000627389 0.000195066 0.000491782 15 1 0.000627096 0.000194481 0.000491779 16 1 -0.000164661 0.000075523 0.000016301 ------------------------------------------------------------------- Cartesian Forces: Max 0.012981471 RMS 0.003735406 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 0.29069 # 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 1.027109 1.213174 -0.190310 2 6 0 1.389394 -0.012761 0.406318 3 6 0 1.111919 -1.200749 -0.183845 4 6 0 -1.111851 -1.200794 -0.183898 5 6 0 -1.389393 -0.012849 0.406316 6 6 0 -1.027177 1.213133 -0.190259 7 1 0 1.274173 2.122445 0.328200 8 1 0 1.568634 -0.005438 1.467543 9 1 0 -1.568637 -0.005583 1.467542 10 1 0 -1.124549 1.287527 -1.259805 11 1 0 -1.274264 2.122365 0.328309 12 1 0 1.124437 1.287512 -1.259863 13 1 0 1.280387 -2.124979 0.334999 14 1 0 1.068829 -1.274364 -1.253818 15 1 0 -1.068726 -1.274348 -1.253874 16 1 0 -1.280288 -2.125060 0.334891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410720 0.000000 3 C 2.415421 1.355212 0.000000 4 C 3.225280 2.831254 2.223769 0.000000 5 C 2.774631 2.778787 2.831247 1.355211 0.000000 6 C 2.054287 2.774624 3.225306 2.415420 1.410721 7 H 1.075484 2.139739 3.366324 4.123017 3.414698 8 H 2.127613 1.076281 2.089124 3.367659 3.142639 9 H 3.312361 3.142641 3.367622 2.089123 1.076281 10 H 2.403951 3.284299 3.514398 2.710992 2.130042 11 H 2.528223 3.414663 4.123015 3.366321 2.139737 12 H 1.076543 2.130040 2.710980 3.514306 3.284271 13 H 3.388711 2.116231 1.073211 2.616519 3.404983 14 H 2.705667 2.109610 1.073368 2.430124 3.223402 15 H 3.422201 3.223382 2.430142 1.073368 2.109607 16 H 4.091909 3.405012 2.616503 1.073211 2.116233 6 7 8 9 10 6 C 0.000000 7 H 2.528213 0.000000 8 H 3.312319 2.431603 0.000000 9 H 2.127616 3.729366 3.137270 0.000000 10 H 1.076542 2.995449 4.045172 3.050863 0.000000 11 H 1.075484 2.548437 3.729271 2.431598 1.800410 12 H 2.403961 1.800411 3.050865 4.045179 2.248986 13 H 4.091912 4.247434 2.420372 3.727121 4.469039 14 H 3.422286 3.752766 3.043975 3.996476 3.372569 15 H 2.705654 4.419314 3.996487 3.043974 2.562490 16 H 3.388714 4.956472 3.727204 2.420377 3.770021 11 12 13 14 15 11 H 0.000000 12 H 2.995503 0.000000 13 H 4.956432 3.770013 0.000000 14 H 4.419386 2.562486 1.814563 0.000000 15 H 3.752760 3.372406 2.960814 2.137554 0.000000 16 H 4.247434 4.468958 2.560675 2.960748 1.814564 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): 4.5316579 3.7574203 2.3789400 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8007946947 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.607082184 A.U. after 11 cycles Convg = 0.3135D-08 -V/T = 2.0017 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=4652799. 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= 2.83D+01 3.78D+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= 9.72D-01 2.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.74D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.14D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-07 1.13D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-09 7.84D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-12 3.77D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-14 2.67D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 61.71 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 -0.023849569 0.003774504 -0.002399484 2 6 -0.000401010 -0.005745215 0.000981707 3 6 0.021505061 0.001798727 0.000621044 4 6 -0.021505199 0.001797454 0.000621203 5 6 0.000401318 -0.005744988 0.000981105 6 6 0.023849528 0.003775393 -0.002401231 7 1 -0.000228407 -0.000185894 -0.000199600 8 1 0.000232809 -0.000224295 -0.000006785 9 1 -0.000232903 -0.000224226 -0.000006845 10 1 -0.001112217 0.000271278 0.000367412 11 1 0.000228532 -0.000185831 -0.000199795 12 1 0.001112141 0.000271490 0.000367476 13 1 0.000406573 0.000011025 0.000064172 14 1 -0.001081186 0.000299832 0.000572628 15 1 0.001080899 0.000299660 0.000572611 16 1 -0.000406370 0.000011086 0.000064382 ------------------------------------------------------------------- Cartesian Forces: Max 0.023849569 RMS 0.006746806 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 0.58130 # 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 1.004547 1.216552 -0.192244 2 6 0 1.388871 -0.018039 0.407190 3 6 0 1.131902 -1.199036 -0.183022 4 6 0 -1.131835 -1.199082 -0.183075 5 6 0 -1.388870 -0.018126 0.407188 6 6 0 -1.004616 1.216512 -0.192195 7 1 0 1.271000 2.121313 0.326387 8 1 0 1.571537 -0.007556 1.467672 9 1 0 -1.571541 -0.007700 1.467670 10 1 0 -1.136413 1.290671 -1.259057 11 1 0 -1.271090 2.121234 0.326494 12 1 0 1.136300 1.290658 -1.259115 13 1 0 1.286082 -2.125541 0.335739 14 1 0 1.057205 -1.271478 -1.250770 15 1 0 -1.057105 -1.271463 -1.250825 16 1 0 -1.285981 -2.125621 0.335634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425216 0.000000 3 C 2.418961 1.345041 0.000000 4 C 3.224826 2.845563 2.263737 0.000000 5 C 2.759021 2.777740 2.845556 1.345040 0.000000 6 C 2.009163 2.759014 3.224852 2.418959 1.425218 7 H 1.076368 2.144121 3.362078 4.130156 3.414475 8 H 2.138980 1.076150 2.082713 3.384216 3.144638 9 H 3.300051 3.144640 3.384179 2.082712 1.076149 10 H 2.393177 3.296386 3.535781 2.712311 2.133790 11 H 2.503210 3.414439 4.130154 3.362075 2.144119 12 H 1.077527 2.133788 2.712300 3.535690 3.296357 13 H 3.395234 2.111216 1.072984 2.640798 3.406122 14 H 2.704357 2.104743 1.072806 2.436618 3.209828 15 H 3.400181 3.209811 2.436638 1.072807 2.104740 16 H 4.085988 3.406149 2.640781 1.072984 2.111218 6 7 8 9 10 6 C 0.000000 7 H 2.503202 0.000000 8 H 3.300010 2.434119 0.000000 9 H 2.138984 3.730317 3.143079 0.000000 10 H 1.077527 2.999873 4.056284 3.051253 0.000000 11 H 1.076368 2.542090 3.730222 2.434114 1.794978 12 H 2.393186 1.794979 3.051255 4.056291 2.272714 13 H 4.085992 4.246891 2.418391 3.732630 4.481335 14 H 3.400262 3.747555 3.041704 3.987149 3.372927 15 H 2.704344 4.406655 3.987161 3.041703 2.563375 16 H 3.395236 4.957287 3.732710 2.418396 3.773124 11 12 13 14 15 11 H 0.000000 12 H 2.999923 0.000000 13 H 4.957248 3.773116 0.000000 14 H 4.406723 2.563370 1.816265 0.000000 15 H 3.747549 3.372768 2.955869 2.114310 0.000000 16 H 4.246891 4.481253 2.572063 2.955800 1.816265 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): 4.5273243 3.7579279 2.3780590 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7829800985 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.611719332 A.U. after 11 cycles Convg = 0.3603D-08 -V/T = 2.0017 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=4652799. 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= 2.71D+01 3.51D+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= 9.18D-01 2.23D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.71D-03 2.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-09 9.41D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-12 4.32D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-14 3.15D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 60.62 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 -0.031837162 0.004510452 -0.002912786 2 6 -0.000929812 -0.006293416 0.001558977 3 6 0.027692144 0.001564717 0.000485901 4 6 -0.027692206 0.001563151 0.000485732 5 6 0.000930139 -0.006293202 0.001558214 6 6 0.031837055 0.004511724 -0.002914924 7 1 -0.000547492 -0.000211069 -0.000225078 8 1 0.000404701 -0.000217343 0.000003426 9 1 -0.000404821 -0.000217263 0.000003345 10 1 -0.001197167 0.000344629 0.000421287 11 1 0.000547674 -0.000210988 -0.000225224 12 1 0.001197038 0.000344791 0.000421284 13 1 0.000896761 -0.000033104 0.000031225 14 1 -0.001187974 0.000335076 0.000638597 15 1 0.001187657 0.000334936 0.000638623 16 1 -0.000896533 -0.000033091 0.000031403 ------------------------------------------------------------------- Cartesian Forces: Max 0.031837162 RMS 0.008803297 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 0.87191 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981464 1.219606 -0.194106 2 6 0 1.388049 -0.022309 0.408307 3 6 0 1.151666 -1.197995 -0.182573 4 6 0 -1.151598 -1.198041 -0.182627 5 6 0 -1.388048 -0.022395 0.408305 6 6 0 -0.981532 1.219567 -0.194059 7 1 0 1.265315 2.120035 0.324786 8 1 0 1.575341 -0.008948 1.467806 9 1 0 -1.575346 -0.009091 1.467803 10 1 0 -1.145787 1.293632 -1.257451 11 1 0 -1.265402 2.119956 0.324893 12 1 0 1.145673 1.293619 -1.257509 13 1 0 1.295386 -2.126194 0.335878 14 1 0 1.047778 -1.269049 -1.247497 15 1 0 -1.047681 -1.269035 -1.247552 16 1 0 -1.295284 -2.126274 0.335774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438946 0.000000 3 C 2.423612 1.336882 0.000000 4 C 3.224144 2.860308 2.303264 0.000000 5 C 2.742272 2.776098 2.860300 1.336881 0.000000 6 C 1.962996 2.742265 3.224170 2.423610 1.438947 7 H 1.077308 2.147481 3.358519 4.136250 3.411351 8 H 2.150346 1.076009 2.077760 3.402069 3.147126 9 H 3.287692 3.147129 3.402033 2.077759 1.076009 10 H 2.379366 3.305568 3.555539 2.713617 2.136671 11 H 2.475560 3.411314 4.136247 3.358516 2.147479 12 H 1.078550 2.136669 2.713607 3.555447 3.305537 13 H 3.402030 2.107170 1.072847 2.667967 3.410576 14 H 2.703226 2.100436 1.072336 2.444637 3.198292 15 H 3.379425 3.198277 2.444658 1.072336 2.100433 16 H 4.081577 3.410602 2.667948 1.072847 2.107171 6 7 8 9 10 6 C 0.000000 7 H 2.475553 0.000000 8 H 3.287651 2.436222 0.000000 9 H 2.150350 3.729480 3.150687 0.000000 10 H 1.078549 2.999972 4.065499 3.051004 0.000000 11 H 1.077308 2.530717 3.729384 2.436217 1.789115 12 H 2.379372 1.789116 3.051006 4.065505 2.291461 13 H 4.081581 4.246349 2.417099 3.742256 4.493688 14 H 3.379503 3.742363 3.039580 3.980092 3.373301 15 H 2.703214 4.394086 3.980105 3.039579 2.564563 16 H 3.402032 4.958621 3.742333 2.417103 3.775774 11 12 13 14 15 11 H 0.000000 12 H 3.000019 0.000000 13 H 4.958583 3.775767 0.000000 14 H 4.394151 2.564557 1.817439 0.000000 15 H 3.742358 3.373144 2.954985 2.095460 0.000000 16 H 4.246349 4.493606 2.590670 2.954915 1.817439 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): 4.5220584 3.7584548 2.3769604 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7662359015 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.617291255 A.U. after 11 cycles Convg = 0.3450D-08 -V/T = 2.0017 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=4652799. 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= 2.60D+01 3.19D+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= 8.67D-01 2.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.71D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.33D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-07 1.27D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-09 9.66D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.76D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 3.19D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 59.43 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 -0.036612078 0.004487839 -0.003052536 2 6 -0.001566325 -0.005624072 0.002033954 3 6 0.030954992 0.000910366 0.000110419 4 6 -0.030954979 0.000908648 0.000110065 5 6 0.001566594 -0.005623857 0.002033071 6 6 0.036611927 0.004489381 -0.003054816 7 1 -0.000967152 -0.000230865 -0.000212470 8 1 0.000564621 -0.000131899 0.000005415 9 1 -0.000564741 -0.000131818 0.000005323 10 1 -0.000993211 0.000366862 0.000499839 11 1 0.000967357 -0.000230773 -0.000212591 12 1 0.000993070 0.000366972 0.000499827 13 1 0.001526994 -0.000074554 -0.000036360 14 1 -0.001040837 0.000296242 0.000653535 15 1 0.001040526 0.000296111 0.000653543 16 1 -0.001526757 -0.000074580 -0.000036216 ------------------------------------------------------------------- Cartesian Forces: Max 0.036612078 RMS 0.009945386 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 1.16251 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.958085 1.222221 -0.195833 2 6 0 1.386886 -0.025566 0.409588 3 6 0 1.171234 -1.197516 -0.182457 4 6 0 -1.171167 -1.197564 -0.182510 5 6 0 -1.386885 -0.025653 0.409585 6 6 0 -0.958154 1.222183 -0.195787 7 1 0 1.256858 2.118664 0.323484 8 1 0 1.579918 -0.009430 1.467887 9 1 0 -1.579924 -0.009574 1.467883 10 1 0 -1.152240 1.296381 -1.255127 11 1 0 -1.256944 2.118586 0.323590 12 1 0 1.152125 1.296369 -1.255185 13 1 0 1.308858 -2.126916 0.335387 14 1 0 1.040800 -1.267257 -1.244175 15 1 0 -1.040705 -1.267244 -1.244229 16 1 0 -1.308753 -2.126996 0.335283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451681 0.000000 3 C 2.429144 1.330597 0.000000 4 C 3.223236 2.875377 2.342401 0.000000 5 C 2.724446 2.773772 2.875370 1.330597 0.000000 6 C 1.916239 2.724440 3.223262 2.429141 1.451682 7 H 1.078223 2.149895 3.355646 4.141100 3.405127 8 H 2.161389 1.075880 2.074175 3.421102 3.149950 9 H 3.275173 3.149953 3.421067 2.074175 1.075880 10 H 2.362431 3.311493 3.573329 2.714890 2.138714 11 H 2.445328 3.405088 4.141095 3.355644 2.149893 12 H 1.079526 2.138713 2.714880 3.573236 3.311461 13 H 3.409098 2.104106 1.072793 2.698598 3.418748 14 H 2.702473 2.096783 1.071971 2.454544 3.189068 15 H 3.360318 3.189056 2.454567 1.071971 2.096781 16 H 4.078958 3.418772 2.698579 1.072793 2.104108 6 7 8 9 10 6 C 0.000000 7 H 2.445322 0.000000 8 H 3.275132 2.437788 0.000000 9 H 2.161393 3.726443 3.159841 0.000000 10 H 1.079526 2.995316 4.072424 3.050118 0.000000 11 H 1.078224 2.513802 3.726346 2.437783 1.783068 12 H 2.362436 1.783069 3.050121 4.072429 2.304365 13 H 4.078964 4.245915 2.416562 3.756427 4.506184 14 H 3.360394 3.737472 3.037771 3.975578 3.373690 15 H 2.702461 4.381883 3.975592 3.037770 2.566073 16 H 3.409099 4.960659 3.756501 2.416567 3.778017 11 12 13 14 15 11 H 0.000000 12 H 2.995361 0.000000 13 H 4.960621 3.778010 0.000000 14 H 4.381945 2.566065 1.818209 0.000000 15 H 3.737467 3.373534 2.958829 2.081506 0.000000 16 H 4.245914 4.506100 2.617611 2.958757 1.818209 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): 4.5164345 3.7587423 2.3756820 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7561148716 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.623324367 A.U. after 11 cycles Convg = 0.2979D-08 -V/T = 2.0017 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=4652799. 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= 2.50D+01 2.87D+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= 8.23D-01 1.97D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-03 2.08D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.98D-05 1.52D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-07 1.36D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-09 8.57D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-12 4.95D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-14 2.92D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 58.28 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 -0.038492848 0.003886882 -0.002873049 2 6 -0.002233918 -0.004362059 0.002284855 3 6 0.032084245 0.000244493 -0.000298975 4 6 -0.032084169 0.000242716 -0.000299443 5 6 0.002234093 -0.004361826 0.002283890 6 6 0.038492681 0.003888579 -0.002875320 7 1 -0.001385552 -0.000235680 -0.000171035 8 1 0.000683814 0.000001771 -0.000006154 9 1 -0.000683920 0.000001849 -0.000006250 10 1 -0.000624594 0.000355636 0.000557029 11 1 0.001385753 -0.000235578 -0.000171135 12 1 0.000624467 0.000355689 0.000557018 13 1 0.002197480 -0.000094467 -0.000118502 14 1 -0.000746865 0.000203330 0.000627735 15 1 0.000746579 0.000203196 0.000627722 16 1 -0.002197248 -0.000094531 -0.000118387 ------------------------------------------------------------------- Cartesian Forces: Max 0.038492848 RMS 0.010354131 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 1.45311 # 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 0.934716 1.224312 -0.197371 2 6 0 1.385352 -0.027901 0.410943 3 6 0 1.190690 -1.197438 -0.182609 4 6 0 -1.190623 -1.197487 -0.182663 5 6 0 -1.385351 -0.027988 0.410939 6 6 0 -0.934784 1.224275 -0.197327 7 1 0 1.245771 2.117239 0.322536 8 1 0 1.585116 -0.008887 1.467835 9 1 0 -1.585123 -0.009029 1.467831 10 1 0 -1.155672 1.298909 -1.252275 11 1 0 -1.245856 2.117161 0.322641 12 1 0 1.155556 1.298897 -1.252333 13 1 0 1.326847 -2.127594 0.334290 14 1 0 1.036345 -1.266252 -1.240916 15 1 0 -1.036252 -1.266240 -1.240971 16 1 0 -1.326741 -2.127676 0.334187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463269 0.000000 3 C 2.435285 1.325901 0.000000 4 C 3.222171 2.890665 2.381313 0.000000 5 C 2.705736 2.770704 2.890658 1.325900 0.000000 6 C 1.869499 2.705729 3.222197 2.435282 1.463271 7 H 1.079063 2.151494 3.353400 4.144713 3.395970 8 H 2.171799 1.075774 2.071761 3.441169 3.152946 9 H 3.262455 3.152950 3.441134 2.071761 1.075774 10 H 2.342671 3.314140 3.589060 2.716116 2.140021 11 H 2.412982 3.395931 4.144708 3.353398 2.151493 12 H 1.080406 2.140020 2.716106 3.588967 3.314107 13 H 3.416387 2.101906 1.072806 2.733129 3.430778 14 H 2.702262 2.093790 1.071715 2.466579 3.182222 15 H 3.343151 3.182211 2.466604 1.071715 2.093787 16 H 4.078303 3.430801 2.733108 1.072806 2.101907 6 7 8 9 10 6 C 0.000000 7 H 2.412977 0.000000 8 H 3.262415 2.438704 0.000000 9 H 2.171804 3.721112 3.170239 0.000000 10 H 1.080406 2.986071 4.076917 3.048624 0.000000 11 H 1.079063 2.491626 3.721015 2.438699 1.777085 12 H 2.342675 1.777086 3.048629 4.076921 2.311229 13 H 4.078311 4.245624 2.416723 3.775288 4.518961 14 H 3.343225 3.733129 3.036355 3.973665 3.374184 15 H 2.702249 4.370367 3.973681 3.036354 2.567951 16 H 3.416388 4.963593 3.775359 2.416727 3.779895 11 12 13 14 15 11 H 0.000000 12 H 2.986114 0.000000 13 H 4.963555 3.779888 0.000000 14 H 4.370427 2.567942 1.818675 0.000000 15 H 3.733124 3.374030 2.967763 2.072597 0.000000 16 H 4.245623 4.518877 2.653588 2.967689 1.818675 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): 4.5111196 3.7582968 2.3741823 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7574547880 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.629463600 A.U. after 11 cycles Convg = 0.2406D-08 -V/T = 2.0017 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=4652799. 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= 2.42D+01 2.70D+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= 7.88D-01 1.86D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-03 2.14D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.99D-05 1.55D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-07 1.37D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-09 8.31D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-12 4.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-14 2.74D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 57.21 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 -0.037952276 0.002953663 -0.002481677 2 6 -0.002841583 -0.002993478 0.002298160 3 6 0.031829777 -0.000204140 -0.000625623 4 6 -0.031829660 -0.000205920 -0.000626150 5 6 0.002841660 -0.002993219 0.002297133 6 6 0.037952116 0.002955418 -0.002483816 7 1 -0.001705917 -0.000231805 -0.000115661 8 1 0.000753039 0.000150758 -0.000030827 9 1 -0.000753125 0.000150831 -0.000030923 10 1 -0.000219681 0.000324647 0.000577258 11 1 0.001706100 -0.000231699 -0.000115741 12 1 0.000219581 0.000324641 0.000577253 13 1 0.002820858 -0.000080071 -0.000195899 14 1 -0.000401065 0.000080343 0.000576176 15 1 0.000400816 0.000080203 0.000576143 16 1 -0.002820640 -0.000080172 -0.000195806 ------------------------------------------------------------------- Cartesian Forces: Max 0.037952276 RMS 0.010213751 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= -0.0018158969 Current lowest Hessian eigenvalue = 0.0005952386 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 1.74371 # 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 0.911710 1.225829 -0.198686 2 6 0 1.383443 -0.029446 0.412292 3 6 0 1.210202 -1.197585 -0.182966 4 6 0 -1.210134 -1.197635 -0.183021 5 6 0 -1.383441 -0.029533 0.412288 6 6 0 -0.911778 1.225793 -0.198643 7 1 0 1.232543 2.115747 0.321964 8 1 0 1.590798 -0.007272 1.467577 9 1 0 -1.590805 -0.007414 1.467573 10 1 0 -1.156310 1.301210 -1.249084 11 1 0 -1.232627 2.115670 0.322068 12 1 0 1.156193 1.301198 -1.249142 13 1 0 1.349581 -2.128045 0.332653 14 1 0 1.034370 -1.266145 -1.237778 15 1 0 -1.034279 -1.266134 -1.237833 16 1 0 -1.349473 -2.128128 0.332551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473615 0.000000 3 C 2.441778 1.322457 0.000000 4 C 3.221125 2.906149 2.420336 0.000000 5 C 2.686436 2.766884 2.906142 1.322456 0.000000 6 C 1.823488 2.686430 3.221150 2.441775 1.473617 7 H 1.079798 2.152390 3.351659 4.147310 3.384340 8 H 2.181315 1.075693 2.070264 3.462175 3.155983 9 H 3.249598 3.155987 3.462142 2.070264 1.075693 10 H 2.320716 3.313783 3.602910 2.717281 2.140706 11 H 2.379324 3.384300 4.147304 3.351658 2.152389 12 H 1.081161 2.140705 2.717271 3.602816 3.313749 13 H 3.423817 2.100382 1.072868 2.771953 3.446666 14 H 2.702719 2.091412 1.071562 2.480928 3.177694 15 H 3.328149 3.177685 2.480954 1.071562 2.091410 16 H 4.079729 3.446687 2.771932 1.072868 2.100384 6 7 8 9 10 6 C 0.000000 7 H 2.379320 0.000000 8 H 3.249558 2.438849 0.000000 9 H 2.181319 3.713694 3.181603 0.000000 10 H 1.081161 2.972925 4.079090 3.046556 0.000000 11 H 1.079798 2.465170 3.713597 2.438843 1.771352 12 H 2.320719 1.771353 3.046561 4.079093 2.312503 13 H 4.079737 4.245419 2.417420 3.798814 4.532237 14 H 3.328220 3.729511 3.035345 3.974276 3.374984 15 H 2.702706 4.359881 3.974293 3.035344 2.570267 16 H 3.423818 4.967634 3.798882 2.417424 3.781433 11 12 13 14 15 11 H 0.000000 12 H 2.972966 0.000000 13 H 4.967598 3.781426 0.000000 14 H 4.359938 2.570256 1.818924 0.000000 15 H 3.729508 3.374831 2.981963 2.068649 0.000000 16 H 4.245419 4.532151 2.699054 2.981888 1.818925 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): 4.5067543 3.7563341 2.3722963 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7714996933 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.635447959 A.U. after 11 cycles Convg = 0.1994D-08 -V/T = 2.0017 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=4652799. 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= 2.35D+01 2.63D+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= 7.61D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.66D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.61D-05 1.47D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-07 1.29D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-09 7.41D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.29D-12 4.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-14 2.50D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.26 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 -0.035426515 0.001899567 -0.001982141 2 6 -0.003297006 -0.001785497 0.002123705 3 6 0.030741630 -0.000378639 -0.000835290 4 6 -0.030741494 -0.000380388 -0.000835842 5 6 0.003296998 -0.001785209 0.002122630 6 6 0.035426378 0.001901299 -0.001984049 7 1 -0.001864444 -0.000227836 -0.000058508 8 1 0.000774540 0.000288465 -0.000063728 9 1 -0.000774604 0.000288531 -0.000063821 10 1 0.000125599 0.000281269 0.000560947 11 1 0.001864601 -0.000227734 -0.000058563 12 1 -0.000125670 0.000281208 0.000560947 13 1 0.003336414 -0.000026016 -0.000256507 14 1 -0.000064277 -0.000051360 0.000513348 15 1 0.000064067 -0.000051510 0.000513299 16 1 -0.003336216 -0.000026150 -0.000256430 ------------------------------------------------------------------- Cartesian Forces: Max 0.035426515 RMS 0.009667655 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 2.03431 # 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 0.889488 1.226749 -0.199758 2 6 0 1.381186 -0.030342 0.413578 3 6 0 1.230031 -1.197798 -0.183479 4 6 0 -1.229963 -1.197850 -0.183534 5 6 0 -1.381184 -0.030428 0.413574 6 6 0 -0.889556 1.226715 -0.199716 7 1 0 1.217928 2.114127 0.321769 8 1 0 1.596853 -0.004596 1.467055 9 1 0 -1.596860 -0.004738 1.467049 10 1 0 -1.154635 1.303261 -1.245718 11 1 0 -1.218011 2.114051 0.321873 12 1 0 1.154518 1.303248 -1.245775 13 1 0 1.377273 -2.128028 0.330564 14 1 0 1.034815 -1.267021 -1.234770 15 1 0 -1.034726 -1.267011 -1.234826 16 1 0 -1.377164 -2.128111 0.330463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482642 0.000000 3 C 2.448400 1.319954 0.000000 4 C 3.220406 2.921937 2.459994 0.000000 5 C 2.666950 2.762370 2.921929 1.319954 0.000000 6 C 1.779044 2.666944 3.220431 2.448397 1.482643 7 H 1.080418 2.152633 3.350264 4.149300 3.370895 8 H 2.189713 1.075634 2.069433 3.484133 3.158986 9 H 3.236778 3.158990 3.484100 2.069434 1.075633 10 H 2.297460 3.310914 3.615284 2.718356 2.140864 11 H 2.345411 3.370853 4.149293 3.350263 2.152632 12 H 1.081779 2.140863 2.718346 3.615189 3.310879 13 H 3.431283 2.099331 1.072962 2.815530 3.466396 14 H 2.703934 2.089593 1.071501 2.497820 3.175414 15 H 3.315539 3.175408 2.497847 1.071501 2.089591 16 H 4.083373 3.466416 2.815508 1.072962 2.099332 6 7 8 9 10 6 C 0.000000 7 H 2.345408 0.000000 8 H 3.236739 2.438084 0.000000 9 H 2.189717 3.704631 3.193713 0.000000 10 H 1.081779 2.956953 4.079254 3.043933 0.000000 11 H 1.080418 2.435939 3.704533 2.438077 1.765995 12 H 2.297463 1.765995 3.043939 4.079256 2.309153 13 H 4.083382 4.245155 2.418426 3.826935 4.546314 14 H 3.315608 3.726728 3.034709 3.977299 3.376413 15 H 2.703922 4.350808 3.977317 3.034709 2.573091 16 H 3.431284 4.973044 3.827001 2.418431 3.782615 11 12 13 14 15 11 H 0.000000 12 H 2.956994 0.000000 13 H 4.973007 3.782607 0.000000 14 H 4.350863 2.573078 1.819034 0.000000 15 H 3.726725 3.376261 3.001589 2.069541 0.000000 16 H 4.245155 4.546226 2.754438 3.001513 1.819034 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): 4.5038940 3.7517173 2.3697016 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7936131322 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.641080789 A.U. after 11 cycles Convg = 0.1919D-08 -V/T = 2.0017 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=4652799. 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= 2.30D+01 2.58D+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= 7.40D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.60D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.11D-05 1.43D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-07 1.33D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-09 7.85D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-12 4.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-14 2.67D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.44 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 -0.031288483 0.000881095 -0.001457351 2 6 -0.003515084 -0.000847007 0.001834497 3 6 0.029168463 -0.000320713 -0.000938014 4 6 -0.029168326 -0.000322410 -0.000938572 5 6 0.003515011 -0.000846703 0.001833388 6 6 0.031288375 0.000882735 -0.001458951 7 1 -0.001837492 -0.000228089 -0.000007510 8 1 0.000755480 0.000396703 -0.000097650 9 1 -0.000755524 0.000396758 -0.000097739 10 1 0.000356938 0.000228135 0.000514744 11 1 0.001837624 -0.000227999 -0.000007533 12 1 -0.000356984 0.000228026 0.000514744 13 1 0.003707026 0.000065326 -0.000295492 14 1 0.000234290 -0.000175432 0.000448463 15 1 -0.000234461 -0.000175589 0.000448401 16 1 -0.003706852 0.000065165 -0.000295424 ------------------------------------------------------------------- Cartesian Forces: Max 0.031288483 RMS 0.008824246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 2.32491 # 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 0.868581 1.227068 -0.200580 2 6 0 1.378659 -0.030721 0.414770 3 6 0 1.250528 -1.197943 -0.184116 4 6 0 -1.250460 -1.197996 -0.184171 5 6 0 -1.378657 -0.030807 0.414764 6 6 0 -0.868649 1.227035 -0.200539 7 1 0 1.202862 2.112295 0.321937 8 1 0 1.603202 -0.000912 1.466239 9 1 0 -1.603210 -0.001054 1.466232 10 1 0 -1.151307 1.305001 -1.242320 11 1 0 -1.202943 2.112219 0.322041 12 1 0 1.151189 1.304987 -1.242377 13 1 0 1.410192 -2.127251 0.328116 14 1 0 1.037706 -1.268952 -1.231885 15 1 0 -1.037617 -1.268943 -1.231940 16 1 0 -1.410082 -2.127336 0.328015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490258 0.000000 3 C 2.454961 1.318138 0.000000 4 C 3.220487 2.938286 2.500988 0.000000 5 C 2.647825 2.757316 2.938278 1.318137 0.000000 6 C 1.737230 2.647819 3.220512 2.454958 1.490259 7 H 1.080923 2.152218 3.349035 4.151260 3.356448 8 H 2.196790 1.075591 2.069041 3.507171 3.161958 9 H 3.224328 3.161960 3.507137 2.069042 1.075590 10 H 2.274037 3.306180 3.626753 2.719284 2.140560 11 H 2.312539 3.356406 4.151252 3.349034 2.152217 12 H 1.082258 2.140560 2.719273 3.626658 3.306144 13 H 3.438651 2.098557 1.073074 2.864442 3.490024 14 H 2.705976 2.088285 1.071520 2.517626 3.175416 15 H 3.305657 3.175411 2.517655 1.071520 2.088282 16 H 4.089467 3.490042 2.864419 1.073074 2.098558 6 7 8 9 10 6 C 0.000000 7 H 2.312536 0.000000 8 H 3.224290 2.436256 0.000000 9 H 2.196795 3.694549 3.206411 0.000000 10 H 1.082258 2.939512 4.077869 3.040765 0.000000 11 H 1.080923 2.405805 3.694450 2.436249 1.761105 12 H 2.274039 1.761106 3.040771 4.077870 2.302497 13 H 4.089478 4.244617 2.419482 3.859613 4.561568 14 H 3.305724 3.724845 3.034399 3.982692 3.378923 15 H 2.705965 4.343622 3.982712 3.034398 2.576475 16 H 3.438651 4.980159 3.859677 2.419486 3.783366 11 12 13 14 15 11 H 0.000000 12 H 2.939553 0.000000 13 H 4.980123 3.783357 0.000000 14 H 4.343675 2.576461 1.819073 0.000000 15 H 3.724843 3.378773 3.026919 2.075323 0.000000 16 H 4.244617 4.561479 2.820275 3.026843 1.819073 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): 4.5029951 3.7428834 2.3658877 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8112948536 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.646215289 A.U. after 11 cycles Convg = 0.1996D-08 -V/T = 2.0016 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=4652799. 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= 2.26D+01 2.53D+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= 7.22D-01 1.62D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.52D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-07 1.28D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-09 7.41D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-12 4.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-14 2.58D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.74 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 -0.025918725 0.000007381 -0.000968824 2 6 -0.003422211 -0.000204012 0.001502420 3 6 0.027308530 -0.000109340 -0.000957335 4 6 -0.027308404 -0.000110968 -0.000957892 5 6 0.003422095 -0.000203711 0.001501294 6 6 0.025918649 0.000008873 -0.000970062 7 1 -0.001638313 -0.000230496 0.000032470 8 1 0.000704264 0.000464297 -0.000124792 9 1 -0.000704290 0.000464339 -0.000124875 10 1 0.000457166 0.000166356 0.000445669 11 1 0.001638425 -0.000230423 0.000032485 12 1 -0.000457196 0.000166206 0.000445665 13 1 0.003910333 0.000185537 -0.000313412 14 1 0.000486542 -0.000279616 0.000385303 15 1 -0.000486678 -0.000279778 0.000385232 16 1 -0.003910187 0.000185357 -0.000313348 ------------------------------------------------------------------- Cartesian Forces: Max 0.027308530 RMS 0.007781375 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 = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 2.61546 # 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 0.849692 1.226799 -0.201154 2 6 0 1.376023 -0.030709 0.415857 3 6 0 1.272093 -1.197906 -0.184858 4 6 0 -1.272025 -1.197960 -0.184914 5 6 0 -1.376022 -0.030794 0.415850 6 6 0 -0.849761 1.226767 -0.201114 7 1 0 1.188426 2.110181 0.322437 8 1 0 1.609775 0.003670 1.465145 9 1 0 -1.609783 0.003529 1.465138 10 1 0 -1.147108 1.306320 -1.239036 11 1 0 -1.188506 2.110106 0.322541 12 1 0 1.146990 1.306305 -1.239094 13 1 0 1.448586 -2.125387 0.325407 14 1 0 1.043229 -1.271990 -1.229118 15 1 0 -1.043141 -1.271983 -1.229175 16 1 0 -1.448475 -2.125474 0.325307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496347 0.000000 3 C 2.461276 1.316818 0.000000 4 C 3.222018 2.955597 2.544117 0.000000 5 C 2.629836 2.752045 2.955590 1.316817 0.000000 6 C 1.699453 2.629831 3.222043 2.461273 1.496348 7 H 1.081319 2.151123 3.347803 4.153915 3.341989 8 H 2.202345 1.075559 2.068894 3.531484 3.164994 9 H 3.212777 3.164996 3.531450 2.068895 1.075558 10 H 2.251829 3.300380 3.637990 2.719963 2.139843 11 H 2.282267 3.341946 4.153907 3.347803 2.151121 12 H 1.082602 2.139842 2.719951 3.637894 3.300343 13 H 3.445736 2.097886 1.073193 2.919293 3.517657 14 H 2.708895 2.087456 1.071610 2.540914 3.177934 15 H 3.299023 3.177931 2.540944 1.071610 2.087454 16 H 4.098349 3.517674 2.919270 1.073193 2.097887 6 7 8 9 10 6 C 0.000000 7 H 2.282264 0.000000 8 H 3.212740 2.433250 0.000000 9 H 2.202348 3.684253 3.219558 0.000000 10 H 1.082602 2.922175 4.075524 3.037085 0.000000 11 H 1.081319 2.376932 3.684154 2.433242 1.756789 12 H 2.251831 1.756790 3.037093 4.075523 2.294099 13 H 4.098361 4.243552 2.420304 3.896780 4.578399 14 H 3.299089 3.723907 3.034359 3.990543 3.383099 15 H 2.708884 4.338942 3.990566 3.034359 2.580417 16 H 3.445736 4.989391 3.896842 2.420308 3.783544 11 12 13 14 15 11 H 0.000000 12 H 2.922216 0.000000 13 H 4.989356 3.783535 0.000000 14 H 4.338993 2.580401 1.819108 0.000000 15 H 3.723906 3.382949 3.058387 2.086370 0.000000 16 H 4.243551 4.578307 2.897061 3.058310 1.819108 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): 4.5044046 3.7278217 2.3601437 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8024832346 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.650758149 A.U. after 11 cycles Convg = 0.2148D-08 -V/T = 2.0016 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=4652799. 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= 2.22D+01 2.50D+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= 7.07D-01 1.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.40D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.12D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-07 1.23D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-09 6.99D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.97D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-14 2.52D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 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 -0.019830708 -0.000649654 -0.000561461 2 6 -0.002966378 0.000155538 0.001187720 3 6 0.025266869 0.000171658 -0.000915115 4 6 -0.025266760 0.000170117 -0.000915672 5 6 0.002966239 0.000155806 0.001186602 6 6 0.019830663 -0.000648348 -0.000562308 7 1 -0.001312542 -0.000228322 0.000057843 8 1 0.000629578 0.000485511 -0.000137803 9 1 -0.000629590 0.000485536 -0.000137880 10 1 0.000439474 0.000098536 0.000360337 11 1 0.001312640 -0.000228270 0.000057899 12 1 -0.000439496 0.000098355 0.000360323 13 1 0.003932438 0.000320688 -0.000314015 14 1 0.000694732 -0.000353742 0.000323779 15 1 -0.000694837 -0.000353907 0.000323702 16 1 -0.003932321 0.000320498 -0.000313952 ------------------------------------------------------------------- Cartesian Forces: Max 0.025266869 RMS 0.006654086 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 = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 2.90592 # 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 0.833682 1.225982 -0.201501 2 6 0 1.373578 -0.030436 0.416856 3 6 0 1.295052 -1.197593 -0.185695 4 6 0 -1.294984 -1.197648 -0.185751 5 6 0 -1.373576 -0.030521 0.416848 6 6 0 -0.833751 1.225951 -0.201461 7 1 0 1.175775 2.107782 0.323190 8 1 0 1.616471 0.008934 1.463863 9 1 0 -1.616479 0.008793 1.463855 10 1 0 -1.142887 1.307060 -1.236042 11 1 0 -1.175854 2.107708 0.323295 12 1 0 1.142769 1.307042 -1.236100 13 1 0 1.492342 -2.122122 0.322553 14 1 0 1.051742 -1.276110 -1.226516 15 1 0 -1.051656 -1.276105 -1.226573 16 1 0 -1.492229 -2.122210 0.322453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500813 0.000000 3 C 2.467150 1.315860 0.000000 4 C 3.225748 2.974347 2.590036 0.000000 5 C 2.614029 2.747154 2.974339 1.315860 0.000000 6 C 1.667433 2.614024 3.225774 2.467148 1.500814 7 H 1.081619 2.149390 3.346445 4.158069 3.328710 8 H 2.206219 1.075533 2.068830 3.557195 3.168308 9 H 3.202850 3.168309 3.557161 2.068830 1.075533 10 H 2.232415 3.294474 3.649666 2.720258 2.138781 11 H 2.256344 3.328666 4.158060 3.346445 2.149388 12 H 1.082821 2.138780 2.720245 3.649568 3.294436 13 H 3.452284 2.097176 1.073309 2.980304 3.549249 14 H 2.712687 2.087092 1.071762 2.568359 3.183442 15 H 3.296318 3.183442 2.568390 1.071762 2.087090 16 H 4.110327 3.549265 2.980280 1.073309 2.097177 6 7 8 9 10 6 C 0.000000 7 H 2.256342 0.000000 8 H 3.202815 2.429097 0.000000 9 H 2.206222 3.674718 3.232949 0.000000 10 H 1.082821 2.906640 4.072920 3.033023 0.000000 11 H 1.081618 2.351629 3.674619 2.429088 1.753185 12 H 2.232417 1.753186 3.033031 4.072917 2.285657 13 H 4.110340 4.241734 2.420619 3.938037 4.597057 14 H 3.296381 3.723936 3.034534 4.001059 3.389580 15 H 2.712678 4.337500 4.001083 3.034533 2.584792 16 H 3.452284 5.001108 3.938097 2.420622 3.782967 11 12 13 14 15 11 H 0.000000 12 H 2.906681 0.000000 13 H 5.001073 3.782957 0.000000 14 H 4.337548 2.584772 1.819197 0.000000 15 H 3.723937 3.389430 3.096362 2.103397 0.000000 16 H 4.241733 4.596963 2.984571 3.096285 1.819198 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): 4.5082994 3.7043364 2.3516398 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7362443262 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.654684584 A.U. after 11 cycles Convg = 0.2252D-08 -V/T = 2.0015 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=4652799. 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= 2.20D+01 2.47D+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= 6.94D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-07 1.17D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-09 6.60D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-12 3.85D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 2.46D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.71 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 -0.013776054 -0.001056702 -0.000265372 2 6 -0.002148713 0.000270982 0.000933493 3 6 0.023107793 0.000448357 -0.000829075 4 6 -0.023107701 0.000446921 -0.000829637 5 6 0.002148569 0.000271187 0.000932411 6 6 0.013776035 -0.001055595 -0.000265838 7 1 -0.000933475 -0.000214545 0.000065607 8 1 0.000541287 0.000460861 -0.000131188 9 1 -0.000541291 0.000460867 -0.000131258 10 1 0.000342332 0.000030599 0.000267501 11 1 0.000933567 -0.000214513 0.000065704 12 1 -0.000342354 0.000030396 0.000267472 13 1 0.003770793 0.000449648 -0.000301842 14 1 0.000862596 -0.000388879 0.000261941 15 1 -0.000862676 -0.000389041 0.000261862 16 1 -0.003770706 0.000449457 -0.000301781 ------------------------------------------------------------------- Cartesian Forces: Max 0.023107793 RMS 0.005584547 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 = 0.29034 NET REACTION COORDINATE UP TO THIS POINT = 3.19626 # 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 0.821288 1.224707 -0.201660 2 6 0 1.371777 -0.030048 0.417801 3 6 0 1.319458 -1.196943 -0.186609 4 6 0 -1.319390 -1.197000 -0.186666 5 6 0 -1.371777 -0.030133 0.417793 6 6 0 -0.821357 1.224677 -0.201621 7 1 0 1.165870 2.105209 0.324032 8 1 0 1.623119 0.014500 1.462584 9 1 0 -1.623127 0.014359 1.462575 10 1 0 -1.139397 1.307060 -1.233523 11 1 0 -1.165949 2.105134 0.324139 12 1 0 1.139279 1.307039 -1.233582 13 1 0 1.540421 -2.117289 0.319692 14 1 0 1.063632 -1.281091 -1.224196 15 1 0 -1.063547 -1.281088 -1.224253 16 1 0 -1.540307 -2.117380 0.319592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503722 0.000000 3 C 2.472405 1.315178 0.000000 4 C 3.232242 2.994919 2.638848 0.000000 5 C 2.601515 2.743554 2.994911 1.315178 0.000000 6 C 1.642646 2.601511 3.232268 2.472403 1.503723 7 H 1.081838 2.147210 3.344929 4.164362 3.317850 8 H 2.208447 1.075512 2.068730 3.584148 3.172220 9 H 3.195275 3.172219 3.584113 2.068730 1.075512 10 H 2.217163 3.289488 3.662244 2.720041 2.137506 11 H 2.236231 3.317805 4.164352 3.344930 2.147209 12 H 1.082939 2.137504 2.720026 3.662143 3.289448 13 H 3.458018 2.096339 1.073406 3.046612 3.584234 14 H 2.717229 2.087155 1.071967 2.600448 3.192528 15 H 3.298077 3.192530 2.600480 1.071967 2.087153 16 H 4.125334 3.584248 3.046588 1.073406 2.096340 6 7 8 9 10 6 C 0.000000 7 H 2.236229 0.000000 8 H 3.195241 2.424137 0.000000 9 H 2.208450 3.666938 3.246246 0.000000 10 H 1.082939 2.894353 4.070774 3.028863 0.000000 11 H 1.081838 2.331819 3.666838 2.424126 1.750411 12 H 2.217164 1.750412 3.028872 4.070770 2.278676 13 H 4.125348 4.239079 2.420241 3.982228 4.617366 14 H 3.298138 3.724847 3.034858 4.014424 3.398816 15 H 2.717221 4.339873 4.014451 3.034858 2.589276 16 H 3.458019 5.015343 3.982286 2.420244 3.781492 11 12 13 14 15 11 H 0.000000 12 H 2.894395 0.000000 13 H 5.015308 3.781480 0.000000 14 H 4.339919 2.589253 1.819379 0.000000 15 H 3.724850 3.398666 3.140644 2.127179 0.000000 16 H 4.239079 4.617269 3.080728 3.140566 1.819380 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): 4.5145643 3.6709185 2.3397307 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5812857524 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.658043934 A.U. after 10 cycles Convg = 0.9796D-08 -V/T = 2.0014 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=4652799. 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= 2.17D+01 2.45D+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= 6.80D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.07D-03 2.12D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.32D-07 1.10D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-09 6.77D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-12 3.68D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 2.41D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008637801 -0.001235744 -0.000089080 2 6 -0.001074722 0.000217736 0.000758269 3 6 0.020897893 0.000670477 -0.000718077 4 6 -0.020897815 0.000669163 -0.000718650 5 6 0.001074585 0.000217854 0.000757256 6 6 0.008637801 -0.001234818 -0.000089217 7 1 -0.000586277 -0.000187504 0.000055125 8 1 0.000451008 0.000400506 -0.000104388 9 1 -0.000451009 0.000400493 -0.000104451 10 1 0.000220354 -0.000029037 0.000179998 11 1 0.000586366 -0.000187490 0.000055258 12 1 -0.000220382 -0.000029252 0.000179955 13 1 0.003449066 0.000544094 -0.000279576 14 1 0.000989475 -0.000380119 0.000198591 15 1 -0.000989534 -0.000380273 0.000198512 16 1 -0.003449008 0.000543913 -0.000279523 ------------------------------------------------------------------- Cartesian Forces: Max 0.020897893 RMS 0.004698752 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 = 0.29026 NET REACTION COORDINATE UP TO THIS POINT = 3.48652 # 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 0.812610 1.223092 -0.201700 2 6 0 1.371111 -0.029679 0.418744 3 6 0 1.345000 -1.195943 -0.187572 4 6 0 -1.344932 -1.196001 -0.187630 5 6 0 -1.371110 -0.029764 0.418734 6 6 0 -0.812679 1.223063 -0.201661 7 1 0 1.159003 2.102652 0.324716 8 1 0 1.629515 0.019909 1.461561 9 1 0 -1.629523 0.019768 1.461551 10 1 0 -1.137003 1.306244 -1.231599 11 1 0 -1.159080 2.102578 0.324825 12 1 0 1.136883 1.306220 -1.231658 13 1 0 1.590732 -2.111033 0.316961 14 1 0 1.079061 -1.286452 -1.222329 15 1 0 -1.078977 -1.286451 -1.222388 16 1 0 -1.590617 -2.111127 0.316862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505426 0.000000 3 C 2.476967 1.314713 0.000000 4 C 3.241480 3.017430 2.689932 0.000000 5 C 2.592917 2.742221 3.017422 1.314713 0.000000 6 C 1.625289 2.592914 3.241507 2.476966 1.505427 7 H 1.082002 2.144917 3.343316 4.172925 3.310214 8 H 2.209393 1.075499 2.068546 3.611869 3.177059 9 H 3.190361 3.177058 3.611834 2.068546 1.075499 10 H 2.206489 3.286176 3.675768 2.719253 2.136193 11 H 2.222226 3.310168 4.172914 3.343318 2.144915 12 H 1.082995 2.136191 2.719236 3.675665 3.286134 13 H 3.462784 2.095382 1.073465 3.116090 3.621402 14 H 2.722221 2.087556 1.072211 2.637144 3.205572 15 H 3.304196 3.205576 2.637177 1.072212 2.087554 16 H 4.142634 3.621414 3.116066 1.073465 2.095383 6 7 8 9 10 6 C 0.000000 7 H 2.222224 0.000000 8 H 3.190328 2.419011 0.000000 9 H 2.209395 3.661513 3.259037 0.000000 10 H 1.082995 2.885832 4.069568 3.025004 0.000000 11 H 1.082002 2.318084 3.661412 2.419000 1.748454 12 H 2.206491 1.748454 3.025013 4.069562 2.273886 13 H 4.142650 4.235752 2.419200 4.027461 4.638573 14 H 3.304256 3.726361 3.035266 4.030614 3.410733 15 H 2.722216 4.346045 4.030643 3.035265 2.593361 16 H 3.462784 5.031541 4.027518 2.419202 3.779143 11 12 13 14 15 11 H 0.000000 12 H 2.885875 0.000000 13 H 5.031506 3.779129 0.000000 14 H 4.346089 2.593333 1.819658 0.000000 15 H 3.726366 3.410582 3.190122 2.158038 0.000000 16 H 4.235752 4.638473 3.181350 3.190044 1.819658 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): 4.5227827 3.6278519 2.3243819 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3228260709 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.660931313 A.U. after 10 cycles Convg = 0.9186D-08 -V/T = 2.0014 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=4652799. 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= 2.16D+01 2.44D+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= 6.68D-01 1.55D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-03 2.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.02D-05 1.16D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.21D-07 1.04D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.72D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-12 3.49D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 2.33D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.21 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 -0.004991493 -0.001269070 -0.000011008 2 6 0.000039575 0.000098243 0.000651812 3 6 0.018718666 0.000825930 -0.000604683 4 6 -0.018718599 0.000824749 -0.000605271 5 6 -0.000039697 0.000098264 0.000650897 6 6 0.004991508 -0.001268286 -0.000010892 7 1 -0.000331974 -0.000153381 0.000031053 8 1 0.000368891 0.000324174 -0.000064812 9 1 -0.000368895 0.000324145 -0.000064869 10 1 0.000121585 -0.000073854 0.000110335 11 1 0.000332061 -0.000153377 0.000031211 12 1 -0.000121621 -0.000074074 0.000110280 13 1 0.003027619 0.000580778 -0.000247944 14 1 0.001070939 -0.000332359 0.000135935 15 1 -0.001070981 -0.000332498 0.000135859 16 1 -0.003027584 0.000580615 -0.000247904 ------------------------------------------------------------------- Cartesian Forces: Max 0.018718666 RMS 0.004029310 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 = 0.29033 NET REACTION COORDINATE UP TO THIS POINT = 3.77685 # 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 0.806956 1.221224 -0.201686 2 6 0 1.371872 -0.029401 0.419726 3 6 0 1.371226 -1.194610 -0.188552 4 6 0 -1.371158 -1.194670 -0.188610 5 6 0 -1.371872 -0.029487 0.419715 6 6 0 -0.807024 1.221196 -0.201647 7 1 0 1.154646 2.100272 0.325005 8 1 0 1.635501 0.024827 1.461003 9 1 0 -1.635510 0.024685 1.460992 10 1 0 -1.135556 1.304647 -1.230257 11 1 0 -1.154721 2.100198 0.325117 12 1 0 1.135436 1.304619 -1.230317 13 1 0 1.641012 -2.103773 0.314442 14 1 0 1.097863 -1.291583 -1.221065 15 1 0 -1.097779 -1.291585 -1.221126 16 1 0 -1.640896 -2.103869 0.314343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506435 0.000000 3 C 2.480892 1.314425 0.000000 4 C 3.252828 3.041733 2.742384 0.000000 5 C 2.587992 2.743744 3.041724 1.314425 0.000000 6 C 1.613980 2.587989 3.252855 2.480892 1.506436 7 H 1.082136 2.142817 3.341690 4.183315 3.305772 8 H 2.209613 1.075499 2.068308 3.639834 3.183005 9 H 3.187764 3.183003 3.639799 2.068307 1.075499 10 H 2.199606 3.284711 3.689904 2.717926 2.134986 11 H 2.213209 3.305725 4.183303 3.341693 2.142815 12 H 1.083022 2.134984 2.717906 3.689798 3.284667 13 H 3.466647 2.094407 1.073483 3.186330 3.659401 14 H 2.727262 2.088153 1.072481 2.677950 3.222520 15 H 3.313831 3.222527 2.677984 1.072482 2.088152 16 H 4.161071 3.659412 3.186305 1.073483 2.094407 6 7 8 9 10 6 C 0.000000 7 H 2.213207 0.000000 8 H 3.187732 2.414371 0.000000 9 H 2.209614 3.658346 3.271011 0.000000 10 H 1.083022 2.880431 4.069346 3.021767 0.000000 11 H 1.082135 2.309367 3.658243 2.414358 1.747128 12 H 2.199608 1.747129 3.021777 4.069339 2.270992 13 H 4.161087 4.232098 2.417761 4.071917 4.659694 14 H 3.313890 3.728034 3.035701 4.049360 3.424712 15 H 2.727259 4.355299 4.049392 3.035700 2.596522 16 H 3.466648 5.048759 4.071972 2.417762 3.776128 11 12 13 14 15 11 H 0.000000 12 H 2.880476 0.000000 13 H 5.048723 3.776112 0.000000 14 H 4.355340 2.596490 1.820013 0.000000 15 H 3.728042 3.424559 3.243238 2.195641 0.000000 16 H 4.232099 4.659591 3.281908 3.243160 1.820013 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): 4.5325186 3.5771764 2.3062303 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9714304143 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.663439540 A.U. after 10 cycles Convg = 0.8477D-08 -V/T = 2.0014 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=4652799. 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= 2.15D+01 2.42D+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= 6.55D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 9.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 6.85D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-12 3.30D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 2.24D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.13 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 -0.002784618 -0.001253463 0.000009025 2 6 0.000970032 -0.000006818 0.000587501 3 6 0.016642560 0.000933656 -0.000506014 4 6 -0.016642500 0.000932615 -0.000506620 5 6 -0.000970140 -0.000006887 0.000586700 6 6 0.002784643 -0.001252783 0.000009319 7 1 -0.000179667 -0.000121216 0.000002302 8 1 0.000298477 0.000251417 -0.000024346 9 1 -0.000298487 0.000251377 -0.000024397 10 1 0.000064173 -0.000103303 0.000062647 11 1 0.000179752 -0.000121219 0.000002478 12 1 -0.000064215 -0.000103521 0.000062583 13 1 0.002582235 0.000561119 -0.000209904 14 1 0.001105879 -0.000260915 0.000079340 15 1 -0.001105906 -0.000261035 0.000079269 16 1 -0.002582219 0.000560977 -0.000209885 ------------------------------------------------------------------- Cartesian Forces: Max 0.016642560 RMS 0.003519316 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 = 0.29047 NET REACTION COORDINATE UP TO THIS POINT = 4.06731 # 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 0.803336 1.219112 -0.201667 2 6 0 1.374060 -0.029218 0.420779 3 6 0 1.397789 -1.192956 -0.189531 4 6 0 -1.397721 -1.193017 -0.189591 5 6 0 -1.374059 -0.029303 0.420766 6 6 0 -0.803405 1.219085 -0.201627 7 1 0 1.151910 2.098110 0.324765 8 1 0 1.640974 0.029145 1.461009 9 1 0 -1.640982 0.029002 1.460997 10 1 0 -1.134653 1.302347 -1.229401 11 1 0 -1.151984 2.098036 0.324880 12 1 0 1.134532 1.302315 -1.229463 13 1 0 1.689755 -2.095961 0.312151 14 1 0 1.119675 -1.295975 -1.220481 15 1 0 -1.119592 -1.295979 -1.220543 16 1 0 -1.689639 -2.096059 0.312053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507147 0.000000 3 C 2.484269 1.314278 0.000000 4 C 3.265450 3.067531 2.795510 0.000000 5 C 2.585926 2.748119 3.067523 1.314278 0.000000 6 C 1.606741 2.585923 3.265478 2.484270 1.507148 7 H 1.082253 2.141050 3.340070 4.194842 3.303880 8 H 2.209559 1.075513 2.068079 3.667673 3.189976 9 H 3.186770 3.189972 3.667636 2.068078 1.075513 10 H 2.195215 3.284783 3.704205 2.716111 2.133931 11 H 2.207495 3.303831 4.194829 3.340075 2.141047 12 H 1.083041 2.133929 2.716089 3.704096 3.284737 13 H 3.469792 2.093535 1.073474 3.255696 3.697273 14 H 2.731980 2.088808 1.072762 2.722245 3.242971 15 H 3.325874 3.242980 2.722280 1.072763 2.088807 16 H 4.179616 3.697283 3.255671 1.073474 2.093535 6 7 8 9 10 6 C 0.000000 7 H 2.207494 0.000000 8 H 3.186739 2.410571 0.000000 9 H 2.209560 3.656840 3.281956 0.000000 10 H 1.083041 2.876985 4.069823 3.019275 0.000000 11 H 1.082253 2.303894 3.656735 2.410556 1.746199 12 H 2.195216 1.746200 3.019286 4.069813 2.269185 13 H 4.179634 4.228435 2.416263 4.114501 4.679975 14 H 3.325933 3.729428 3.036130 4.070273 3.439964 15 H 2.731979 4.366639 4.070307 3.036129 2.598385 16 H 3.469793 5.066125 4.114556 2.416263 3.772699 11 12 13 14 15 11 H 0.000000 12 H 2.877032 0.000000 13 H 5.066088 3.772682 0.000000 14 H 4.366679 2.598348 1.820421 0.000000 15 H 3.729439 3.439809 3.298720 2.239267 0.000000 16 H 4.228436 4.679868 3.379393 3.298642 1.820421 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): 4.5436081 3.5214799 2.2861950 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5533365391 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.665635175 A.U. after 10 cycles Convg = 0.7756D-08 -V/T = 2.0014 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=4652799. 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= 2.13D+01 2.41D+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= 6.43D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-03 1.90D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-07 9.20D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.93D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-12 3.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 2.16D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001577977 -0.001241368 0.000003540 2 6 0.001596964 -0.000071697 0.000543659 3 6 0.014714829 0.001014949 -0.000426746 4 6 -0.014714772 0.001014048 -0.000427372 5 6 -0.001597060 -0.000071835 0.000542976 6 6 0.001578010 -0.001240763 0.000003964 7 1 -0.000101387 -0.000096391 -0.000023502 8 1 0.000236706 0.000191446 0.000008875 9 1 -0.000236723 0.000191397 0.000008830 10 1 0.000039312 -0.000121330 0.000032662 11 1 0.000101468 -0.000096397 -0.000023315 12 1 -0.000039361 -0.000121543 0.000032591 13 1 0.002168786 0.000508169 -0.000171297 14 1 0.001100777 -0.000183317 0.000033251 15 1 -0.001100793 -0.000183416 0.000033183 16 1 -0.002168781 0.000508048 -0.000171300 ------------------------------------------------------------------- Cartesian Forces: Max 0.014714829 RMS 0.003102324 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 4.35789 # 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 0.800947 1.216719 -0.201671 2 6 0 1.377449 -0.029103 0.421919 3 6 0 1.424488 -1.190973 -0.190506 4 6 0 -1.424419 -1.191036 -0.190567 5 6 0 -1.377449 -0.029189 0.421906 6 6 0 -0.801016 1.216694 -0.201630 7 1 0 1.150052 2.096119 0.323962 8 1 0 1.645792 0.032884 1.461599 9 1 0 -1.645801 0.032740 1.461587 10 1 0 -1.133943 1.299402 -1.228926 11 1 0 -1.150124 2.096045 0.324083 12 1 0 1.133821 1.299365 -1.228989 13 1 0 1.736328 -2.087905 0.310071 14 1 0 1.144115 -1.299312 -1.220589 15 1 0 -1.144032 -1.299318 -1.220652 16 1 0 -1.736212 -2.088006 0.309972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507744 0.000000 3 C 2.487149 1.314237 0.000000 4 C 3.278668 3.094462 2.848907 0.000000 5 C 2.585835 2.754899 3.094453 1.314236 0.000000 6 C 1.601963 2.585833 3.278696 2.487151 1.507745 7 H 1.082363 2.139597 3.338408 4.206903 3.303754 8 H 2.209456 1.075539 2.067910 3.695109 3.197625 9 H 3.186661 3.197621 3.695072 2.067909 1.075539 10 H 2.192234 3.285926 3.718313 2.713825 2.133001 11 H 2.203703 3.303703 4.206889 3.338413 2.139595 12 H 1.083059 2.132998 2.713801 3.718200 3.285877 13 H 3.472371 2.092838 1.073457 3.323452 3.734492 14 H 2.736124 2.089428 1.073041 2.769484 3.266388 15 H 3.339418 3.266398 2.769519 1.073042 2.089428 16 H 4.197638 3.734501 3.323427 1.073457 2.092838 6 7 8 9 10 6 C 0.000000 7 H 2.203702 0.000000 8 H 3.186629 2.407679 0.000000 9 H 2.209457 3.656299 3.291594 0.000000 10 H 1.083060 2.874518 4.070617 3.017497 0.000000 11 H 1.082363 2.300176 3.656190 2.407662 1.745490 12 H 2.192235 1.745491 3.017508 4.070606 2.267764 13 H 4.197657 4.224923 2.414946 4.154747 4.699023 14 H 3.339476 3.730232 3.036538 4.092929 3.455855 15 H 2.736125 4.379229 4.092964 3.036537 2.598752 16 H 3.472373 5.083072 4.154801 2.414945 3.769014 11 12 13 14 15 11 H 0.000000 12 H 2.874567 0.000000 13 H 5.083035 3.768994 0.000000 14 H 4.379269 2.598710 1.820856 0.000000 15 H 3.730245 3.455696 3.355810 2.288148 0.000000 16 H 4.224924 4.698912 3.472540 3.355732 1.820856 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): 4.5561302 3.4629775 2.2651212 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0962958548 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.667563376 A.U. after 10 cycles Convg = 0.7041D-08 -V/T = 2.0014 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=4652799. 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= 2.12D+01 2.41D+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= 6.32D-01 1.53D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.34D-05 1.04D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.93D-07 9.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-09 6.91D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-12 3.05D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-14 2.12D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000938149 -0.001235448 -0.000012933 2 6 0.001915365 -0.000107958 0.000510850 3 6 0.012958434 0.001077912 -0.000364038 4 6 -0.012958376 0.001077145 -0.000364687 5 6 -0.001915453 -0.000108146 0.000510280 6 6 0.000938184 -0.001234896 -0.000012408 7 1 -0.000064101 -0.000079339 -0.000043188 8 1 0.000178561 0.000143813 0.000033241 9 1 -0.000178584 0.000143760 0.000033202 10 1 0.000031069 -0.000132193 0.000014126 11 1 0.000064180 -0.000079346 -0.000042992 12 1 -0.000031124 -0.000132402 0.000014049 13 1 0.001811713 0.000445199 -0.000136574 14 1 0.001067149 -0.000111561 -0.000001131 15 1 -0.001067154 -0.000111638 -0.000001196 16 1 -0.001811715 0.000445097 -0.000136599 ------------------------------------------------------------------- Cartesian Forces: Max 0.012958434 RMS 0.002740865 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 4.64852 # 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 0.799284 1.214017 -0.201720 2 6 0 1.381711 -0.029042 0.423167 3 6 0 1.451215 -1.188644 -0.191479 4 6 0 -1.451146 -1.188709 -0.191541 5 6 0 -1.381711 -0.029128 0.423152 6 6 0 -0.799353 1.213993 -0.201678 7 1 0 1.148625 2.094224 0.322617 8 1 0 1.649722 0.036071 1.462776 9 1 0 -1.649732 0.035926 1.462762 10 1 0 -1.133241 1.295830 -1.228752 11 1 0 -1.148695 2.094149 0.322743 12 1 0 1.133117 1.295787 -1.228818 13 1 0 1.780637 -2.079761 0.308182 14 1 0 1.170881 -1.301443 -1.221372 15 1 0 -1.170797 -1.301451 -1.221437 16 1 0 -1.780521 -2.079865 0.308081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508277 0.000000 3 C 2.489558 1.314267 0.000000 4 C 3.292056 3.122142 2.902362 0.000000 5 C 2.587009 2.763421 3.122133 1.314266 0.000000 6 C 1.598637 2.587007 3.292085 2.489561 1.508278 7 H 1.082466 2.138386 3.336627 4.219102 3.304744 8 H 2.209377 1.075573 2.067823 3.721860 3.205410 9 H 3.186861 3.205405 3.721822 2.067821 1.075573 10 H 2.190009 3.287720 3.732018 2.711052 2.132144 11 H 2.200981 3.304690 4.219086 3.336633 2.138384 12 H 1.083079 2.132141 2.711025 3.731901 3.287668 13 H 3.474482 2.092322 1.073438 3.389413 3.770776 14 H 2.739583 2.089967 1.073309 2.819271 3.292259 15 H 3.353896 3.292270 2.819306 1.073309 2.089967 16 H 4.214849 3.770786 3.389388 1.073438 2.092322 6 7 8 9 10 6 C 0.000000 7 H 2.200980 0.000000 8 H 3.186828 2.405629 0.000000 9 H 2.209377 3.656135 3.299455 0.000000 10 H 1.083079 2.872472 4.071388 3.016350 0.000000 11 H 1.082466 2.297321 3.656022 2.405611 1.744904 12 H 2.190011 1.744905 3.016362 4.071376 2.266358 13 H 4.214869 4.221587 2.413912 4.192448 4.716722 14 H 3.353955 3.730275 3.036920 4.116915 3.472010 15 H 2.739586 4.392543 4.116952 3.036919 2.597562 16 H 3.474484 5.099326 4.192502 2.413910 3.765122 11 12 13 14 15 11 H 0.000000 12 H 2.872523 0.000000 13 H 5.099287 3.765100 0.000000 14 H 4.392581 2.597516 1.821295 0.000000 15 H 3.730292 3.471847 3.414157 2.341678 0.000000 16 H 4.221589 4.716606 3.561157 3.414079 1.821296 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): 4.5702062 3.4032877 2.2436499 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6222241344 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.669258062 A.U. after 10 cycles Convg = 0.5681D-08 -V/T = 2.0015 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=4652799. 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= 2.11D+01 2.40D+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= 6.22D-01 1.52D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.14D-03 1.85D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.17D-05 1.00D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-09 6.80D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-12 3.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 2.07D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.20 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 -0.000588503 -0.001219584 -0.000036446 2 6 0.001982971 -0.000134886 0.000485778 3 6 0.011382016 0.001122418 -0.000313082 4 6 -0.011381954 0.001121779 -0.000313758 5 6 -0.001983054 -0.000135104 0.000485308 6 6 0.000588535 -0.001219068 -0.000035832 7 1 -0.000045600 -0.000067984 -0.000056847 8 1 0.000120388 0.000104577 0.000050415 9 1 -0.000120415 0.000104520 0.000050382 10 1 0.000028451 -0.000138389 0.000002381 11 1 0.000045678 -0.000067992 -0.000056643 12 1 -0.000028513 -0.000138595 0.000002299 13 1 0.001513289 0.000384911 -0.000106974 14 1 0.001017163 -0.000050685 -0.000024948 15 1 -0.001017160 -0.000050741 -0.000025013 16 1 -0.001513294 0.000384824 -0.000107020 ------------------------------------------------------------------- Cartesian Forces: Max 0.011382016 RMS 0.002419306 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 4.93918 # 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 0.798067 1.211006 -0.201843 2 6 0 1.386485 -0.029043 0.424542 3 6 0 1.477922 -1.185956 -0.192454 4 6 0 -1.477853 -1.186022 -0.192518 5 6 0 -1.386485 -0.029130 0.424526 6 6 0 -0.798135 1.210983 -0.201800 7 1 0 1.147421 2.092359 0.320762 8 1 0 1.652414 0.038681 1.464557 9 1 0 -1.652425 0.038534 1.464543 10 1 0 -1.132490 1.291637 -1.228836 11 1 0 -1.147488 2.092284 0.320894 12 1 0 1.132365 1.291588 -1.228904 13 1 0 1.822800 -2.071591 0.306486 14 1 0 1.199801 -1.302310 -1.222811 15 1 0 -1.199718 -1.302319 -1.222878 16 1 0 -1.822684 -2.071697 0.306384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508747 0.000000 3 C 2.491529 1.314341 0.000000 4 C 3.305396 3.150206 2.955776 0.000000 5 C 2.588927 2.772970 3.150197 1.314340 0.000000 6 C 1.596202 2.588925 3.305426 2.491533 1.508748 7 H 1.082566 2.137351 3.334662 4.231230 3.306382 8 H 2.209332 1.075610 2.067817 3.747582 3.212658 9 H 3.186917 3.212653 3.747544 2.067815 1.075610 10 H 2.188210 3.289846 3.745238 2.707771 2.131324 11 H 2.198884 3.306326 4.231213 3.334670 2.137348 12 H 1.083098 2.131320 2.707741 3.745115 3.289792 13 H 3.476194 2.091964 1.073421 3.453629 3.805929 14 H 2.742358 2.090414 1.073558 2.871387 3.320178 15 H 3.369044 3.320191 2.871423 1.073558 2.090415 16 H 4.231167 3.805938 3.453604 1.073420 2.091963 6 7 8 9 10 6 C 0.000000 7 H 2.198882 0.000000 8 H 3.186884 2.404346 0.000000 9 H 2.209331 3.655895 3.304839 0.000000 10 H 1.083098 2.870611 4.071850 3.015773 0.000000 11 H 1.082565 2.294909 3.655777 2.404326 1.744398 12 H 2.188212 1.744398 3.015785 4.071836 2.264855 13 H 4.231188 4.218391 2.413174 4.227400 4.733103 14 H 3.369103 3.729496 3.037279 4.141850 3.488292 15 H 2.742364 4.406328 4.141889 3.037278 2.594834 16 H 3.476197 5.114792 4.227454 2.413171 3.761022 11 12 13 14 15 11 H 0.000000 12 H 2.870665 0.000000 13 H 5.114751 3.760997 0.000000 14 H 4.406366 2.594782 1.821722 0.000000 15 H 3.729516 3.488123 3.473665 2.399519 0.000000 16 H 4.218394 4.732981 3.645484 3.473587 1.821722 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): 4.5858703 3.3435396 2.2222295 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1461838760 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.670747497 A.U. after 10 cycles Convg = 0.5426D-08 -V/T = 2.0015 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=4652799. 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= 2.10D+01 2.39D+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= 6.12D-01 1.51D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.99D-03 1.83D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-05 9.64D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-07 8.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-09 6.61D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-12 2.95D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 2.01D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.28 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 -0.000385662 -0.001182559 -0.000065518 2 6 0.001873237 -0.000165132 0.000465579 3 6 0.009983855 0.001148543 -0.000269414 4 6 -0.009983784 0.001148022 -0.000270122 5 6 -0.001873314 -0.000165368 0.000465197 6 6 0.000385684 -0.001182062 -0.000064820 7 1 -0.000034717 -0.000060097 -0.000065629 8 1 0.000060727 0.000070236 0.000062119 9 1 -0.000060757 0.000070175 0.000062093 10 1 0.000026547 -0.000140964 -0.000005341 11 1 0.000034794 -0.000060103 -0.000065414 12 1 -0.000026616 -0.000141168 -0.000005430 13 1 0.001266076 0.000331316 -0.000081656 14 1 0.000960810 -0.000001022 -0.000039929 15 1 -0.000960800 -0.000001058 -0.000039995 16 1 -0.001266081 0.000331241 -0.000081720 ------------------------------------------------------------------- Cartesian Forces: Max 0.009983855 RMS 0.002131688 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 5.22986 # 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 0.797138 1.207718 -0.202072 2 6 0 1.391423 -0.029134 0.426064 3 6 0 1.504588 -1.182900 -0.193430 4 6 0 -1.504519 -1.182967 -0.193496 5 6 0 -1.391423 -0.029222 0.426047 6 6 0 -0.797207 1.207697 -0.202026 7 1 0 1.146364 2.090484 0.318431 8 1 0 1.653420 0.040628 1.466984 9 1 0 -1.653431 0.040479 1.466968 10 1 0 -1.131705 1.286835 -1.229153 11 1 0 -1.146429 2.090408 0.318570 12 1 0 1.131577 1.286779 -1.229224 13 1 0 1.862955 -2.063423 0.305015 14 1 0 1.230843 -1.301885 -1.224897 15 1 0 -1.230759 -1.301895 -1.224966 16 1 0 -1.862839 -2.063532 0.304911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509150 0.000000 3 C 2.493114 1.314440 0.000000 4 C 3.318596 3.178311 3.009107 0.000000 5 C 2.591208 2.782846 3.178302 1.314440 0.000000 6 C 1.594345 2.591206 3.318627 2.493118 1.509151 7 H 1.082662 2.136450 3.332471 4.243198 3.308338 8 H 2.209313 1.075650 2.067884 3.771863 3.218617 9 H 3.186445 3.218612 3.771825 2.067882 1.075650 10 H 2.186685 3.292065 3.757972 2.703978 2.130527 11 H 2.197194 3.308279 4.243180 3.332481 2.136447 12 H 1.083116 2.130522 2.703945 3.757843 3.292008 13 H 3.477567 2.091728 1.073404 3.516190 3.839740 14 H 2.744518 2.090778 1.073787 2.925771 3.349861 15 H 3.384795 3.349874 2.925808 1.073787 2.090778 16 H 4.246597 3.839749 3.516165 1.073404 2.091727 6 7 8 9 10 6 C 0.000000 7 H 2.197193 0.000000 8 H 3.186411 2.403786 0.000000 9 H 2.209312 3.655203 3.306851 0.000000 10 H 1.083117 2.868879 4.071745 3.015737 0.000000 11 H 1.082662 2.292793 3.655079 2.403764 1.743959 12 H 2.186686 1.743960 3.015750 4.071730 2.263283 13 H 4.246620 4.215285 2.412697 4.259285 4.748251 14 H 3.384856 3.727890 3.037620 4.167387 3.504729 15 H 2.744526 4.420523 4.167427 3.037619 2.590627 16 H 3.477570 5.129457 4.259340 2.412694 3.756709 11 12 13 14 15 11 H 0.000000 12 H 2.868937 0.000000 13 H 5.129414 3.756682 0.000000 14 H 4.420562 2.590570 1.822125 0.000000 15 H 3.727913 3.504552 3.534379 2.461602 0.000000 16 H 4.215288 4.748124 3.725794 3.534301 1.822125 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): 4.6030565 3.2845378 2.2011748 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6781868736 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.672056730 A.U. after 10 cycles Convg = 0.4292D-08 -V/T = 2.0016 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=4652799. 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= 2.09D+01 2.38D+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= 6.02D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-03 1.81D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-05 9.42D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.40D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.35D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-12 2.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.94D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.37 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 -0.000261230 -0.001123419 -0.000098287 2 6 0.001652000 -0.000203397 0.000447070 3 6 0.008755131 0.001159394 -0.000229774 4 6 -0.008755047 0.001158980 -0.000230519 5 6 -0.001652070 -0.000203641 0.000446761 6 6 0.000261234 -0.001122926 -0.000097504 7 1 -0.000026860 -0.000054196 -0.000070645 8 1 -0.000000052 0.000038645 0.000068916 9 1 0.000000023 0.000038580 0.000068896 10 1 0.000023908 -0.000140429 -0.000010549 11 1 0.000026938 -0.000054201 -0.000070418 12 1 -0.000023987 -0.000140636 -0.000010644 13 1 0.001060865 0.000284425 -0.000059332 14 1 0.000904894 0.000039240 -0.000047245 15 1 -0.000904879 0.000039221 -0.000047314 16 1 -0.001060867 0.000284359 -0.000059411 ------------------------------------------------------------------- Cartesian Forces: Max 0.008755131 RMS 0.001875564 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 5.52053 # 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 0.796408 1.204201 -0.202439 2 6 0 1.396200 -0.029359 0.427746 3 6 0 1.531196 -1.179472 -0.194400 4 6 0 -1.531126 -1.179541 -0.194468 5 6 0 -1.396201 -0.029447 0.427728 6 6 0 -0.796476 1.204181 -0.202390 7 1 0 1.145441 2.088570 0.315661 8 1 0 1.652231 0.041783 1.470102 9 1 0 -1.652243 0.041631 1.470085 10 1 0 -1.130927 1.281451 -1.229692 11 1 0 -1.145503 2.088494 0.315808 12 1 0 1.130796 1.281388 -1.229767 13 1 0 1.901177 -2.055282 0.303830 14 1 0 1.264074 -1.300136 -1.227624 15 1 0 -1.263989 -1.300146 -1.227695 16 1 0 -1.901060 -2.055393 0.303722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509488 0.000000 3 C 2.494368 1.314553 0.000000 4 C 3.331622 3.206136 3.062322 0.000000 5 C 2.593556 2.792402 3.206128 1.314552 0.000000 6 C 1.592884 2.593554 3.331654 2.494374 1.509489 7 H 1.082756 2.135665 3.330025 4.254973 3.310363 8 H 2.209308 1.075694 2.068013 3.794231 3.222507 9 H 3.185090 3.222502 3.794191 2.068011 1.075694 10 H 2.185368 3.294191 3.770261 2.699690 2.129757 11 H 2.195808 3.310300 4.254954 3.330036 2.135662 12 H 1.083133 2.129752 2.699655 3.770125 3.294130 13 H 3.478656 2.091583 1.073388 3.577140 3.871958 14 H 2.746164 2.091071 1.073995 2.982465 3.381110 15 H 3.401197 3.381123 2.982503 1.073996 2.091072 16 H 4.261160 3.871966 3.577114 1.073388 2.091582 6 7 8 9 10 6 C 0.000000 7 H 2.195806 0.000000 8 H 3.185053 2.403936 0.000000 9 H 2.209306 3.653723 3.304474 0.000000 10 H 1.083133 2.867300 4.070826 3.016243 0.000000 11 H 1.082756 2.290944 3.653592 2.403911 1.743589 12 H 2.185370 1.743590 3.016257 4.070811 2.261723 13 H 4.261184 4.212218 2.412435 4.287655 4.762261 14 H 3.401260 3.725470 3.037949 4.193194 3.521452 15 H 2.746174 4.435166 4.193235 3.037948 2.585025 16 H 3.478660 5.143320 4.287711 2.412431 3.752198 11 12 13 14 15 11 H 0.000000 12 H 2.867361 0.000000 13 H 5.143275 3.752169 0.000000 14 H 4.435206 2.584962 1.822497 0.000000 15 H 3.725497 3.521266 3.596398 2.528063 0.000000 16 H 4.212222 4.762126 3.802237 3.596319 1.822497 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): 4.6216400 3.2268935 2.1807240 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2253232794 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.673208805 A.U. after 9 cycles Convg = 0.8905D-08 -V/T = 2.0016 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=4652799. 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= 2.08D+01 2.37D+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= 5.93D-01 1.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-03 1.78D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-05 9.19D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.97D-10 6.04D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-12 2.79D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.66D-15 1.86D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.47 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 -0.000182141 -0.001047685 -0.000132479 2 6 0.001371025 -0.000249562 0.000427862 3 6 0.007683471 0.001159823 -0.000192293 4 6 -0.007683373 0.001159506 -0.000193083 5 6 -0.001371085 -0.000249810 0.000427613 6 6 0.000182122 -0.001047183 -0.000131610 7 1 -0.000020419 -0.000049487 -0.000072783 8 1 -0.000060389 0.000008749 0.000070240 9 1 0.000060362 0.000008679 0.000070225 10 1 0.000020442 -0.000137310 -0.000014057 11 1 0.000020499 -0.000049489 -0.000072542 12 1 -0.000020531 -0.000137523 -0.000014158 13 1 0.000889908 0.000243256 -0.000039248 14 1 0.000853204 0.000072421 -0.000047137 15 1 -0.000853188 0.000072419 -0.000047210 16 1 -0.000889906 0.000243196 -0.000039339 ------------------------------------------------------------------- Cartesian Forces: Max 0.007683471 RMS 0.001649673 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 5.81120 # 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 0.795816 1.200509 -0.202978 2 6 0 1.400522 -0.029764 0.429590 3 6 0 1.557718 -1.175669 -0.195347 4 6 0 -1.557648 -1.175739 -0.195418 5 6 0 -1.400523 -0.029854 0.429572 6 6 0 -0.795884 1.200491 -0.202926 7 1 0 1.144664 2.086600 0.312492 8 1 0 1.648336 0.041987 1.473939 9 1 0 -1.648349 0.041832 1.473922 10 1 0 -1.130205 1.275533 -1.230449 11 1 0 -1.144722 2.086524 0.312651 12 1 0 1.130070 1.275460 -1.230529 13 1 0 1.937466 -2.047200 0.303005 14 1 0 1.299600 -1.297014 -1.230973 15 1 0 -1.299515 -1.297024 -1.231048 16 1 0 -1.937349 -2.047313 0.302892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509763 0.000000 3 C 2.495351 1.314669 0.000000 4 C 3.344458 3.233367 3.115365 0.000000 5 C 2.595730 2.801045 3.233358 1.314669 0.000000 6 C 1.591700 2.595728 3.344493 2.495357 1.509765 7 H 1.082849 2.134988 3.327298 4.266534 3.312259 8 H 2.209302 1.075743 2.068191 3.814176 3.223570 9 H 3.182525 3.223565 3.814136 2.068188 1.075743 10 H 2.184235 3.296075 3.782163 2.694945 2.129031 11 H 2.194671 3.312192 4.266514 3.327311 2.134984 12 H 1.083146 2.129025 2.694906 3.782017 3.296010 13 H 3.479511 2.091501 1.073372 3.636439 3.902291 14 H 2.747398 2.091310 1.074184 3.041537 3.413762 15 H 3.418334 3.413776 3.041575 1.074184 2.091311 16 H 4.274862 3.902299 3.636413 1.073372 2.091500 6 7 8 9 10 6 C 0.000000 7 H 2.194669 0.000000 8 H 3.182486 2.404804 0.000000 9 H 2.209300 3.651152 3.296685 0.000000 10 H 1.083146 2.865925 4.068862 3.017302 0.000000 11 H 1.082849 2.289385 3.651012 2.404777 1.743294 12 H 2.184236 1.743295 3.017316 4.068845 2.260276 13 H 4.274887 4.209148 2.412340 4.311980 4.775211 14 H 3.418401 3.722248 3.038271 4.218930 3.538637 15 H 2.747409 4.450330 4.218972 3.038270 2.578122 16 H 3.479515 5.156368 4.312037 2.412335 3.747522 11 12 13 14 15 11 H 0.000000 12 H 2.865991 0.000000 13 H 5.156320 3.747489 0.000000 14 H 4.450372 2.578054 1.822838 0.000000 15 H 3.722279 3.538439 3.659799 2.599115 0.000000 16 H 4.209152 4.775067 3.874815 3.659718 1.822839 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): 4.6414801 3.1711029 2.1610727 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7932087990 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.674225353 A.U. after 9 cycles Convg = 0.8964D-08 -V/T = 2.0016 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=4652799. 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= 2.07D+01 2.36D+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= 5.84D-01 1.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.76D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D-05 9.36D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 7.78D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D-10 5.69D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-12 2.70D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.15D-15 1.78D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.57 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 -0.000131130 -0.000962904 -0.000165802 2 6 0.001069009 -0.000301451 0.000406812 3 6 0.006755642 0.001154511 -0.000156229 4 6 -0.006755530 0.001154283 -0.000157071 5 6 -0.001069056 -0.000301702 0.000406613 6 6 0.000131082 -0.000962381 -0.000164843 7 1 -0.000014916 -0.000045547 -0.000072744 8 1 -0.000118114 -0.000019790 0.000064845 9 1 0.000118092 -0.000019865 0.000064835 10 1 0.000016434 -0.000132228 -0.000016314 11 1 0.000014999 -0.000045547 -0.000072485 12 1 -0.000016536 -0.000132450 -0.000016422 13 1 0.000747426 0.000207017 -0.000021382 14 1 0.000807257 0.000100540 -0.000039125 15 1 -0.000807242 0.000100554 -0.000039203 16 1 -0.000747418 0.000206960 -0.000021486 ------------------------------------------------------------------- Cartesian Forces: Max 0.006755642 RMS 0.001453085 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 6.10185 # 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 0.795320 1.196699 -0.203716 2 6 0 1.404134 -0.030399 0.431586 3 6 0 1.584101 -1.171493 -0.196247 4 6 0 -1.584030 -1.171563 -0.196322 5 6 0 -1.404135 -0.030490 0.431566 6 6 0 -0.795389 1.196683 -0.203660 7 1 0 1.144047 2.084559 0.308980 8 1 0 1.641296 0.041078 1.478481 9 1 0 -1.641311 0.040919 1.478463 10 1 0 -1.129591 1.269147 -1.231416 11 1 0 -1.144100 2.084482 0.309152 12 1 0 1.129450 1.269063 -1.231502 13 1 0 1.971775 -2.039220 0.302608 14 1 0 1.337496 -1.292461 -1.234894 15 1 0 -1.337410 -1.292470 -1.234973 16 1 0 -1.971658 -2.039336 0.302491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509978 0.000000 3 C 2.496110 1.314784 0.000000 4 C 3.357086 3.259701 3.168131 0.000000 5 C 2.597533 2.808269 3.259692 1.314783 0.000000 6 C 1.590708 2.597531 3.357124 2.496117 1.509979 7 H 1.082942 2.134415 3.324271 4.277858 3.313863 8 H 2.209281 1.075799 2.068408 3.831213 3.221150 9 H 3.178478 3.221144 3.831171 2.068405 1.075799 10 H 2.183276 3.297598 3.793734 2.689796 2.128365 11 H 2.193750 3.313791 4.277836 3.324286 2.134411 12 H 1.083155 2.128359 2.689753 3.793577 3.297527 13 H 3.480170 2.091461 1.073358 3.693983 3.930445 14 H 2.748310 2.091506 1.074354 3.102993 3.447637 15 H 3.436276 3.447652 3.103033 1.074354 2.091507 16 H 4.287695 3.930453 3.693956 1.073358 2.091460 6 7 8 9 10 6 C 0.000000 7 H 2.193748 0.000000 8 H 3.178436 2.406409 0.000000 9 H 2.209279 3.647242 3.282607 0.000000 10 H 1.083155 2.864811 4.065650 3.018914 0.000000 11 H 1.082941 2.288147 3.647090 2.406379 1.743081 12 H 2.183278 1.743082 3.018930 4.065632 2.259041 13 H 4.287723 4.206034 2.412370 4.331743 4.787169 14 H 3.436347 3.718231 3.038589 4.244231 3.556454 15 H 2.748323 4.466066 4.244275 3.038588 2.570035 16 H 3.480175 5.168575 4.331802 2.412364 3.742727 11 12 13 14 15 11 H 0.000000 12 H 2.864883 0.000000 13 H 5.168524 3.742691 0.000000 14 H 4.466111 2.569961 1.823149 0.000000 15 H 3.718265 3.556242 3.724580 2.674906 0.000000 16 H 4.206040 4.787014 3.943433 3.724496 1.823149 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): 4.6624489 3.1175773 2.1423842 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3866010934 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3575195 trying DSYEV. SCF Done: E(RHF) = -231.675126744 A.U. after 10 cycles Convg = 0.5169D-08 -V/T = 2.0017 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=4652799. 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= 2.06D+01 2.36D+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= 5.76D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-05 9.40D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-10 5.31D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-12 2.61D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-15 1.69D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.68 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 -0.000098461 -0.000875982 -0.000196036 2 6 0.000774232 -0.000356099 0.000383594 3 6 0.005958738 0.001146640 -0.000121468 4 6 -0.005958613 0.001146492 -0.000122373 5 6 -0.000774260 -0.000356359 0.000383434 6 6 0.000098381 -0.000875429 -0.000194980 7 1 -0.000010245 -0.000042192 -0.000071082 8 1 -0.000170765 -0.000046797 0.000051446 9 1 0.000170752 -0.000046879 0.000051439 10 1 0.000012207 -0.000125810 -0.000017586 11 1 0.000010332 -0.000042189 -0.000070803 12 1 -0.000012323 -0.000126044 -0.000017702 13 1 0.000629286 0.000175408 -0.000006228 14 1 0.000766880 0.000124929 -0.000022614 15 1 -0.000766869 0.000124958 -0.000022697 16 1 -0.000629272 0.000175352 -0.000006343 ------------------------------------------------------------------- Cartesian Forces: Max 0.005958738 RMS 0.001284714 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 6.39248 # 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 0.794888 1.192826 -0.204669 2 6 0 1.406843 -0.031306 0.433703 3 6 0 1.610273 -1.166949 -0.197067 4 6 0 -1.610201 -1.167020 -0.197146 5 6 0 -1.406844 -0.031398 0.433683 6 6 0 -0.794957 1.192813 -0.204607 7 1 0 1.143602 2.082435 0.305193 8 1 0 1.630837 0.038917 1.483644 9 1 0 -1.630851 0.038753 1.483626 10 1 0 -1.129126 1.262383 -1.232580 11 1 0 -1.143650 2.082358 0.305380 12 1 0 1.128979 1.262286 -1.232674 13 1 0 2.004059 -2.031386 0.302687 14 1 0 1.377734 -1.286434 -1.239281 15 1 0 -1.377648 -1.286440 -1.239365 16 1 0 -2.003940 -2.031504 0.302562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510135 0.000000 3 C 2.496687 1.314891 0.000000 4 C 3.369478 3.284871 3.220474 0.000000 5 C 2.598815 2.813688 3.284862 1.314890 0.000000 6 C 1.589845 2.598814 3.369519 2.496696 1.510137 7 H 1.083035 2.133943 3.320925 4.288908 3.315053 8 H 2.209234 1.075863 2.068652 3.844953 3.214789 9 H 3.172764 3.214784 3.844909 2.068649 1.075863 10 H 2.182491 3.298677 3.805029 2.684316 2.127775 11 H 2.193022 3.314975 4.288885 3.320942 2.133939 12 H 1.083160 2.127769 2.684270 3.804858 3.298600 13 H 3.480667 2.091447 1.073346 3.749645 3.956182 14 H 2.748975 2.091666 1.074505 3.166712 3.482500 15 H 3.455035 3.482515 3.166754 1.074505 2.091668 16 H 4.299654 3.956189 3.749616 1.073346 2.091445 6 7 8 9 10 6 C 0.000000 7 H 2.193019 0.000000 8 H 3.172719 2.408757 0.000000 9 H 2.209232 3.641831 3.261688 0.000000 10 H 1.083160 2.864004 4.061051 3.021055 0.000000 11 H 1.083035 2.287251 3.641666 2.408724 1.742954 12 H 2.182493 1.742955 3.021071 4.061031 2.258104 13 H 4.299685 4.202846 2.412490 4.346569 4.798208 14 H 3.455113 3.713422 3.038904 4.268715 3.575033 15 H 2.748990 4.482375 4.268762 3.038902 2.560920 16 H 3.480673 5.179916 4.346631 2.412483 3.737868 11 12 13 14 15 11 H 0.000000 12 H 2.864082 0.000000 13 H 5.179861 3.737829 0.000000 14 H 4.482423 2.560839 1.823431 0.000000 15 H 3.713461 3.574804 3.790621 2.755382 0.000000 16 H 4.202853 4.798039 4.007999 3.790532 1.823431 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): 4.6844507 3.0666313 2.1247778 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0093261988 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.675931823 A.U. after 10 cycles Convg = 0.4934D-08 -V/T = 2.0017 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=4652799. 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= 2.05D+01 2.35D+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= 5.67D-01 1.44D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-05 9.32D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-07 7.53D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-10 4.98D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-12 2.53D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-15 1.60D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077961 -0.000792244 -0.000221177 2 6 0.000506934 -0.000410223 0.000357912 3 6 0.005280075 0.001137500 -0.000088055 4 6 -0.005279943 0.001137426 -0.000089035 5 6 -0.000506936 -0.000410500 0.000357785 6 6 0.000077848 -0.000791656 -0.000220015 7 1 -0.000006423 -0.000039327 -0.000068183 8 1 -0.000216009 -0.000071747 0.000029601 9 1 0.000216008 -0.000071840 0.000029594 10 1 0.000008069 -0.000118535 -0.000018041 11 1 0.000006515 -0.000039320 -0.000067881 12 1 -0.000008201 -0.000118784 -0.000018164 13 1 0.000532154 0.000148451 0.000005671 14 1 0.000730972 0.000146179 0.000002265 15 1 -0.000730969 0.000146226 0.000002179 16 1 -0.000532133 0.000148394 0.000005544 ------------------------------------------------------------------- Cartesian Forces: Max 0.005280075 RMS 0.001142910 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 6.68311 # 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 0.794494 1.188936 -0.205838 2 6 0 1.408541 -0.032516 0.435895 3 6 0 1.636154 -1.162052 -0.197769 4 6 0 -1.636082 -1.162123 -0.197853 5 6 0 -1.408542 -0.032609 0.435874 6 6 0 -0.794564 1.188926 -0.205771 7 1 0 1.143329 2.080216 0.301216 8 1 0 1.616910 0.035420 1.489268 9 1 0 -1.616924 0.035250 1.489250 10 1 0 -1.128841 1.255352 -1.233917 11 1 0 -1.143371 2.080138 0.301422 12 1 0 1.128685 1.255239 -1.234020 13 1 0 2.034324 -2.023732 0.303251 14 1 0 1.420156 -1.278926 -1.243967 15 1 0 -1.420070 -1.278929 -1.244056 16 1 0 -2.034204 -2.023854 0.303117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510238 0.000000 3 C 2.497119 1.314987 0.000000 4 C 3.381604 3.308682 3.272236 0.000000 5 C 2.599488 2.817082 3.308673 1.314986 0.000000 6 C 1.589059 2.599486 3.381650 2.497128 1.510240 7 H 1.083130 2.133568 3.317253 4.299647 3.315751 8 H 2.209152 1.075932 2.068914 3.855184 3.204313 9 H 3.165321 3.204307 3.855137 2.068910 1.075932 10 H 2.181874 3.299269 3.816103 2.678602 2.127270 11 H 2.192458 3.315666 4.299622 3.317273 2.133563 12 H 1.083161 2.127263 2.678552 3.815917 3.299185 13 H 3.481033 2.091445 1.073337 3.803335 3.979383 14 H 2.749456 2.091796 1.074637 3.232427 3.518054 15 H 3.474558 3.518070 3.232473 1.074637 2.091797 16 H 4.310753 3.979391 3.803303 1.073337 2.091444 6 7 8 9 10 6 C 0.000000 7 H 2.192456 0.000000 8 H 3.165271 2.411833 0.000000 9 H 2.209149 3.634874 3.233834 0.000000 10 H 1.083161 2.863528 4.055012 3.023659 0.000000 11 H 1.083129 2.286699 3.634694 2.411795 1.742914 12 H 2.181876 1.742915 3.023677 4.054990 2.257526 13 H 4.310788 4.199556 2.412671 4.356331 4.808419 14 H 3.474642 3.707838 3.039209 4.292015 3.594448 15 H 2.749474 4.499193 4.292065 3.039208 2.550980 16 H 3.481039 5.190387 4.356397 2.412663 3.733008 11 12 13 14 15 11 H 0.000000 12 H 2.863613 0.000000 13 H 5.190328 3.732966 0.000000 14 H 4.499246 2.550892 1.823683 0.000000 15 H 3.707883 3.594198 3.857685 2.840226 0.000000 16 H 4.199564 4.808234 4.068529 3.857589 1.823684 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): 4.7074349 3.0184444 2.1083059 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6637831712 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.676657372 A.U. after 10 cycles Convg = 0.3843D-08 -V/T = 2.0017 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=4652799. 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= 2.03D+01 2.34D+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= 5.59D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-05 9.13D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-07 7.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.80D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.45D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.90D-15 1.50D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.90 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 -0.000065512 -0.000715196 -0.000239662 2 6 0.000280249 -0.000460694 0.000329188 3 6 0.004706532 0.001126939 -0.000055963 4 6 -0.004706398 0.001126934 -0.000057034 5 6 -0.000280218 -0.000461002 0.000329089 6 6 0.000065365 -0.000714567 -0.000238385 7 1 -0.000003455 -0.000036903 -0.000064271 8 1 -0.000251705 -0.000093858 0.000000276 9 1 0.000251719 -0.000093965 0.000000262 10 1 0.000004237 -0.000110705 -0.000017813 11 1 0.000003553 -0.000036892 -0.000063942 12 1 -0.000004386 -0.000110970 -0.000017946 13 1 0.000453243 0.000126209 0.000014055 14 1 0.000697769 0.000164229 0.000034158 15 1 -0.000697778 0.000164293 0.000034074 16 1 -0.000453215 0.000126149 0.000013913 ------------------------------------------------------------------- Cartesian Forces: Max 0.004706532 RMS 0.001025154 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 6.97373 # 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 0.794120 1.185066 -0.207208 2 6 0 1.409215 -0.034042 0.438097 3 6 0 1.661682 -1.156827 -0.198314 4 6 0 -1.661610 -1.156898 -0.198405 5 6 0 -1.409216 -0.034137 0.438076 6 6 0 -0.794191 1.185060 -0.207133 7 1 0 1.143215 2.077888 0.297152 8 1 0 1.599731 0.030574 1.495126 9 1 0 -1.599744 0.030396 1.495108 10 1 0 -1.128751 1.248181 -1.235394 11 1 0 -1.143250 2.077809 0.297380 12 1 0 1.128585 1.248049 -1.235508 13 1 0 2.062679 -2.016272 0.304277 14 1 0 1.464474 -1.269989 -1.248736 15 1 0 -1.464388 -1.269987 -1.248833 16 1 0 -2.062556 -2.016397 0.304133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510293 0.000000 3 C 2.497440 1.315068 0.000000 4 C 3.393447 3.331052 3.323292 0.000000 5 C 2.599527 2.818431 3.331042 1.315068 0.000000 6 C 1.588311 2.599525 3.393498 2.497451 1.510296 7 H 1.083226 2.133277 3.313258 4.310042 3.315934 8 H 2.209028 1.076003 2.069179 3.861927 3.189875 9 H 3.156221 3.189868 3.861875 2.069175 1.076003 10 H 2.181417 3.299385 3.827025 2.672768 2.126853 11 H 2.192031 3.315840 4.310015 3.313281 2.133272 12 H 1.083159 2.126844 2.672713 3.826819 3.299291 13 H 3.481296 2.091449 1.073332 3.855067 4.000102 14 H 2.749809 2.091895 1.074748 3.299755 3.553978 15 H 3.494728 3.553995 3.299804 1.074748 2.091896 16 H 4.321046 4.000109 3.855031 1.073332 2.091447 6 7 8 9 10 6 C 0.000000 7 H 2.192029 0.000000 8 H 3.156167 2.415584 0.000000 9 H 2.209025 3.626451 3.199475 0.000000 10 H 1.083159 2.863379 4.047582 3.026628 0.000000 11 H 1.083225 2.286465 3.626253 2.415542 1.742954 12 H 2.181419 1.742955 3.026646 4.047558 2.257336 13 H 4.321085 4.196142 2.412887 4.361224 4.817932 14 H 3.494820 3.701521 3.039497 4.313828 3.614716 15 H 2.749828 4.516406 4.313884 3.039495 2.540473 16 H 3.481303 5.200019 4.361296 2.412878 3.728218 11 12 13 14 15 11 H 0.000000 12 H 2.863473 0.000000 13 H 5.199955 3.728172 0.000000 14 H 4.516464 2.540377 1.823907 0.000000 15 H 3.701573 3.614442 3.925467 2.928861 0.000000 16 H 4.196153 4.817727 4.125236 3.925362 1.823907 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): 4.7314055 2.9730217 2.0929340 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3503976278 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.677317505 A.U. after 10 cycles Convg = 0.2826D-08 -V/T = 2.0017 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=4652799. 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= 2.02D+01 2.33D+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= 5.51D-01 1.41D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-05 8.85D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-07 7.16D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-10 4.60D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-12 2.39D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-15 1.48D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.02 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 -0.000058155 -0.000646663 -0.000250581 2 6 0.000101179 -0.000504780 0.000296569 3 6 0.004224041 0.001113965 -0.000024965 4 6 -0.004223915 0.001114025 -0.000026142 5 6 -0.000101105 -0.000505137 0.000296492 6 6 0.000057975 -0.000645990 -0.000249175 7 1 -0.000001320 -0.000034902 -0.000059517 8 1 -0.000276265 -0.000112327 -0.000033936 9 1 0.000276299 -0.000112451 -0.000033963 10 1 0.000000884 -0.000102491 -0.000017051 11 1 0.000001425 -0.000034888 -0.000059158 12 1 -0.000001052 -0.000102776 -0.000017195 13 1 0.000389971 0.000108550 0.000019155 14 1 0.000665291 0.000178649 0.000070273 15 1 -0.000665316 0.000178733 0.000070196 16 1 -0.000389936 0.000108485 0.000018997 ------------------------------------------------------------------- Cartesian Forces: Max 0.004224041 RMS 0.000928029 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 7.26436 # 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 0.793752 1.181236 -0.208748 2 6 0 1.408950 -0.035884 0.440239 3 6 0 1.686834 -1.151304 -0.198667 4 6 0 -1.686760 -1.151375 -0.198765 5 6 0 -1.408951 -0.035981 0.440218 6 6 0 -0.793824 1.181234 -0.208664 7 1 0 1.143235 2.075436 0.293105 8 1 0 1.579748 0.024440 1.500956 9 1 0 -1.579758 0.024252 1.500938 10 1 0 -1.128854 1.240999 -1.236967 11 1 0 -1.143261 2.075356 0.293360 12 1 0 1.128676 1.240845 -1.237094 13 1 0 2.089343 -2.008988 0.305714 14 1 0 1.510315 -1.259729 -1.253350 15 1 0 -1.510231 -1.259720 -1.253456 16 1 0 -2.089217 -2.009117 0.305558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510310 0.000000 3 C 2.497687 1.315135 0.000000 4 C 3.405013 3.352025 3.373594 0.000000 5 C 2.598976 2.817901 3.352014 1.315135 0.000000 6 C 1.587576 2.598975 3.405069 2.497698 1.510312 7 H 1.083323 2.133055 3.308956 4.320083 3.315626 8 H 2.208858 1.076072 2.069434 3.865445 3.171929 9 H 3.145662 3.171920 3.865386 2.069429 1.076071 10 H 2.181105 3.299076 3.837874 2.666940 2.126518 11 H 2.191707 3.315522 4.320053 3.308983 2.133050 12 H 1.083154 2.126509 2.666880 3.837646 3.298971 13 H 3.481487 2.091451 1.073329 3.904991 4.018570 14 H 2.750085 2.091965 1.074836 3.368261 3.589964 15 H 3.515397 3.589985 3.368317 1.074836 2.091967 16 H 4.330632 4.018577 3.904951 1.073329 2.091449 6 7 8 9 10 6 C 0.000000 7 H 2.191704 0.000000 8 H 3.145603 2.419924 0.000000 9 H 2.208855 3.616753 3.159506 0.000000 10 H 1.083154 2.863528 4.038905 3.029836 0.000000 11 H 1.083323 2.286496 3.616534 2.419876 1.743060 12 H 2.181107 1.743062 3.029856 4.038878 2.257530 13 H 4.330676 4.192588 2.413113 4.361757 4.826910 14 H 3.515498 3.694536 3.039755 4.333966 3.635811 15 H 2.750106 4.533872 4.334030 3.039754 2.529687 16 H 3.481495 5.208884 4.361837 2.413104 3.723564 11 12 13 14 15 11 H 0.000000 12 H 2.863633 0.000000 13 H 5.208814 3.723514 0.000000 14 H 4.533935 2.529583 1.824100 0.000000 15 H 3.694596 3.635509 3.993663 3.020546 0.000000 16 H 4.192600 4.826682 4.178559 3.993545 1.824101 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): 4.7564235 2.9301839 2.0785378 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0674065577 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3575195 trying DSYEV. SCF Done: E(RHF) = -231.677923296 A.U. after 10 cycles Convg = 0.2539D-08 -V/T = 2.0017 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=4652799. 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= 2.01D+01 2.32D+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= 5.43D-01 1.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-05 8.49D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-07 6.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.75D-10 4.39D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-12 2.34D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.31D-15 1.45D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.13 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 -0.000053741 -0.000587187 -0.000253824 2 6 -0.000028549 -0.000540553 0.000259398 3 6 0.003817705 0.001097580 0.000005145 4 6 -0.003817596 0.001097705 0.000003845 5 6 0.000028676 -0.000540981 0.000259340 6 6 0.000053526 -0.000586467 -0.000252273 7 1 0.000000053 -0.000033293 -0.000054100 8 1 -0.000288910 -0.000126546 -0.000069471 9 1 0.000288967 -0.000126692 -0.000069523 10 1 -0.000001872 -0.000094015 -0.000015916 11 1 0.000000061 -0.000033277 -0.000053706 12 1 0.000001683 -0.000094322 -0.000016075 13 1 0.000339892 0.000095016 0.000021644 14 1 0.000631743 0.000188990 0.000107056 15 1 -0.000631789 0.000189098 0.000106995 16 1 -0.000339849 0.000094945 0.000021466 ------------------------------------------------------------------- Cartesian Forces: Max 0.003817705 RMS 0.000847543 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 7.55500 # 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 0.793382 1.177449 -0.210418 2 6 0 1.407906 -0.038025 0.442250 3 6 0 1.711629 -1.145512 -0.198800 4 6 0 -1.711555 -1.145582 -0.198908 5 6 0 -1.407905 -0.038125 0.442228 6 6 0 -0.793456 1.177452 -0.210323 7 1 0 1.143353 2.072842 0.289177 8 1 0 1.557565 0.017135 1.506496 9 1 0 -1.557570 0.016934 1.506479 10 1 0 -1.129133 1.233921 -1.238593 11 1 0 -1.143368 2.072761 0.289463 12 1 0 1.128940 1.233743 -1.238737 13 1 0 2.114629 -2.001834 0.307496 14 1 0 1.557280 -1.248296 -1.257584 15 1 0 -1.557199 -1.248277 -1.257700 16 1 0 -2.114499 -2.001968 0.307325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510296 0.000000 3 C 2.497891 1.315188 0.000000 4 C 3.416330 3.371765 3.423183 0.000000 5 C 2.597929 2.815811 3.371752 1.315187 0.000000 6 C 1.586838 2.597928 3.416393 2.497904 1.510298 7 H 1.083422 2.132881 3.304370 4.329778 3.314895 8 H 2.208643 1.076133 2.069666 3.866194 3.151148 9 H 3.133929 3.151135 3.866125 2.069662 1.076133 10 H 2.180917 3.298431 3.848740 2.661239 2.126259 11 H 2.191453 3.314779 4.329745 3.304402 2.132876 12 H 1.083147 2.126248 2.661174 3.848485 3.298314 13 H 3.481634 2.091450 1.073328 3.953390 4.035165 14 H 2.750334 2.092009 1.074901 3.437532 3.625768 15 H 3.536408 3.625794 3.437596 1.074901 2.092011 16 H 4.339646 4.035172 3.953344 1.073328 2.091447 6 7 8 9 10 6 C 0.000000 7 H 2.191450 0.000000 8 H 3.133864 2.424742 0.000000 9 H 2.208639 3.606046 3.115135 0.000000 10 H 1.083147 2.863925 4.029198 3.033156 0.000000 11 H 1.083422 2.286721 3.605802 2.424688 1.743219 12 H 2.180919 1.743220 3.033177 4.029165 2.258073 13 H 4.339696 4.188878 2.413329 4.358674 4.835546 14 H 3.536519 3.686972 3.039976 4.352372 3.657674 15 H 2.750357 4.551444 4.352448 3.039974 2.518911 16 H 3.481642 5.217088 4.358766 2.413318 3.719111 11 12 13 14 15 11 H 0.000000 12 H 2.864041 0.000000 13 H 5.217011 3.719056 0.000000 14 H 4.551513 2.518798 1.824263 0.000000 15 H 3.687040 3.657339 4.062021 3.114479 0.000000 16 H 4.188893 4.835290 4.229128 4.061887 1.824263 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): 4.7826016 2.8895978 2.0649220 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8111295291 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.678482795 A.U. after 10 cycles Convg = 0.2630D-08 -V/T = 2.0017 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=4652799. 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= 1.99D+01 2.30D+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= 5.35D-01 1.38D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-05 8.58D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-07 6.60D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-10 4.16D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.30D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-15 1.42D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.25 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 -0.000050743 -0.000536442 -0.000250001 2 6 -0.000111218 -0.000566986 0.000217693 3 6 0.003472529 0.001077161 0.000034325 4 6 -0.003472448 0.001077354 0.000032880 5 6 0.000111410 -0.000567510 0.000217645 6 6 0.000050495 -0.000535670 -0.000248283 7 1 0.000000771 -0.000032018 -0.000048244 8 1 -0.000289823 -0.000136249 -0.000102778 9 1 0.000289907 -0.000136424 -0.000102866 10 1 -0.000003962 -0.000085407 -0.000014563 11 1 -0.000000646 -0.000032003 -0.000047811 12 1 0.000003749 -0.000085740 -0.000014739 13 1 0.000300672 0.000084903 0.000022386 14 1 0.000595842 0.000195036 0.000141103 15 1 -0.000595912 0.000195171 0.000141069 16 1 -0.000300623 0.000084825 0.000022184 ------------------------------------------------------------------- Cartesian Forces: Max 0.003472529 RMS 0.000779650 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 7.84567 # 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 0.793006 1.173696 -0.212176 2 6 0 1.406287 -0.040440 0.444068 3 6 0 1.736126 -1.139477 -0.198698 4 6 0 -1.736052 -1.139546 -0.198816 5 6 0 -1.406285 -0.040543 0.444045 6 6 0 -0.793083 1.173705 -0.212068 7 1 0 1.143530 2.070093 0.285447 8 1 0 1.533863 0.008814 1.511526 9 1 0 -1.533861 0.008597 1.511509 10 1 0 -1.129562 1.227041 -1.240234 11 1 0 -1.143534 2.070009 0.285771 12 1 0 1.129350 1.226833 -1.240397 13 1 0 2.138911 -1.994742 0.309555 14 1 0 1.604981 -1.235854 -1.261249 15 1 0 -1.604906 -1.235823 -1.261377 16 1 0 -2.138776 -1.994881 0.309366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510263 0.000000 3 C 2.498084 1.315228 0.000000 4 C 3.427448 3.390520 3.472179 0.000000 5 C 2.596514 2.812572 3.390505 1.315227 0.000000 6 C 1.586089 2.596514 3.427519 2.498098 1.510265 7 H 1.083523 2.132732 3.299531 4.339157 3.313834 8 H 2.208385 1.076183 2.069866 3.864757 3.128325 9 H 3.121355 3.128307 3.864673 2.069861 1.076183 10 H 2.180830 3.297561 3.859712 2.655770 2.126063 11 H 2.191236 3.313704 4.339119 3.299567 2.132726 12 H 1.083138 2.126051 2.655699 3.859425 3.297428 13 H 3.481761 2.091442 1.073329 4.000643 4.050357 14 H 2.750597 2.092032 1.074943 3.507213 3.661218 15 H 3.557610 3.661252 3.507288 1.074944 2.092034 16 H 4.348245 4.050365 4.000589 1.073329 2.091439 6 7 8 9 10 6 C 0.000000 7 H 2.191233 0.000000 8 H 3.121285 2.429918 0.000000 9 H 2.208381 3.594637 3.067724 0.000000 10 H 1.083138 2.864504 4.018718 3.036471 0.000000 11 H 1.083522 2.287064 3.594364 2.429858 1.743411 12 H 2.180832 1.743413 3.036491 4.018678 2.258911 13 H 4.348302 4.185003 2.413515 4.352852 4.844032 14 H 3.557733 3.678925 3.040154 4.369116 3.680219 15 H 2.750623 4.568987 4.369208 3.040152 2.508405 16 H 3.481770 5.224760 4.352960 2.413503 3.714910 11 12 13 14 15 11 H 0.000000 12 H 2.864635 0.000000 13 H 5.224673 3.714850 0.000000 14 H 4.569062 2.508283 1.824395 0.000000 15 H 3.679002 3.679846 4.130370 3.209887 0.000000 16 H 4.185021 4.843743 4.277687 4.130214 1.824395 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): 4.8100912 2.8508332 2.0518505 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5765882433 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.679001416 A.U. after 10 cycles Convg = 0.2728D-08 -V/T = 2.0017 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=4652799. 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= 1.98D+01 2.29D+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= 5.26D-01 1.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-05 8.71D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-07 6.28D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.95D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 2.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-15 1.39D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.36 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 -0.000048149 -0.000493589 -0.000240209 2 6 -0.000151795 -0.000583804 0.000172372 3 6 0.003174397 0.001052472 0.000062177 4 6 -0.003174354 0.001052737 0.000060563 5 6 0.000152064 -0.000584454 0.000172329 6 6 0.000047867 -0.000492761 -0.000238295 7 1 0.000000962 -0.000031001 -0.000042217 8 1 -0.000280092 -0.000141532 -0.000131100 9 1 0.000280205 -0.000141742 -0.000131237 10 1 -0.000005369 -0.000076834 -0.000013119 11 1 -0.000000825 -0.000030988 -0.000041737 12 1 0.000005131 -0.000077198 -0.000013318 13 1 0.000270112 0.000077430 0.000022187 14 1 0.000556956 0.000196877 0.000169822 15 1 -0.000557053 0.000197043 0.000169826 16 1 -0.000270056 0.000077342 0.000021957 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174397 RMS 0.000720737 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 8.13635 # 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 0.792627 1.169952 -0.213980 2 6 0 1.404320 -0.043095 0.445646 3 6 0 1.760411 -1.133219 -0.198352 4 6 0 -1.760337 -1.133286 -0.198484 5 6 0 -1.404315 -0.043204 0.445623 6 6 0 -0.792705 1.169968 -0.213856 7 1 0 1.143728 2.067172 0.281972 8 1 0 1.509329 -0.000353 1.515877 9 1 0 -1.509317 -0.000590 1.515860 10 1 0 -1.130105 1.220418 -1.241857 11 1 0 -1.143717 2.067086 0.282341 12 1 0 1.129871 1.220174 -1.242043 13 1 0 2.162576 -1.987629 0.311827 14 1 0 1.653065 -1.222570 -1.264206 15 1 0 -1.652999 -1.222523 -1.264348 16 1 0 -2.162435 -1.987775 0.311616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510218 0.000000 3 C 2.498289 1.315258 0.000000 4 C 3.438425 3.408588 3.520749 0.000000 5 C 2.594875 2.808635 3.408567 1.315258 0.000000 6 C 1.585332 2.594877 3.438505 2.498304 1.510221 7 H 1.083625 2.132587 3.294467 4.348259 3.312551 8 H 2.208095 1.076219 2.070027 3.861772 3.104288 9 H 3.108289 3.104262 3.861670 2.070021 1.076219 10 H 2.180819 3.296580 3.870864 2.650611 2.125917 11 H 2.191030 3.312405 4.348216 3.294509 2.132580 12 H 1.083129 2.125904 2.650534 3.870541 3.296428 13 H 3.481890 2.091428 1.073330 4.047168 4.064653 14 H 2.750908 2.092039 1.074965 3.577017 3.696214 15 H 3.578868 3.696259 3.577107 1.074966 2.092042 16 H 4.356590 4.064663 4.047105 1.073330 2.091425 6 7 8 9 10 6 C 0.000000 7 H 2.191026 0.000000 8 H 3.108214 2.435333 0.000000 9 H 2.208089 3.582843 3.018646 0.000000 10 H 1.083129 2.865198 4.007741 3.039682 0.000000 11 H 1.083625 2.287445 3.582537 2.435265 1.743621 12 H 2.180822 1.743622 3.039704 4.007693 2.259975 13 H 4.356656 4.180952 2.413656 4.345206 4.852551 14 H 3.579003 3.670490 3.040286 4.384366 3.703340 15 H 2.750937 4.586380 4.384481 3.040284 2.498377 16 H 3.481899 5.232035 4.345336 2.413643 3.710995 11 12 13 14 15 11 H 0.000000 12 H 2.865346 0.000000 13 H 5.231936 3.710929 0.000000 14 H 4.586462 2.498244 1.824499 0.000000 15 H 3.670578 3.702922 4.198610 3.306064 0.000000 16 H 4.180973 4.852223 4.325011 4.198428 1.824499 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): 4.8390667 2.8134265 2.0390790 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3582100712 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3575195 trying DSYEV. SCF Done: E(RHF) = -231.679482543 A.U. after 10 cycles Convg = 0.2821D-08 -V/T = 2.0018 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=4652799. 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= 1.96D+01 2.28D+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= 5.18D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-05 8.82D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-07 5.95D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-10 3.93D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-12 2.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-15 1.36D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045352 -0.000457540 -0.000225800 2 6 -0.000156880 -0.000591224 0.000125137 3 6 0.002910880 0.001023476 0.000088015 4 6 -0.002910884 0.001023823 0.000086203 5 6 0.000157239 -0.000592038 0.000125089 6 6 0.000045034 -0.000456644 -0.000223648 7 1 0.000000761 -0.000030148 -0.000036292 8 1 -0.000261490 -0.000142766 -0.000152749 9 1 0.000261634 -0.000143020 -0.000152951 10 1 -0.000006125 -0.000068486 -0.000011679 11 1 -0.000000608 -0.000030139 -0.000035756 12 1 0.000005856 -0.000068889 -0.000011907 13 1 0.000246167 0.000071883 0.000021641 14 1 0.000515084 0.000194862 0.000191633 15 1 -0.000515209 0.000195066 0.000191687 16 1 -0.000246106 0.000071783 0.000021377 ------------------------------------------------------------------- Cartesian Forces: Max 0.002910884 RMS 0.000667899 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 8.42703 # 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 0.792245 1.166187 -0.215795 2 6 0 1.402229 -0.045959 0.446956 3 6 0 1.784574 -1.126750 -0.197768 4 6 0 -1.784501 -1.126814 -0.197916 5 6 0 -1.402221 -0.046075 0.446932 6 6 0 -0.792327 1.166211 -0.215653 7 1 0 1.143911 2.064069 0.278782 8 1 0 1.484610 -0.010195 1.519444 9 1 0 -1.484583 -0.010459 1.519427 10 1 0 -1.130725 1.214082 -1.243439 11 1 0 -1.143884 2.063979 0.279207 12 1 0 1.130464 1.213795 -1.243652 13 1 0 2.185992 -1.980409 0.314257 14 1 0 1.701218 -1.208600 -1.266372 15 1 0 -1.701164 -1.208532 -1.266532 16 1 0 -2.185844 -1.980563 0.314019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510172 0.000000 3 C 2.498521 1.315282 0.000000 4 C 3.449318 3.426274 3.569075 0.000000 5 C 2.593157 2.804450 3.426246 1.315282 0.000000 6 C 1.584571 2.593160 3.449407 2.498538 1.510174 7 H 1.083729 2.132423 3.289206 4.357129 3.311158 8 H 2.207782 1.076242 2.070143 3.857881 3.079831 9 H 3.095067 3.079795 3.857753 2.070137 1.076242 10 H 2.180862 3.295602 3.882254 2.645815 2.125808 11 H 2.190811 3.310992 4.357078 3.289255 2.132415 12 H 1.083120 2.125792 2.645730 3.881886 3.295427 13 H 3.482033 2.091409 1.073331 4.093380 4.078544 14 H 2.751283 2.092037 1.074970 3.646714 3.730712 15 H 3.600059 3.730773 3.646823 1.074971 2.092040 16 H 4.364831 4.078558 4.093305 1.073331 2.091405 6 7 8 9 10 6 C 0.000000 7 H 2.190806 0.000000 8 H 3.094985 2.440879 0.000000 9 H 2.207776 3.570973 2.969193 0.000000 10 H 1.083120 2.865939 3.996543 3.042720 0.000000 11 H 1.083728 2.287795 3.570626 2.440802 1.743831 12 H 2.180865 1.743833 3.042741 3.996483 2.261189 13 H 4.364906 4.176721 2.413743 4.336618 4.861255 14 H 3.600209 3.661756 3.040372 4.398357 3.726904 15 H 2.751316 4.603517 4.398503 3.040370 2.488974 16 H 3.482044 5.239042 4.336777 2.413728 3.707385 11 12 13 14 15 11 H 0.000000 12 H 2.866107 0.000000 13 H 5.238929 3.707312 0.000000 14 H 4.603606 2.488830 1.824577 0.000000 15 H 3.661857 3.726434 4.266693 3.402382 0.000000 16 H 4.176746 4.860881 4.371836 4.266476 1.824578 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): 4.8697085 2.7769329 2.0263800 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1504291123 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.679928171 A.U. after 10 cycles Convg = 0.2874D-08 -V/T = 2.0018 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=4652799. 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= 1.94D+01 2.27D+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= 5.09D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-05 8.92D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-07 5.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-10 3.91D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-15 1.34D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042051 -0.000427088 -0.000208200 2 6 -0.000134004 -0.000589787 0.000078138 3 6 0.002671713 0.000990208 0.000111045 4 6 -0.002671771 0.000990653 0.000108997 5 6 0.000134465 -0.000590809 0.000078075 6 6 0.000041693 -0.000426107 -0.000205754 7 1 0.000000294 -0.000029362 -0.000030713 8 1 -0.000236221 -0.000140505 -0.000167036 9 1 0.000236398 -0.000140813 -0.000167319 10 1 -0.000006298 -0.000060550 -0.000010302 11 1 -0.000000121 -0.000029360 -0.000030106 12 1 0.000005992 -0.000061001 -0.000010568 13 1 0.000226984 0.000067686 0.000021097 14 1 0.000470746 0.000189507 0.000205867 15 1 -0.000470902 0.000189758 0.000205987 16 1 -0.000226918 0.000067570 0.000020792 ------------------------------------------------------------------- Cartesian Forces: Max 0.002671771 RMS 0.000619011 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 8.71773 # 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 0.791866 1.162366 -0.217592 2 6 0 1.400224 -0.048995 0.447983 3 6 0 1.808700 -1.120079 -0.196958 4 6 0 -1.808628 -1.120140 -0.197124 5 6 0 -1.400210 -0.049120 0.447958 6 6 0 -0.791951 1.162399 -0.217426 7 1 0 1.144050 2.060777 0.275882 8 1 0 1.460284 -0.020550 1.522179 9 1 0 -1.460237 -0.020849 1.522161 10 1 0 -1.131386 1.208035 -1.244963 11 1 0 -1.144003 2.060681 0.276376 12 1 0 1.131091 1.207696 -1.245212 13 1 0 2.209484 -1.972997 0.316798 14 1 0 1.749161 -1.194080 -1.267715 15 1 0 -1.749124 -1.193986 -1.267895 16 1 0 -2.209327 -1.973161 0.316527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510128 0.000000 3 C 2.498786 1.315302 0.000000 4 C 3.460176 3.443870 3.617327 0.000000 5 C 2.591496 2.800434 3.443831 1.315302 0.000000 6 C 1.583817 2.591501 3.460276 2.498805 1.510130 7 H 1.083833 2.132225 3.283775 4.365807 3.309764 8 H 2.207460 1.076250 2.070214 3.853685 3.055683 9 H 3.081997 3.055632 3.853521 2.070207 1.076250 10 H 2.180934 3.294729 3.893910 2.641405 2.125721 11 H 2.190562 3.309573 4.365745 3.283832 2.132216 12 H 1.083112 2.125703 2.641311 3.893488 3.294525 13 H 3.482200 2.091385 1.073332 4.139650 4.092480 14 H 2.751728 2.092031 1.074961 3.716112 3.764705 15 H 3.621071 3.764788 3.716245 1.074962 2.092035 16 H 4.373096 4.092499 4.139560 1.073333 2.091381 6 7 8 9 10 6 C 0.000000 7 H 2.190557 0.000000 8 H 3.081909 2.446464 0.000000 9 H 2.207452 3.559310 2.920521 0.000000 10 H 1.083112 2.866662 3.985380 3.045534 0.000000 11 H 1.083832 2.288053 3.558913 2.446375 1.744029 12 H 2.180937 1.744031 3.045556 3.985305 2.262477 13 H 4.373181 4.172308 2.413771 4.327890 4.870264 14 H 3.621236 3.652800 3.040416 4.411362 3.750763 15 H 2.751765 4.620301 4.411549 3.040414 2.480288 16 H 3.482211 5.245898 4.328087 2.413755 3.704081 11 12 13 14 15 11 H 0.000000 12 H 2.866856 0.000000 13 H 5.245766 3.704000 0.000000 14 H 4.620398 2.480130 1.824634 0.000000 15 H 3.652917 3.750230 4.334592 3.498284 0.000000 16 H 4.172339 4.869833 4.418811 4.334330 1.824635 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): 4.9021877 2.7409648 2.0135603 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9481284271 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.680339473 A.U. after 10 cycles Convg = 0.2875D-08 -V/T = 2.0018 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=4652799. 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= 1.92D+01 2.25D+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= 5.01D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D-03 1.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-05 9.01D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 5.77D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-10 3.89D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.38D-15 1.33D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.70 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 -0.000038169 -0.000400969 -0.000188791 2 6 -0.000091183 -0.000580285 0.000033595 3 6 0.002448950 0.000952735 0.000130559 4 6 -0.002449066 0.000953302 0.000128221 5 6 0.000091761 -0.000581570 0.000033505 6 6 0.000037763 -0.000399878 -0.000185970 7 1 -0.000000321 -0.000028552 -0.000025667 8 1 -0.000206684 -0.000135400 -0.000174078 9 1 0.000206896 -0.000135776 -0.000174462 10 1 -0.000005993 -0.000053180 -0.000009026 11 1 0.000000521 -0.000028560 -0.000024969 12 1 0.000005642 -0.000053695 -0.000009340 13 1 0.000210932 0.000064408 0.000020698 14 1 0.000424848 0.000181421 0.000212589 15 1 -0.000425035 0.000181728 0.000212792 16 1 -0.000210862 0.000064271 0.000020345 ------------------------------------------------------------------- Cartesian Forces: Max 0.002449066 RMS 0.000572650 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 9.00842 # 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 0.791494 1.158452 -0.219349 2 6 0 1.398486 -0.052172 0.448728 3 6 0 1.832855 -1.113208 -0.195940 4 6 0 -1.832785 -1.113265 -0.196130 5 6 0 -1.398465 -0.052309 0.448702 6 6 0 -0.791584 1.158496 -0.219153 7 1 0 1.144121 2.057292 0.273258 8 1 0 1.436840 -0.031271 1.524086 9 1 0 -1.436765 -0.031615 1.524066 10 1 0 -1.132052 1.202259 -1.246422 11 1 0 -1.144048 2.057188 0.273839 12 1 0 1.131714 1.201853 -1.246715 13 1 0 2.233314 -1.965318 0.319412 14 1 0 1.796646 -1.179129 -1.268247 15 1 0 -1.796633 -1.179000 -1.268452 16 1 0 -2.233147 -1.965494 0.319100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510091 0.000000 3 C 2.499083 1.315322 0.000000 4 C 3.471033 3.461628 3.665639 0.000000 5 C 2.590010 2.796951 3.461574 1.315321 0.000000 6 C 1.583078 2.590017 3.471146 2.499105 1.510094 7 H 1.083938 2.131978 3.278196 4.374325 3.308465 8 H 2.207142 1.076245 2.070243 3.849714 3.032466 9 H 3.069347 3.032395 3.849503 2.070235 1.076245 10 H 2.181015 3.294048 3.905838 2.637383 2.125643 11 H 2.190270 3.308241 4.374249 3.278262 2.131967 12 H 1.083104 2.125623 2.637278 3.905349 3.293807 13 H 3.482390 2.091360 1.073334 4.186279 4.106840 14 H 2.752236 2.092025 1.074942 3.785042 3.798206 15 H 3.641798 3.798319 3.785207 1.074943 2.092029 16 H 4.381485 4.106867 4.186170 1.073334 2.091356 6 7 8 9 10 6 C 0.000000 7 H 2.190264 0.000000 8 H 3.069251 2.452010 0.000000 9 H 2.207133 3.548102 2.873605 0.000000 10 H 1.083105 2.867311 3.974483 3.048098 0.000000 11 H 1.083937 2.288169 3.547642 2.451908 1.744202 12 H 2.181018 1.744204 3.048120 3.974388 2.263766 13 H 4.381583 4.167716 2.413741 4.319707 4.879658 14 H 3.641981 3.643686 3.040422 4.423658 3.774753 15 H 2.752279 4.636646 4.423901 3.040420 2.472356 16 H 3.482403 5.252699 4.319955 2.413722 3.701071 11 12 13 14 15 11 H 0.000000 12 H 2.867538 0.000000 13 H 5.252542 3.700979 0.000000 14 H 4.636751 2.472180 1.824674 0.000000 15 H 3.643822 3.774142 4.402281 3.593279 0.000000 16 H 4.167752 4.879155 4.466460 4.401962 1.824675 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): 4.9366526 2.7052167 2.0004726 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7469529576 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.680717247 A.U. after 10 cycles Convg = 0.2832D-08 -V/T = 2.0018 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=4652799. 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= 1.91D+01 2.24D+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= 4.92D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-03 1.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 9.09D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-07 5.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.60D-10 3.86D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-12 2.22D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.26D-15 1.31D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.81 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 -0.000033788 -0.000377897 -0.000168828 2 6 -0.000036527 -0.000563761 -0.000006537 3 6 0.002236895 0.000911211 0.000146076 4 6 -0.002237070 0.000911933 0.000143375 5 6 0.000037239 -0.000565382 -0.000006666 6 6 0.000033321 -0.000376656 -0.000165521 7 1 -0.000000981 -0.000027646 -0.000021271 8 1 -0.000175263 -0.000128152 -0.000174622 9 1 0.000175511 -0.000128614 -0.000175136 10 1 -0.000005338 -0.000046478 -0.000007870 11 1 0.000001215 -0.000027667 -0.000020454 12 1 0.000004930 -0.000047079 -0.000008248 13 1 0.000196632 0.000061732 0.000020442 14 1 0.000378533 0.000171256 0.000212462 15 1 -0.000378753 0.000171635 0.000212772 16 1 -0.000196557 0.000061566 0.000020028 ------------------------------------------------------------------- Cartesian Forces: Max 0.002237070 RMS 0.000527956 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 9.29911 # 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 0.791135 1.154411 -0.221051 2 6 0 1.397161 -0.055457 0.449205 3 6 0 1.857081 -1.106141 -0.194737 4 6 0 -1.857015 -1.106192 -0.194957 5 6 0 -1.397130 -0.055610 0.449177 6 6 0 -0.791230 1.154470 -0.220816 7 1 0 1.144107 2.053615 0.270876 8 1 0 1.414656 -0.042230 1.525210 9 1 0 -1.414544 -0.042635 1.525186 10 1 0 -1.132694 1.196718 -1.247812 11 1 0 -1.144000 2.053501 0.271571 12 1 0 1.132301 1.196226 -1.248163 13 1 0 2.257669 -1.957310 0.322071 14 1 0 1.843466 -1.163845 -1.268015 15 1 0 -1.843484 -1.163668 -1.268251 16 1 0 -2.257489 -1.957503 0.321704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510064 0.000000 3 C 2.499406 1.315342 0.000000 4 C 3.481911 3.479749 3.714097 0.000000 5 C 2.588795 2.794291 3.479674 1.315342 0.000000 6 C 1.582365 2.588804 3.482039 2.499431 1.510066 7 H 1.084043 2.131671 3.272489 4.382706 3.307342 8 H 2.206843 1.076228 2.070233 3.846404 3.010676 9 H 3.057332 3.010578 3.846129 2.070224 1.076229 10 H 2.181088 3.293627 3.918021 2.633730 2.125564 11 H 2.189928 3.307076 4.382610 3.272567 2.131659 12 H 1.083099 2.125540 2.633611 3.917446 3.293339 13 H 3.482602 2.091336 1.073336 4.233479 4.121914 14 H 2.752789 2.092023 1.074915 3.853354 3.831239 15 H 3.662149 3.831393 3.853561 1.074916 2.092028 16 H 4.390068 4.121954 4.233346 1.073336 2.091330 6 7 8 9 10 6 C 0.000000 7 H 2.189921 0.000000 8 H 3.057227 2.457462 0.000000 9 H 2.206831 3.537549 2.829200 0.000000 10 H 1.083099 2.867841 3.964043 3.050402 0.000000 11 H 1.084042 2.288107 3.537007 2.457342 1.744342 12 H 2.181091 1.744344 3.050426 3.963920 2.264996 13 H 4.390181 4.162952 2.413659 4.312611 4.889477 14 H 3.662353 3.634465 3.040396 4.435506 3.798709 15 H 2.752839 4.652475 4.435823 3.040394 2.465170 16 H 3.482617 5.259516 4.312928 2.413637 3.698331 11 12 13 14 15 11 H 0.000000 12 H 2.868111 0.000000 13 H 5.259326 3.698226 0.000000 14 H 4.652589 2.464971 1.824699 0.000000 15 H 3.634626 3.798000 4.469726 3.686950 0.000000 16 H 4.162994 4.888882 4.515158 4.469332 1.824700 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): 4.9732186 2.6694795 1.9870208 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5435316130 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.681062215 A.U. after 10 cycles Convg = 0.2756D-08 -V/T = 2.0018 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=4652799. 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= 1.89D+01 2.22D+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= 4.83D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.15D-03 1.70D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-05 9.14D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-07 5.86D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-10 3.82D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-15 1.17D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.92 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 -0.000029091 -0.000356608 -0.000149380 2 6 0.000022270 -0.000541522 -0.000040830 3 6 0.002031876 0.000865952 0.000157431 4 6 -0.002032109 0.000866881 0.000154258 5 6 -0.000021398 -0.000543578 -0.000041012 6 6 0.000028542 -0.000355157 -0.000145425 7 1 -0.000001601 -0.000026592 -0.000017570 8 1 -0.000144114 -0.000119467 -0.000169907 9 1 0.000144403 -0.000120041 -0.000170589 10 1 -0.000004476 -0.000040485 -0.000006835 11 1 0.000001881 -0.000026631 -0.000016596 12 1 0.000003993 -0.000041201 -0.000007298 13 1 0.000182994 0.000059416 0.000020242 14 1 0.000333016 0.000159676 0.000206655 15 1 -0.000333271 0.000160150 0.000207104 16 1 -0.000182914 0.000059208 0.000019752 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032109 RMS 0.000484480 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 9.58979 # 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 0.790791 1.150217 -0.222692 2 6 0 1.396351 -0.058823 0.449437 3 6 0 1.881398 -1.098879 -0.193373 4 6 0 -1.881337 -1.098921 -0.193634 5 6 0 -1.396307 -0.059000 0.449405 6 6 0 -0.790895 1.150295 -0.222405 7 1 0 1.143998 2.049752 0.268695 8 1 0 1.393990 -0.053326 1.525623 9 1 0 -1.393827 -0.053816 1.525592 10 1 0 -1.133292 1.191370 -1.249134 11 1 0 -1.143847 2.049622 0.269541 12 1 0 1.132825 1.190764 -1.249562 13 1 0 2.282658 -1.948932 0.324751 14 1 0 1.889455 -1.148301 -1.267090 15 1 0 -1.889518 -1.148060 -1.267365 16 1 0 -2.282462 -1.949146 0.324314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510046 0.000000 3 C 2.499743 1.315367 0.000000 4 C 3.492812 3.498369 3.762735 0.000000 5 C 2.587918 2.792659 3.498265 1.315366 0.000000 6 C 1.581686 2.587931 3.492960 2.499773 1.510049 7 H 1.084149 2.131300 3.266671 4.390961 3.306454 8 H 2.206574 1.076202 2.070191 3.844070 2.990658 9 H 3.046103 2.990523 3.843708 2.070181 1.076202 10 H 2.181140 3.293512 3.930423 2.630415 2.125473 11 H 2.189531 3.306132 4.390837 3.266764 2.131285 12 H 1.083094 2.125444 2.630277 3.929735 3.293161 13 H 3.482827 2.091315 1.073338 4.281366 4.137894 14 H 2.753364 2.092027 1.074884 3.920920 3.863827 15 H 3.682047 3.864037 3.921184 1.074886 2.092033 16 H 4.398881 4.137951 4.281201 1.073338 2.091308 6 7 8 9 10 6 C 0.000000 7 H 2.189523 0.000000 8 H 3.045985 2.462783 0.000000 9 H 2.206559 3.527795 2.787816 0.000000 10 H 1.083095 2.868217 3.954199 3.052453 0.000000 11 H 1.084147 2.287844 3.527144 2.462641 1.744443 12 H 2.181143 1.744445 3.052477 3.954039 2.266117 13 H 4.399013 4.158024 2.413533 4.306974 4.899727 14 H 3.682279 3.625173 3.040345 4.447123 3.822483 15 H 2.753424 4.667729 4.447543 3.040343 2.458687 16 H 3.482845 5.266394 4.307385 2.413507 3.695832 11 12 13 14 15 11 H 0.000000 12 H 2.868544 0.000000 13 H 5.266158 3.695710 0.000000 14 H 4.667854 2.458458 1.824714 0.000000 15 H 3.625365 3.821645 4.536880 3.778972 0.000000 16 H 4.158075 4.899011 4.565120 4.536387 1.824715 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): 5.0119631 2.6336450 1.9731618 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3356122157 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.681375191 A.U. after 10 cycles Convg = 0.2657D-08 -V/T = 2.0018 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=4652799. 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= 1.87D+01 2.21D+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= 4.73D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-03 1.69D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-05 9.18D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 6.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 3.71D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-15 1.20D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.03 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 -0.000024311 -0.000335937 -0.000131270 2 6 0.000078573 -0.000515076 -0.000068540 3 6 0.001831908 0.000817489 0.000164783 4 6 -0.001832196 0.000818701 0.000160977 5 6 -0.000077506 -0.000517713 -0.000068794 6 6 0.000023644 -0.000334189 -0.000126429 7 1 -0.000002117 -0.000025365 -0.000014548 8 1 -0.000114968 -0.000110010 -0.000161484 9 1 0.000115306 -0.000110734 -0.000162393 10 1 -0.000003545 -0.000035171 -0.000005907 11 1 0.000002459 -0.000025426 -0.000013356 12 1 0.000002960 -0.000036048 -0.000006488 13 1 0.000169253 0.000057258 0.000019989 14 1 0.000289400 0.000147315 0.000196712 15 1 -0.000289693 0.000147914 0.000197351 16 1 -0.000169167 0.000056991 0.000019398 ------------------------------------------------------------------- Cartesian Forces: Max 0.001832196 RMS 0.000442046 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 9.88047 # 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 0.790466 1.145850 -0.224273 2 6 0 1.396111 -0.062251 0.449451 3 6 0 1.905798 -1.091422 -0.191871 4 6 0 -1.905745 -1.091453 -0.192185 5 6 0 -1.396048 -0.062461 0.449413 6 6 0 -0.790580 1.145953 -0.223915 7 1 0 1.143792 2.045711 0.266664 8 1 0 1.374967 -0.064490 1.525409 9 1 0 -1.374733 -0.065096 1.525368 10 1 0 -1.133833 1.186174 -1.250389 11 1 0 -1.143581 2.045558 0.267720 12 1 0 1.133265 1.185411 -1.250925 13 1 0 2.308312 -1.940158 0.327444 14 1 0 1.934502 -1.132546 -1.265552 15 1 0 -1.934628 -1.132216 -1.265877 16 1 0 -2.308094 -1.940402 0.326911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510039 0.000000 3 C 2.500080 1.315396 0.000000 4 C 3.503728 3.517557 3.811543 0.000000 5 C 2.587414 2.792159 3.517413 1.315395 0.000000 6 C 1.581047 2.587431 3.503902 2.500117 1.510042 7 H 1.084254 2.130864 3.260753 4.399092 3.305839 8 H 2.206344 1.076169 2.070126 3.842897 2.972591 9 H 3.035741 2.972404 3.842413 2.070114 1.076169 10 H 2.181162 3.293728 3.943002 2.627400 2.125365 11 H 2.189080 3.305439 4.398930 3.260866 2.130845 12 H 1.083092 2.125329 2.627236 3.942159 3.293290 13 H 3.483058 2.091299 1.073340 4.329964 4.154865 14 H 2.753937 2.092040 1.074852 3.987644 3.895992 15 H 3.701440 3.896280 3.987985 1.074854 2.092048 16 H 4.407928 4.154949 4.329756 1.073340 2.091290 6 7 8 9 10 6 C 0.000000 7 H 2.189070 0.000000 8 H 3.035606 2.467961 0.000000 9 H 2.206324 3.518922 2.749701 0.000000 10 H 1.083093 2.868419 3.945035 3.054266 0.000000 11 H 1.084253 2.287373 3.518120 2.467787 1.744503 12 H 2.181166 1.744506 3.054292 3.944823 2.267098 13 H 4.408085 4.152945 2.413376 4.302987 4.910385 14 H 3.701708 3.615830 3.040278 4.458669 3.845956 15 H 2.754012 4.682367 4.459231 3.040276 2.452844 16 H 3.483079 5.273352 4.303531 2.413344 3.693540 11 12 13 14 15 11 H 0.000000 12 H 2.868826 0.000000 13 H 5.273051 3.693395 0.000000 14 H 4.682507 2.452574 1.824721 0.000000 15 H 3.616065 3.844942 4.603692 3.869130 0.000000 16 H 4.153008 4.909503 4.616406 4.603063 1.824724 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): 5.0529272 2.5976983 1.9589002 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1220840108 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.681657137 A.U. after 10 cycles Convg = 0.2545D-08 -V/T = 2.0018 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=4652799. 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= 1.85D+01 2.19D+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= 4.64D-01 1.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-03 1.68D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-05 9.19D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-07 5.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-10 3.73D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-15 1.22D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019681 -0.000314925 -0.000115051 2 6 0.000127451 -0.000485993 -0.000089641 3 6 0.001636279 0.000766549 0.000168573 4 6 -0.001636615 0.000768163 0.000163887 5 6 -0.000126134 -0.000489434 -0.000089991 6 6 0.000018844 -0.000312746 -0.000108961 7 1 -0.000002488 -0.000023957 -0.000012142 8 1 -0.000088972 -0.000100343 -0.000150990 9 1 0.000089370 -0.000101275 -0.000152221 10 1 -0.000002665 -0.000030455 -0.000005058 11 1 0.000002917 -0.000024049 -0.000010645 12 1 0.000001937 -0.000031559 -0.000005804 13 1 0.000154974 0.000055083 0.000019595 14 1 0.000248512 0.000134719 0.000184335 15 1 -0.000248849 0.000135493 0.000185246 16 1 -0.000154880 0.000054728 0.000018866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636615 RMS 0.000400640 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 10.17116 # 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 0.790161 1.141298 -0.225804 2 6 0 1.396450 -0.065726 0.449274 3 6 0 1.930258 -1.083773 -0.190246 4 6 0 -1.930217 -1.083788 -0.190635 5 6 0 -1.396359 -0.065984 0.449229 6 6 0 -0.790290 1.141437 -0.225343 7 1 0 1.143496 2.041503 0.264728 8 1 0 1.357595 -0.075680 1.524657 9 1 0 -1.357260 -0.076457 1.524599 10 1 0 -1.134320 1.181099 -1.251579 11 1 0 -1.143199 2.041317 0.266085 12 1 0 1.133606 1.180109 -1.252268 13 1 0 2.334597 -1.930982 0.330150 14 1 0 1.978557 -1.116609 -1.263478 15 1 0 -1.978770 -1.116148 -1.263873 16 1 0 -2.334348 -1.931267 0.329481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510041 0.000000 3 C 2.500406 1.315431 0.000000 4 C 3.514640 3.537322 3.860475 0.000000 5 C 2.587289 2.792809 3.537118 1.315430 0.000000 6 C 1.580450 2.587312 3.514851 2.500453 1.510044 7 H 1.084359 2.130365 3.254742 4.407097 3.305511 8 H 2.206158 1.076131 2.070046 3.842944 2.956502 9 H 3.026261 2.956240 3.842285 2.070030 1.076132 10 H 2.181152 3.294278 3.955719 2.624646 2.125236 11 H 2.188577 3.304997 4.406878 3.254884 2.130340 12 H 1.083092 2.125191 2.624445 3.954656 3.293716 13 H 3.483285 2.091289 1.073342 4.379223 4.172821 14 H 2.754486 2.092062 1.074820 4.053465 3.927751 15 H 3.720300 3.928151 4.053915 1.074823 2.092072 16 H 4.417188 4.172942 4.378953 1.073342 2.091279 6 7 8 9 10 6 C 0.000000 7 H 2.188565 0.000000 8 H 3.026101 2.472999 0.000000 9 H 2.206132 3.510955 2.714855 0.000000 10 H 1.083093 2.868436 3.936575 3.055866 0.000000 11 H 1.084358 2.286696 3.509937 2.472781 1.744523 12 H 2.181157 1.744526 3.055895 3.936288 2.267927 13 H 4.417381 4.147726 2.413198 4.300672 4.921412 14 H 3.720619 3.606439 3.040202 4.470231 3.869057 15 H 2.754582 4.696374 4.470997 3.040199 2.447568 16 H 3.483311 5.280388 4.301406 2.413158 3.691428 11 12 13 14 15 11 H 0.000000 12 H 2.868958 0.000000 13 H 5.279994 3.691248 0.000000 14 H 4.696533 2.447239 1.824724 0.000000 15 H 3.606735 3.867793 4.670118 3.957327 0.000000 16 H 4.147805 4.920295 4.668945 4.669297 1.824727 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): 5.0961240 2.5616993 1.9442786 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9028599697 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.681909143 A.U. after 10 cycles Convg = 0.2429D-08 -V/T = 2.0018 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=4652799. 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= 1.83D+01 2.17D+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= 4.55D-01 1.23D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-03 1.67D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-05 9.23D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-07 6.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-10 3.68D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-15 1.21D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.25 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 -0.000015400 -0.000292916 -0.000101019 2 6 0.000166073 -0.000455676 -0.000104698 3 6 0.001445105 0.000713939 0.000169434 4 6 -0.001445480 0.000716150 0.000163475 5 6 -0.000164418 -0.000460281 -0.000105180 6 6 0.000014311 -0.000290093 -0.000093112 7 1 -0.000002694 -0.000022378 -0.000010279 8 1 -0.000066641 -0.000090875 -0.000139872 9 1 0.000067115 -0.000092108 -0.000141587 10 1 -0.000001925 -0.000026211 -0.000004249 11 1 0.000003249 -0.000022512 -0.000008335 12 1 0.000000990 -0.000027649 -0.000005239 13 1 0.000140031 0.000052739 0.000019029 14 1 0.000210805 0.000122296 0.000171102 15 1 -0.000211193 0.000123326 0.000172427 16 1 -0.000139927 0.000052247 0.000018103 ------------------------------------------------------------------- Cartesian Forces: Max 0.001445480 RMS 0.000360346 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 10.46184 # 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 0.789873 1.136557 -0.227303 2 6 0 1.397340 -0.069239 0.448934 3 6 0 1.954746 -1.075933 -0.188506 4 6 0 -1.954722 -1.075922 -0.189004 5 6 0 -1.397207 -0.069569 0.448877 6 6 0 -0.790025 1.136749 -0.226689 7 1 0 1.143125 2.037139 0.262825 8 1 0 1.341786 -0.086881 1.523444 9 1 0 -1.341299 -0.087913 1.523359 10 1 0 -1.134767 1.176129 -1.252698 11 1 0 -1.142700 2.036904 0.264634 12 1 0 1.133836 1.174802 -1.253616 13 1 0 2.361436 -1.921409 0.332881 14 1 0 2.021616 -1.100496 -1.260933 15 1 0 -2.021963 -1.099840 -1.261427 16 1 0 -2.361140 -1.921757 0.332011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510051 0.000000 3 C 2.500709 1.315472 0.000000 4 C 3.525526 3.557625 3.909468 0.000000 5 C 2.587523 2.794547 3.557333 1.315470 0.000000 6 C 1.579898 2.587554 3.525789 2.500771 1.510054 7 H 1.084464 2.129810 3.248639 4.414970 3.305468 8 H 2.206020 1.076091 2.069957 3.844171 2.942292 9 H 3.017621 2.941918 3.843252 2.069937 1.076092 10 H 2.181110 3.295157 3.968550 2.622119 2.125088 11 H 2.188028 3.304785 4.414665 3.248824 2.129777 12 H 1.083094 2.125029 2.621862 3.967159 3.294408 13 H 3.483499 2.091288 1.073345 4.429044 4.191678 14 H 2.754993 2.092094 1.074791 4.118361 3.959118 15 H 3.738623 3.959685 4.118974 1.074795 2.092108 16 H 4.426624 4.191857 4.428683 1.073345 2.091273 6 7 8 9 10 6 C 0.000000 7 H 2.188011 0.000000 8 H 3.017425 2.477920 0.000000 9 H 2.205985 3.503877 2.683086 0.000000 10 H 1.083095 2.868265 3.928801 3.057278 0.000000 11 H 1.084462 2.285826 3.502533 2.477635 1.744504 12 H 2.181117 1.744508 3.057311 3.928401 2.268604 13 H 4.426867 4.142378 2.413011 4.299906 4.932772 14 H 3.739017 3.596991 3.040122 4.481831 3.891766 15 H 2.755120 4.709752 4.482901 3.040120 2.442791 16 H 3.483534 5.287487 4.300924 2.412958 3.689471 11 12 13 14 15 11 H 0.000000 12 H 2.868958 0.000000 13 H 5.286953 3.689240 0.000000 14 H 4.709939 2.442373 1.824725 0.000000 15 H 3.597378 3.890131 4.736135 4.043579 0.000000 16 H 4.142479 4.931303 4.722576 4.735028 1.824729 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): 5.1415509 2.5257563 1.9293634 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6786295324 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.682132373 A.U. after 10 cycles Convg = 0.2318D-08 -V/T = 2.0018 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=4652799. 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= 1.81D+01 2.16D+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= 4.45D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-03 1.66D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-05 9.32D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-07 5.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-10 3.63D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-15 1.20D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.36 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 -0.000011615 -0.000269611 -0.000089311 2 6 0.000193667 -0.000425135 -0.000114629 3 6 0.001258924 0.000660384 0.000168090 4 6 -0.001259323 0.000663525 0.000160207 5 6 -0.000191531 -0.000431517 -0.000115307 6 6 0.000010139 -0.000265795 -0.000078642 7 1 -0.000002728 -0.000020644 -0.000008902 8 1 -0.000047934 -0.000081825 -0.000129164 9 1 0.000048511 -0.000083516 -0.000131653 10 1 -0.000001383 -0.000022294 -0.000003429 11 1 0.000003473 -0.000020841 -0.000006277 12 1 0.000000137 -0.000024243 -0.000004791 13 1 0.000124524 0.000050121 0.000018316 14 1 0.000176358 0.000110281 0.000158198 15 1 -0.000176807 0.000111701 0.000160196 16 1 -0.000124411 0.000049408 0.000017096 ------------------------------------------------------------------- Cartesian Forces: Max 0.001259323 RMS 0.000321296 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 10.75253 # 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 0.789600 1.131623 -0.228799 2 6 0 1.398733 -0.072782 0.448451 3 6 0 1.979226 -1.067904 -0.186647 4 6 0 -1.979228 -1.067853 -0.187314 5 6 0 -1.398535 -0.073228 0.448375 6 6 0 -0.789787 1.131900 -0.227942 7 1 0 1.142702 2.032635 0.260877 8 1 0 1.327401 -0.098083 1.521834 9 1 0 -1.326676 -0.099522 1.521702 10 1 0 -1.135209 1.171281 -1.253728 11 1 0 -1.142076 2.032320 0.263400 12 1 0 1.133934 1.169418 -1.255008 13 1 0 2.388730 -1.911449 0.335669 14 1 0 2.063714 -1.084211 -1.257961 15 1 0 -2.064269 -1.083246 -1.258604 16 1 0 -2.388359 -1.911897 0.334487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510067 0.000000 3 C 2.500981 1.315519 0.000000 4 C 3.536357 3.578405 3.958454 0.000000 5 C 2.588081 2.797267 3.577974 1.315517 0.000000 6 C 1.579387 2.588124 3.536704 2.501066 1.510070 7 H 1.084568 2.129206 3.242437 4.422709 3.305707 8 H 2.205930 1.076048 2.069864 3.846483 2.929788 9 H 3.009750 2.929238 3.845154 2.069837 1.076051 10 H 2.181041 3.296356 3.981496 2.619796 2.124923 11 H 2.187438 3.304756 4.422269 3.242690 2.129159 12 H 1.083097 2.124842 2.619452 3.979589 3.295312 13 H 3.483695 2.091294 1.073347 4.479310 4.211310 14 H 2.755442 2.092135 1.074764 4.182336 3.990092 15 H 3.756422 3.990921 4.183202 1.074770 2.092155 16 H 4.436184 4.211579 4.478806 1.073347 2.091274 6 7 8 9 10 6 C 0.000000 7 H 2.187415 0.000000 8 H 3.009496 2.482758 0.000000 9 H 2.205879 3.497656 2.654077 0.000000 10 H 1.083098 2.867897 3.921667 3.058531 0.000000 11 H 1.084565 2.284780 3.495797 2.482368 1.744451 12 H 2.181049 1.744457 3.058569 3.921088 2.269143 13 H 4.436508 4.136905 2.412821 4.300464 4.944446 14 H 3.756934 3.587459 3.040044 4.493426 3.914124 15 H 2.755619 4.722520 4.494975 3.040042 2.438456 16 H 3.483742 5.294634 4.301928 2.412749 3.687655 11 12 13 14 15 11 H 0.000000 12 H 2.868865 0.000000 13 H 5.293876 3.687345 0.000000 14 H 4.722753 2.437898 1.824723 0.000000 15 H 3.587991 3.911906 4.801752 4.127983 0.000000 16 H 4.137043 4.942423 4.777089 4.800199 1.824729 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): 5.1892014 2.4899980 1.9142309 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4505425496 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.682328010 A.U. after 10 cycles Convg = 0.2213D-08 -V/T = 2.0018 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=4652799. 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= 1.79D+01 2.14D+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= 4.36D-01 1.21D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-03 1.65D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-05 9.37D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-07 5.95D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-10 3.57D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-12 2.11D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-15 1.18D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.46 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 -0.000008426 -0.000245071 -0.000080069 2 6 0.000211052 -0.000394814 -0.000120434 3 6 0.001078388 0.000606349 0.000165319 4 6 -0.001078773 0.000611032 0.000154370 5 6 -0.000208195 -0.000404084 -0.000121419 6 6 0.000006331 -0.000239648 -0.000064979 7 1 -0.000002585 -0.000018771 -0.000008012 8 1 -0.000032444 -0.000073221 -0.000119361 9 1 0.000033157 -0.000075647 -0.000123181 10 1 -0.000001079 -0.000018537 -0.000002521 11 1 0.000003634 -0.000019071 -0.000004298 12 1 -0.000000660 -0.000021307 -0.000004486 13 1 0.000108682 0.000047193 0.000017533 14 1 0.000144971 0.000098722 0.000146257 15 1 -0.000145488 0.000100772 0.000149432 16 1 -0.000108566 0.000046102 0.000015849 ------------------------------------------------------------------- Cartesian Forces: Max 0.001078773 RMS 0.000283652 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 11.04322 # 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 0.789333 1.126492 -0.230343 2 6 0 1.400575 -0.076344 0.447844 3 6 0 2.003660 -1.059691 -0.184646 4 6 0 -2.003706 -1.059573 -0.185592 5 6 0 -1.400266 -0.076986 0.447737 6 6 0 -0.789582 1.126911 -0.229076 7 1 0 1.142271 2.028009 0.258750 8 1 0 1.314295 -0.109258 1.519879 9 1 0 -1.313169 -0.111385 1.519663 10 1 0 -1.135709 1.166624 -1.254616 11 1 0 -1.141305 2.027558 0.262481 12 1 0 1.133853 1.163856 -1.256511 13 1 0 2.416380 -1.901110 0.338572 14 1 0 2.104888 -1.067774 -1.254578 15 1 0 -2.105793 -1.066284 -1.255461 16 1 0 -2.415884 -1.901726 0.336869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510089 0.000000 3 C 2.501214 1.315570 0.000000 4 C 3.547104 3.599598 4.007366 0.000000 5 C 2.588919 2.800842 3.598935 1.315568 0.000000 6 C 1.578916 2.588983 3.547591 2.501339 1.510092 7 H 1.084671 2.128563 3.236122 4.430324 3.306239 8 H 2.205888 1.076005 2.069771 3.849787 2.918797 9 H 3.002562 2.917950 3.847767 2.069733 1.076009 10 H 2.180948 3.297890 3.994615 2.617667 2.124750 11 H 2.186815 3.304833 4.429654 3.236491 2.128494 12 H 1.083102 2.124633 2.617178 3.991838 3.296348 13 H 3.483865 2.091308 1.073350 4.529910 4.231564 14 H 2.755820 2.092183 1.074740 4.245391 4.020652 15 H 3.773710 4.021921 4.246680 1.074750 2.092215 16 H 4.445813 4.231984 4.529168 1.073349 2.091278 6 7 8 9 10 6 C 0.000000 7 H 2.186780 0.000000 8 H 3.002209 2.487560 0.000000 9 H 2.205812 3.492291 2.627465 0.000000 10 H 1.083104 2.867308 3.915127 3.059645 0.000000 11 H 1.084667 2.283579 3.489557 2.486990 1.744369 12 H 2.180961 1.744376 3.059693 3.914243 2.269564 13 H 4.446271 4.131308 2.412635 4.302049 4.956467 14 H 3.774421 3.577802 3.039967 4.504910 3.936242 15 H 2.756081 4.734702 4.507263 3.039967 2.434531 16 H 3.483933 5.301828 4.304264 2.412531 3.685979 11 12 13 14 15 11 H 0.000000 12 H 2.868739 0.000000 13 H 5.300692 3.685537 0.000000 14 H 4.735010 2.433739 1.824719 0.000000 15 H 3.578581 3.933043 4.867023 4.210681 0.000000 16 H 4.131507 4.953512 4.832264 4.864726 1.824729 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): 5.2390731 2.4545521 1.8989554 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2199108966 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.682497218 A.U. after 10 cycles Convg = 0.2112D-08 -V/T = 2.0018 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=4652799. 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= 1.77D+01 2.12D+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= 4.26D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.85D-05 9.39D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 5.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-10 3.51D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-12 2.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-15 1.17D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.56 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 -0.000005926 -0.000219699 -0.000073748 2 6 0.000219962 -0.000364445 -0.000122973 3 6 0.000904075 0.000551880 0.000162039 4 6 -0.000904350 0.000559320 0.000145862 5 6 -0.000215960 -0.000378771 -0.000124484 6 6 0.000002780 -0.000211500 -0.000051101 7 1 -0.000002245 -0.000016777 -0.000007735 8 1 -0.000019598 -0.000064897 -0.000110381 9 1 0.000020489 -0.000068594 -0.000116677 10 1 -0.000001066 -0.000014725 -0.000001382 11 1 0.000003813 -0.000017257 -0.000002158 12 1 -0.000001504 -0.000018905 -0.000004395 13 1 0.000092758 0.000044019 0.000016802 14 1 0.000116302 0.000087486 0.000135298 15 1 -0.000116869 0.000090630 0.000140704 16 1 -0.000092662 0.000042237 0.000014330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904350 RMS 0.000247593 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 = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 11.33392 # 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 0.789059 1.121142 -0.232034 2 6 0 1.402828 -0.079888 0.447130 3 6 0 2.028009 -1.051307 -0.182446 4 6 0 -2.028134 -1.051065 -0.183895 5 6 0 -1.402316 -0.080893 0.446964 6 6 0 -0.789421 1.121822 -0.230011 7 1 0 1.141912 2.023297 0.256171 8 1 0 1.302382 -0.120294 1.517629 9 1 0 -1.300518 -0.123691 1.517251 10 1 0 -1.136403 1.162345 -1.255237 11 1 0 -1.140322 2.022592 0.262130 12 1 0 1.133476 1.157907 -1.258264 13 1 0 2.444310 -1.890376 0.341711 14 1 0 2.145135 -1.051269 -1.250763 15 1 0 -2.146682 -1.048812 -1.252070 16 1 0 -2.443581 -1.891305 0.339060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510116 0.000000 3 C 2.501398 1.315626 0.000000 4 C 3.557720 3.621170 4.056143 0.000000 5 C 2.589990 2.805143 3.620081 1.315624 0.000000 6 C 1.578481 2.590093 3.558464 2.501595 1.510119 7 H 1.084773 2.127894 3.229666 4.437854 3.307130 8 H 2.205898 1.075961 2.069680 3.854070 2.909169 9 H 2.995987 2.907775 3.850783 2.069624 1.075968 10 H 2.180836 3.299832 4.008072 2.615749 2.124580 11 H 2.186166 3.304884 4.436758 3.230250 2.127782 12 H 1.083108 2.124395 2.614995 4.003699 3.297373 13 H 3.484004 2.091331 1.073352 4.580771 4.252274 14 H 2.756107 2.092234 1.074718 4.307480 4.050718 15 H 3.790481 4.052791 4.309541 1.074735 2.092287 16 H 4.455440 4.252972 4.579594 1.073351 2.091284 6 7 8 9 10 6 C 0.000000 7 H 2.186109 0.000000 8 H 2.995453 2.492390 0.000000 9 H 2.205776 3.487885 2.602902 0.000000 10 H 1.083111 2.866411 3.909172 3.060639 0.000000 11 H 1.084768 2.282242 3.483538 2.491490 1.744261 12 H 2.180858 1.744272 3.060704 3.907723 2.269886 13 H 4.456144 4.125578 2.412463 4.304278 4.968990 14 H 3.791554 3.567950 3.039892 4.516063 3.958359 15 H 2.756523 4.746314 4.519892 3.039898 2.431026 16 H 3.484110 5.309119 4.307870 2.412299 3.684464 11 12 13 14 15 11 H 0.000000 12 H 2.868700 0.000000 13 H 5.307282 3.683780 0.000000 14 H 4.746757 2.429808 1.824713 0.000000 15 H 3.569186 3.953364 4.932097 4.291819 0.000000 16 H 4.125893 4.964320 4.887892 4.928439 1.824729 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): 5.2911675 2.4195338 1.8836045 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9880091304 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.682641127 A.U. after 10 cycles Convg = 0.2030D-08 -V/T = 2.0018 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=4652799. 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= 1.75D+01 2.10D+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= 4.17D-01 1.19D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-03 1.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-05 9.38D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-07 5.80D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-10 3.45D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 2.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-15 1.15D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.66 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 -0.000004295 -0.000194317 -0.000071773 2 6 0.000222435 -0.000332696 -0.000122814 3 6 0.000736471 0.000496342 0.000159677 4 6 -0.000736356 0.000509207 0.000133785 5 6 -0.000216494 -0.000356740 -0.000125321 6 6 -0.000000784 -0.000180896 -0.000035045 7 1 -0.000001653 -0.000014707 -0.000008485 8 1 -0.000008835 -0.000056449 -0.000101438 9 1 0.000009932 -0.000062540 -0.000112811 10 1 -0.000001459 -0.000010491 0.000000342 11 1 0.000004188 -0.000015540 0.000000562 12 1 -0.000002632 -0.000017312 -0.000004668 13 1 0.000076951 0.000040825 0.000016317 14 1 0.000090008 0.000076219 0.000124605 15 1 -0.000090524 0.000081437 0.000134674 16 1 -0.000076953 0.000037658 0.000012395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736471 RMS 0.000213339 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 11.62461 # 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 0.788738 1.115506 -0.234111 2 6 0 1.405494 -0.083307 0.446335 3 6 0 2.052205 -1.042796 -0.179902 4 6 0 -2.052494 -1.042299 -0.182370 5 6 0 -1.404562 -0.085065 0.446047 6 6 0 -0.789336 1.116727 -0.230523 7 1 0 1.141823 2.018582 0.252449 8 1 0 1.291740 -0.130827 1.515161 9 1 0 -1.288351 -0.136860 1.514427 10 1 0 -1.137627 1.158954 -1.255247 11 1 0 -1.138943 2.017351 0.263024 12 1 0 1.132484 1.151055 -1.260616 13 1 0 2.472485 -1.879179 0.345376 14 1 0 2.184299 -1.034977 -1.246419 15 1 0 -2.187173 -1.030515 -1.248562 16 1 0 -2.471272 -1.880760 0.340785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510148 0.000000 3 C 2.501510 1.315684 0.000000 4 C 3.568109 3.643160 4.104700 0.000000 5 C 2.591245 2.810056 3.641194 1.315683 0.000000 6 C 1.578078 2.591427 3.569377 2.501856 1.510151 7 H 1.084876 2.127217 3.223004 4.445416 3.308608 8 H 2.205971 1.075913 2.069597 3.859572 2.900886 9 H 2.990001 2.898360 3.853671 2.069506 1.075930 10 H 2.180708 3.302432 4.022324 2.614108 2.124439 11 H 2.185503 3.304622 4.443434 3.224036 2.127018 12 H 1.083115 2.124116 2.612817 4.014661 3.298075 13 H 3.484099 2.091367 1.073354 4.631881 4.273227 14 H 2.756253 2.092278 1.074695 4.368371 4.080036 15 H 3.806647 4.083764 4.372014 1.074729 2.092380 16 H 4.464950 4.274493 4.629810 1.073351 2.091284 6 7 8 9 10 6 C 0.000000 7 H 2.185401 0.000000 8 H 2.989093 2.497373 0.000000 9 H 2.205754 3.484862 2.580098 0.000000 10 H 1.083121 2.864960 3.903911 3.061527 0.000000 11 H 1.084867 2.280791 3.477173 2.495788 1.744131 12 H 2.180748 1.744150 3.061621 3.901287 2.270131 13 H 4.466160 4.119689 2.412321 4.306535 4.982484 14 H 3.808461 3.557749 3.039815 4.526387 3.981030 15 H 2.756991 4.757335 4.533259 3.039837 2.428037 16 H 3.484284 5.316684 4.312967 2.412038 3.683177 11 12 13 14 15 11 H 0.000000 12 H 2.869029 0.000000 13 H 5.313392 3.682001 0.000000 14 H 4.758052 2.425953 1.824703 0.000000 15 H 3.559939 3.972344 4.997327 4.371474 0.000000 16 H 4.120245 4.974278 4.943759 4.990882 1.824734 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): 5.3454599 2.3850595 1.8682451 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7560830306 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.682760877 A.U. after 10 cycles Convg = 0.2214D-08 -V/T = 2.0018 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=4652799. 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= 1.73D+01 2.08D+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= 4.07D-01 1.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-05 9.35D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 5.70D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-10 3.38D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-15 1.12D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 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 -0.000004020 -0.000170574 -0.000078455 2 6 0.000220443 -0.000295748 -0.000120020 3 6 0.000576309 0.000437519 0.000161337 4 6 -0.000574916 0.000462473 0.000115158 5 6 -0.000210939 -0.000340878 -0.000124651 6 6 -0.000005045 -0.000146113 -0.000012270 7 1 -0.000000733 -0.000012847 -0.000011554 8 1 0.000000240 -0.000046920 -0.000090345 9 1 0.000000956 -0.000058087 -0.000113517 10 1 -0.000002496 -0.000004993 0.000003825 11 1 0.000005291 -0.000014464 0.000004743 12 1 -0.000004703 -0.000017364 -0.000005477 13 1 0.000061330 0.000038246 0.000016477 14 1 0.000065928 0.000064081 0.000112049 15 1 -0.000065962 0.000073728 0.000133147 16 1 -0.000061685 0.000031940 0.000009551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576309 RMS 0.000181272 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 11.91528 # 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 0.788262 1.109377 -0.237277 2 6 0 1.408702 -0.086241 0.445525 3 6 0 2.076015 -1.034318 -0.176582 4 6 0 -2.076702 -1.033209 -0.181468 5 6 0 -1.406754 -0.089827 0.444936 6 6 0 -0.789428 1.111906 -0.229905 7 1 0 1.142583 2.014127 0.245501 8 1 0 1.282993 -0.139623 1.512678 9 1 0 -1.275916 -0.152048 1.511037 10 1 0 -1.140372 1.158038 -1.253576 11 1 0 -1.136586 2.011616 0.267244 12 1 0 1.129879 1.141759 -1.264611 13 1 0 2.500890 -1.867297 0.350414 14 1 0 2.221610 -1.019879 -1.241235 15 1 0 -2.227696 -1.010562 -1.245307 16 1 0 -2.498506 -1.870469 0.341180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510188 0.000000 3 C 2.501483 1.315741 0.000000 4 C 3.577962 3.665775 4.152720 0.000000 5 C 2.592604 2.815458 3.661697 1.315744 0.000000 6 C 1.577709 2.592978 3.580486 2.502187 1.510187 7 H 1.084984 2.126588 3.215971 4.453354 3.311422 8 H 2.206151 1.075856 2.069532 3.867322 2.894355 9 H 2.984732 2.889086 3.855113 2.069366 1.075901 10 H 2.180564 3.306501 4.038748 2.612986 2.124398 11 H 2.184860 3.303222 4.449213 3.218093 2.126177 12 H 1.083128 2.123745 2.610420 4.023164 3.297553 13 H 3.484117 2.091432 1.073359 4.683264 4.293951 14 H 2.756112 2.092287 1.074660 4.427051 4.107699 15 H 3.821814 4.115418 4.434485 1.074739 2.092515 16 H 4.474029 4.296583 4.679046 1.073351 2.091261 6 7 8 9 10 6 C 0.000000 7 H 2.184646 0.000000 8 H 2.982926 2.502817 0.000000 9 H 2.205704 3.484686 2.558940 0.000000 10 H 1.083139 2.862167 3.899844 3.062316 0.000000 11 H 1.084968 2.279273 3.468904 2.499575 1.743991 12 H 2.180652 1.744026 3.062469 3.894356 2.270336 13 H 4.476451 4.113571 2.412259 4.307365 4.998423 14 H 3.825395 3.546813 3.039719 4.534405 4.005796 15 H 2.757630 4.767602 4.548620 3.039796 2.425937 16 H 3.484486 5.325107 4.320644 2.411692 3.682340 11 12 13 14 15 11 H 0.000000 12 H 2.870556 0.000000 13 H 5.318282 3.680000 0.000000 14 H 4.768957 2.421798 1.824681 0.000000 15 H 3.551323 3.988253 5.063580 4.449318 0.000000 16 H 4.114715 4.981692 4.999406 5.050450 1.824752 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): 5.4016461 2.3513892 1.8530115 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5262768278 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.682858002 A.U. after 10 cycles Convg = 0.3384D-08 -V/T = 2.0018 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=4652799. 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= 1.70D+01 2.06D+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= 3.98D-01 1.17D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-05 9.29D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.67D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-10 3.31D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-15 1.10D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.84 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 -0.000006455 -0.000151869 -0.000108228 2 6 0.000215386 -0.000240820 -0.000113009 3 6 0.000426805 0.000367524 0.000175520 4 6 -0.000421040 0.000424005 0.000079832 5 6 -0.000198501 -0.000339503 -0.000122944 6 6 -0.000012194 -0.000100097 0.000029994 7 1 -0.000000082 -0.000013686 -0.000021937 8 1 0.000007506 -0.000033408 -0.000070761 9 1 -0.000006999 -0.000057120 -0.000125883 10 1 -0.000004178 0.000004117 0.000014763 11 1 0.000009575 -0.000017357 0.000012004 12 1 -0.000010390 -0.000021851 -0.000005342 13 1 0.000045606 0.000038427 0.000018118 14 1 0.000044665 0.000048574 0.000091265 15 1 -0.000042461 0.000069240 0.000142671 16 1 -0.000047242 0.000023824 0.000003940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426805 RMS 0.000152619 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 = 0.29036 NET REACTION COORDINATE UP TO THIS POINT = 12.20564 # 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 0.787266 1.102251 -0.243743 2 6 0 1.412879 -0.087358 0.444944 3 6 0 2.097911 -1.026700 -0.171197 4 6 0 -2.099718 -1.023896 -0.182705 5 6 0 -1.408089 -0.096082 0.443484 6 6 0 -0.790018 1.108429 -0.225806 7 1 0 1.146034 2.010935 0.228608 8 1 0 1.278823 -0.142147 1.510938 9 1 0 -1.261426 -0.172497 1.506604 10 1 0 -1.147800 1.164918 -1.246670 11 1 0 -1.131339 2.004821 0.281580 12 1 0 1.122378 1.125189 -1.273534 13 1 0 2.528710 -1.854343 0.359420 14 1 0 2.253120 -1.009849 -1.234387 15 1 0 -2.268198 -0.986937 -1.243572 16 1 0 -2.523054 -1.862002 0.337346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510249 0.000000 3 C 2.501097 1.315774 0.000000 4 C 3.585931 3.689091 4.197646 0.000000 5 C 2.593813 2.820982 3.679119 1.315790 0.000000 6 C 1.577397 2.594720 3.591920 2.502795 1.510234 7 H 1.085144 2.126227 3.208293 4.462542 3.318017 8 H 2.206595 1.075786 2.069521 3.880779 2.891552 9 H 2.980912 2.878590 3.850951 2.069149 1.075906 10 H 2.180428 3.314639 4.061339 2.613250 2.124733 11 H 2.184408 3.298022 4.452323 3.213478 2.125228 12 H 1.083187 2.123165 2.607190 4.023727 3.292858 13 H 3.483946 2.091561 1.073375 4.733486 4.312416 14 H 2.755190 2.092164 1.074591 4.478106 4.129731 15 H 3.834087 4.148573 4.496051 1.074798 2.092742 16 H 4.481370 4.318855 4.723310 1.073354 2.091145 6 7 8 9 10 6 C 0.000000 7 H 2.183874 0.000000 8 H 2.976629 2.509536 0.000000 9 H 2.205503 3.492351 2.540434 0.000000 10 H 1.083218 2.855497 3.898887 3.063023 0.000000 11 H 1.085108 2.277997 3.453936 2.501664 1.743920 12 H 2.180659 1.744000 3.063315 3.885316 2.270685 13 H 4.487144 4.107223 2.412431 4.302298 5.021173 14 H 3.842529 3.534280 3.039568 4.535000 4.036833 15 H 2.758881 4.776142 4.569721 3.039798 2.426063 16 H 3.484827 5.336073 4.334684 2.411078 3.682754 11 12 13 14 15 11 H 0.000000 12 H 2.875999 0.000000 13 H 5.319319 3.677216 0.000000 14 H 4.779221 2.416298 1.824648 0.000000 15 H 3.545300 3.994744 5.131501 4.521385 0.000000 16 H 4.110025 4.980705 5.051817 5.099838 1.824826 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): 5.4566058 2.3202895 1.8387594 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3107536744 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.682937800 A.U. after 10 cycles Convg = 0.2224D-08 -V/T = 2.0018 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=4652799. 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= 1.68D+01 2.04D+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= 3.89D-01 1.15D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-03 1.57D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-05 9.20D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-07 5.74D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-10 3.24D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-15 1.08D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014095 -0.000137081 -0.000214733 2 6 0.000203333 -0.000117560 -0.000090387 3 6 0.000309617 0.000255000 0.000223343 4 6 -0.000291640 0.000399948 -0.000010448 5 6 -0.000165717 -0.000367330 -0.000115516 6 6 -0.000031653 -0.000007820 0.000127206 7 1 -0.000010252 -0.000041632 -0.000064985 8 1 0.000011224 -0.000004921 -0.000029483 9 1 -0.000013473 -0.000063528 -0.000173921 10 1 0.000001018 0.000022527 0.000071540 11 1 0.000033199 -0.000051220 0.000017415 12 1 -0.000035435 -0.000040769 0.000020917 13 1 0.000028530 0.000049747 0.000020888 14 1 0.000029677 0.000020860 0.000047891 15 1 -0.000020274 0.000071966 0.000183722 16 1 -0.000034057 0.000011813 -0.000013447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399948 RMS 0.000135402 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 = 0.28728 NET REACTION COORDINATE UP TO THIS POINT = 12.49292 # 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 0.785252 1.094406 -0.255801 2 6 0 1.418063 -0.084366 0.445084 3 6 0 2.112327 -1.022354 -0.162730 4 6 0 -2.116597 -1.015921 -0.188133 5 6 0 -1.407151 -0.104204 0.441628 6 6 0 -0.791369 1.108372 -0.215280 7 1 0 1.154087 2.010820 0.194089 8 1 0 1.283948 -0.130882 1.511475 9 1 0 -1.244335 -0.199918 1.500850 10 1 0 -1.163240 1.186473 -1.229956 11 1 0 -1.120819 1.996897 0.313939 12 1 0 1.105987 1.096474 -1.290665 13 1 0 2.550601 -1.841608 0.374817 14 1 0 2.268142 -1.012458 -1.225886 15 1 0 -2.302624 -0.960219 -1.245319 16 1 0 -2.537995 -1.859010 0.325470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510362 0.000000 3 C 2.500093 1.315775 0.000000 4 C 3.588703 3.709795 4.229005 0.000000 5 C 2.594168 2.825286 3.687136 1.315728 0.000000 6 C 1.577203 2.596207 3.601972 2.503915 1.510317 7 H 1.085474 2.126614 3.200889 4.472653 3.330847 8 H 2.207554 1.075797 2.069757 3.903289 2.896083 9 H 2.979987 2.866419 3.835503 2.068663 1.075928 10 H 2.180384 3.329251 4.092338 2.616261 2.125919 11 H 2.184537 3.285541 4.449306 3.212589 2.124363 12 H 1.083429 2.122404 2.602766 4.007847 3.279989 13 H 3.483435 2.091765 1.073414 4.772988 4.322828 14 H 2.752981 2.091920 1.074558 4.505871 4.136824 15 H 3.838698 4.179484 4.546168 1.074872 2.092946 16 H 4.483806 4.337518 4.750140 1.073389 2.090848 6 7 8 9 10 6 C 0.000000 7 H 2.183298 0.000000 8 H 2.970584 2.517788 0.000000 9 H 2.204973 3.513889 2.529248 0.000000 10 H 1.083492 2.842086 3.903792 3.063651 0.000000 11 H 1.085397 2.278103 3.427016 2.500002 1.744190 12 H 2.180952 1.744373 3.064321 3.872622 2.271822 13 H 4.496594 4.101721 2.413086 4.285399 5.053433 14 H 3.857441 3.521031 3.039565 4.520266 4.075500 15 H 2.761148 4.779938 4.599044 3.039651 2.430374 16 H 3.485466 5.350169 4.358932 2.409910 3.685684 11 12 13 14 15 11 H 0.000000 12 H 2.888630 0.000000 13 H 5.311982 3.673291 0.000000 14 H 4.786683 2.408816 1.824698 0.000000 15 H 3.545770 3.981290 5.191867 4.571106 0.000000 16 H 4.108107 4.962397 5.088866 5.120772 1.824994 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): 5.4967179 2.2987912 1.8289278 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1590255275 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.683025590 A.U. after 10 cycles Convg = 0.9187D-08 -V/T = 2.0018 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=4652799. 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= 1.67D+01 2.02D+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= 3.83D-01 1.12D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.95D-03 1.54D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-05 9.04D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 5.70D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-10 3.23D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-15 1.04D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.00 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 -0.000028265 -0.000093764 -0.000476459 2 6 0.000190755 0.000122139 -0.000027881 3 6 0.000267644 0.000088871 0.000307144 4 6 -0.000268126 0.000350876 -0.000203480 5 6 -0.000063799 -0.000385356 -0.000086117 6 6 -0.000080842 0.000194649 0.000305417 7 1 -0.000068832 -0.000171382 -0.000191403 8 1 0.000019606 0.000051116 -0.000022414 9 1 -0.000004274 -0.000072916 -0.000243958 10 1 0.000042455 0.000047562 0.000268166 11 1 0.000116102 -0.000190346 -0.000015727 12 1 -0.000117580 -0.000084568 0.000162877 13 1 0.000014328 0.000078028 0.000015856 14 1 0.000015077 -0.000024886 0.000038477 15 1 -0.000017139 0.000078418 0.000230387 16 1 -0.000017109 0.000011558 -0.000060886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476459 RMS 0.000169664 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 = 0.28429 NET REACTION COORDINATE UP TO THIS POINT = 12.77721 # 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 0.782417 1.086970 -0.270161 2 6 0 1.423302 -0.078479 0.445694 3 6 0 2.119192 -1.021033 -0.153293 4 6 0 -2.126636 -1.010003 -0.195892 5 6 0 -1.404651 -0.112420 0.439638 6 6 0 -0.792728 1.110633 -0.201384 7 1 0 1.163325 2.012326 0.151063 8 1 0 1.295376 -0.110323 1.513513 9 1 0 -1.227678 -0.228358 1.494492 10 1 0 -1.181589 1.215442 -1.207466 11 1 0 -1.106936 1.988539 0.354561 12 1 0 1.084631 1.062593 -1.310494 13 1 0 2.565138 -1.830606 0.392576 14 1 0 2.268764 -1.024493 -1.217456 15 1 0 -2.327806 -0.935031 -1.249085 16 1 0 -2.543889 -1.860380 0.309097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510449 0.000000 3 C 2.498860 1.315848 0.000000 4 C 3.586837 3.725779 4.246056 0.000000 5 C 2.593380 2.828164 3.687088 1.315605 0.000000 6 C 1.576823 2.596822 3.609098 2.505282 1.510370 7 H 1.085728 2.127407 3.194930 4.480926 3.345493 8 H 2.208649 1.075926 2.070340 3.929587 2.905746 9 H 2.980699 2.854844 3.813800 2.067968 1.075861 10 H 2.179992 3.345539 4.124107 2.620877 2.127422 11 H 2.184664 3.268482 4.441097 3.214660 2.123652 12 H 1.083614 2.121542 2.598255 3.981234 3.261923 13 H 3.482753 2.092023 1.073429 4.799211 4.325923 14 H 2.750431 2.091845 1.074628 4.512576 4.131806 15 H 3.836700 4.204375 4.580824 1.074851 2.093010 16 H 4.481821 4.351141 4.760529 1.073432 2.090519 6 7 8 9 10 6 C 0.000000 7 H 2.182524 0.000000 8 H 2.965094 2.525736 0.000000 9 H 2.204103 3.541519 2.525885 0.000000 10 H 1.083697 2.824757 3.911104 3.063863 0.000000 11 H 1.085597 2.279488 3.394038 2.495727 1.744472 12 H 2.181034 1.744802 3.065152 3.857625 2.273704 13 H 4.503214 4.097747 2.414160 4.262261 5.086895 14 H 3.868320 3.509573 3.039964 4.495953 4.113678 15 H 2.763853 4.778632 4.630285 3.039224 2.437227 16 H 3.486269 5.363419 4.387855 2.408540 3.690055 11 12 13 14 15 11 H 0.000000 12 H 2.903920 0.000000 13 H 5.298249 3.669189 0.000000 14 H 4.790089 2.401407 1.824790 0.000000 15 H 3.550981 3.954617 5.238130 4.597550 0.000000 16 H 4.108659 4.932849 5.109795 5.117685 1.825074 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): 5.5202700 2.2872304 1.8239309 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0857522106 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.683160273 A.U. after 11 cycles Convg = 0.1764D-08 -V/T = 2.0018 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=4652799. 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= 1.66D+01 2.01D+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= 3.80D-01 1.09D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-03 1.51D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-05 8.90D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 5.55D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-10 3.20D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-15 9.73D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.03 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 -0.000071374 -0.000112000 -0.000768774 2 6 0.000247002 0.000314309 0.000020705 3 6 0.000225605 0.000008335 0.000424789 4 6 -0.000312494 0.000314536 -0.000398524 5 6 0.000053014 -0.000419922 -0.000080637 6 6 -0.000118939 0.000354220 0.000546568 7 1 -0.000109804 -0.000267494 -0.000305510 8 1 0.000048510 0.000101785 -0.000083746 9 1 0.000023110 -0.000091810 -0.000243901 10 1 0.000061873 0.000078531 0.000418559 11 1 0.000184315 -0.000294719 -0.000019489 12 1 -0.000191603 -0.000132460 0.000263222 13 1 0.000015655 0.000094449 0.000021270 14 1 -0.000016355 -0.000060174 0.000110671 15 1 -0.000039337 0.000091017 0.000201755 16 1 0.000000821 0.000021397 -0.000106955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000768774 RMS 0.000239920 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 = 0.28947 NET REACTION COORDINATE UP TO THIS POINT = 13.06668 # 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 0.778982 1.079683 -0.284925 2 6 0 1.428494 -0.071423 0.446311 3 6 0 2.122857 -1.020867 -0.143709 4 6 0 -2.133635 -1.004957 -0.204414 5 6 0 -1.401685 -0.120277 0.437592 6 6 0 -0.793728 1.113519 -0.186427 7 1 0 1.171749 2.013692 0.105531 8 1 0 1.309219 -0.086227 1.515613 9 1 0 -1.211898 -0.256100 1.487763 10 1 0 -1.199846 1.246178 -1.182451 11 1 0 -1.091137 1.979544 0.396871 12 1 0 1.061148 1.027361 -1.329919 13 1 0 2.576453 -1.820340 0.410672 14 1 0 2.263470 -1.040112 -1.208967 15 1 0 -2.348380 -0.911191 -1.253389 16 1 0 -2.546086 -1.863222 0.291135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510503 0.000000 3 C 2.497650 1.315944 0.000000 4 C 3.582673 3.739478 4.256955 0.000000 5 C 2.591764 2.830614 3.683934 1.315516 0.000000 6 C 1.576155 2.596674 3.614401 2.506714 1.510386 7 H 1.085861 2.128322 3.189871 4.487078 3.359561 8 H 2.209623 1.076035 2.070969 3.956741 2.917582 9 H 2.981668 2.844362 3.790403 2.067328 1.075791 10 H 2.179228 3.361117 4.154375 2.626048 2.128961 11 H 2.184477 3.249223 4.429949 3.218010 2.123051 12 H 1.083682 2.120675 2.594139 3.950154 3.241405 13 H 3.482081 2.092317 1.073426 4.819555 4.326259 14 H 2.747925 2.091767 1.074671 4.510532 4.121967 15 H 3.831697 4.225988 4.608186 1.074829 2.093131 16 H 4.477568 4.362558 4.764208 1.073454 2.090207 6 7 8 9 10 6 C 0.000000 7 H 2.181433 0.000000 8 H 2.959513 2.533158 0.000000 9 H 2.203097 3.569915 2.526986 0.000000 10 H 1.083786 2.805786 3.917940 3.063825 0.000000 11 H 1.085674 2.281818 3.358675 2.490529 1.744678 12 H 2.180724 1.745164 3.065724 3.841007 2.276339 13 H 4.508013 4.094644 2.415353 4.237756 5.118789 14 H 3.876877 3.499355 3.040367 4.468244 4.149985 15 H 2.766732 4.774193 4.661113 3.038857 2.445077 16 H 3.487093 5.374683 4.418194 2.407243 3.694887 11 12 13 14 15 11 H 0.000000 12 H 2.919038 0.000000 13 H 5.281148 3.665407 0.000000 14 H 4.790660 2.394714 1.824814 0.000000 15 H 3.558141 3.922846 5.277275 4.613866 0.000000 16 H 4.110342 4.898512 5.124113 5.104865 1.825105 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): 5.5372569 2.2799613 1.8212014 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0542966623 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.683358826 A.U. after 10 cycles Convg = 0.9542D-08 -V/T = 2.0018 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=4652799. 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= 1.66D+01 2.01D+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= 3.78D-01 1.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-03 1.49D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-05 8.85D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 5.39D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-10 3.15D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-15 9.12D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.06 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 -0.000142807 -0.000204996 -0.001035653 2 6 0.000337045 0.000469249 0.000035478 3 6 0.000183032 -0.000021924 0.000573387 4 6 -0.000352308 0.000343866 -0.000570369 5 6 0.000133994 -0.000508928 -0.000103424 6 6 -0.000129357 0.000440609 0.000820637 7 1 -0.000119223 -0.000298614 -0.000380557 8 1 0.000079296 0.000145326 -0.000120777 9 1 0.000045798 -0.000120912 -0.000236650 10 1 0.000053130 0.000113086 0.000486990 11 1 0.000220554 -0.000333533 0.000015933 12 1 -0.000237363 -0.000176578 0.000281513 13 1 0.000022919 0.000106488 0.000039772 14 1 -0.000046051 -0.000089461 0.000163079 15 1 -0.000059865 0.000113126 0.000171976 16 1 0.000011205 0.000023193 -0.000141334 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035653 RMS 0.000310639 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 13.35716 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775075 1.072368 -0.299594 2 6 0 1.433722 -0.063799 0.446774 3 6 0 2.125115 -1.021112 -0.134140 4 6 0 -2.139274 -1.000193 -0.213200 5 6 0 -1.398634 -0.127818 0.435497 6 6 0 -0.794320 1.116419 -0.171105 7 1 0 1.178920 2.014402 0.059277 8 1 0 1.324266 -0.060516 1.517318 9 1 0 -1.196889 -0.283132 1.480666 10 1 0 -1.217282 1.276970 -1.156012 11 1 0 -1.074005 1.969815 0.439038 12 1 0 1.036489 0.991826 -1.348219 13 1 0 2.586398 -1.810227 0.428665 14 1 0 2.255481 -1.057262 -1.200280 15 1 0 -2.366596 -0.888065 -1.257703 16 1 0 -2.546818 -1.866438 0.272457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510548 0.000000 3 C 2.496526 1.316030 0.000000 4 C 3.577206 3.752160 4.265173 0.000000 5 C 2.589559 2.833101 3.679574 1.315444 0.000000 6 C 1.575262 2.595931 3.618495 2.508131 1.510393 7 H 1.085959 2.129318 3.185442 4.491375 3.372601 8 H 2.210477 1.076130 2.071573 3.984194 2.930708 9 H 2.982507 2.834988 3.766686 2.066748 1.075733 10 H 2.178255 3.375559 4.182944 2.631433 2.130545 11 H 2.184052 3.228674 4.416848 3.221981 2.122607 12 H 1.083715 2.119938 2.590562 3.916871 3.219482 13 H 3.481466 2.092607 1.073422 4.837367 4.325624 14 H 2.745572 2.091661 1.074689 4.504605 4.110011 15 H 3.825097 4.245830 4.632015 1.074818 2.093287 16 H 4.472001 4.373167 4.765170 1.073469 2.089906 6 7 8 9 10 6 C 0.000000 7 H 2.180167 0.000000 8 H 2.953702 2.540137 0.000000 9 H 2.202079 3.597705 2.531230 0.000000 10 H 1.083842 2.786129 3.923650 3.063724 0.000000 11 H 1.085717 2.285143 3.322144 2.485128 1.744920 12 H 2.180133 1.745564 3.066193 3.823099 2.279853 13 H 4.511567 4.092093 2.416532 4.213311 5.148783 14 H 3.883990 3.490069 3.040724 4.439101 4.184577 15 H 2.769603 4.767540 4.691273 3.038556 2.453292 16 H 3.487898 5.384003 4.449306 2.406020 3.699893 11 12 13 14 15 11 H 0.000000 12 H 2.933416 0.000000 13 H 5.261879 3.662108 0.000000 14 H 4.789158 2.388847 1.824808 0.000000 15 H 3.566118 3.888852 5.312849 4.625530 0.000000 16 H 4.112635 4.861723 5.135899 5.087809 1.825126 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): 5.5519318 2.2745601 1.8195954 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0448202849 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.683621186 A.U. after 10 cycles Convg = 0.6477D-08 -V/T = 2.0018 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=4652799. 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= 1.66D+01 2.00D+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= 3.77D-01 1.07D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-03 1.49D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-05 8.85D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 5.25D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-10 3.08D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-12 1.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-15 8.95D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.07 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 -0.000231288 -0.000327306 -0.001276918 2 6 0.000431845 0.000619475 0.000033570 3 6 0.000153778 -0.000039490 0.000724465 4 6 -0.000392834 0.000402805 -0.000728920 5 6 0.000194642 -0.000608425 -0.000132839 6 6 -0.000119804 0.000488960 0.001094465 7 1 -0.000121462 -0.000310024 -0.000438123 8 1 0.000107450 0.000186016 -0.000141176 9 1 0.000063994 -0.000151554 -0.000235273 10 1 0.000039087 0.000143835 0.000528884 11 1 0.000246326 -0.000351404 0.000058660 12 1 -0.000271808 -0.000216210 0.000274701 13 1 0.000031672 0.000119277 0.000060659 14 1 -0.000070803 -0.000116620 0.000197855 15 1 -0.000077508 0.000138480 0.000151255 16 1 0.000016713 0.000022184 -0.000171266 ------------------------------------------------------------------- Cartesian Forces: Max 0.001276918 RMS 0.000379946 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: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 13.64778 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770739 1.064935 -0.314056 2 6 0 1.439051 -0.055791 0.447009 3 6 0 2.126685 -1.021491 -0.124584 4 6 0 -2.144262 -0.995438 -0.222106 5 6 0 -1.395617 -0.135131 0.433362 6 6 0 -0.794512 1.119097 -0.155621 7 1 0 1.184724 2.014283 0.012842 8 1 0 1.340139 -0.033767 1.518451 9 1 0 -1.182475 -0.309668 1.473175 10 1 0 -1.233732 1.307227 -1.128512 11 1 0 -1.055774 1.959305 0.480509 12 1 0 1.010975 0.956294 -1.365237 13 1 0 2.595755 -1.799977 0.446520 14 1 0 2.246025 -1.075283 -1.191281 15 1 0 -2.383488 -0.865191 -1.261835 16 1 0 -2.546979 -1.869620 0.253273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510592 0.000000 3 C 2.495528 1.316106 0.000000 4 C 3.570829 3.764410 4.272140 0.000000 5 C 2.586868 2.835810 3.674718 1.315385 0.000000 6 C 1.574181 2.594673 3.621667 2.509483 1.510402 7 H 1.086052 2.130350 3.181525 4.493971 3.384520 8 H 2.211209 1.076223 2.072152 4.011907 2.944835 9 H 2.983081 2.826635 3.743002 2.066227 1.075687 10 H 2.177143 3.388784 4.209894 2.636835 2.132147 11 H 2.183434 3.207162 4.402196 3.226295 2.122351 12 H 1.083742 2.119387 2.587598 3.882206 3.196537 13 H 3.480930 2.092880 1.073418 4.854081 4.324689 14 H 2.743451 2.091545 1.074699 4.496698 4.096939 15 H 3.817436 4.264631 4.653969 1.074816 2.093459 16 H 4.465504 4.383599 4.765001 1.073481 2.089623 6 7 8 9 10 6 C 0.000000 7 H 2.178787 0.000000 8 H 2.947600 2.546669 0.000000 9 H 2.201104 3.624494 2.538061 0.000000 10 H 1.083894 2.766144 3.928039 3.063617 0.000000 11 H 1.085757 2.289448 3.284823 2.479854 1.745229 12 H 2.179325 1.746033 3.066631 3.804006 2.284273 13 H 4.514142 4.089947 2.417665 4.189280 5.176912 14 H 3.890085 3.481621 3.041057 4.409093 4.217701 15 H 2.772355 4.759024 4.720874 3.038308 2.461526 16 H 3.488663 5.391486 4.481152 2.404888 3.704902 11 12 13 14 15 11 H 0.000000 12 H 2.946907 0.000000 13 H 5.240899 3.659374 0.000000 14 H 4.785967 2.383887 1.824797 0.000000 15 H 3.574403 3.853683 5.346509 4.634815 0.000000 16 H 4.115336 4.823318 5.146835 5.068589 1.825146 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): 5.5660808 2.2700370 1.8186370 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0489998732 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.683943264 A.U. after 10 cycles Convg = 0.5370D-08 -V/T = 2.0018 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=4652799. 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= 1.66D+01 1.99D+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= 3.77D-01 1.06D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-03 1.50D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-05 8.81D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 5.20D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-10 2.99D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-12 1.96D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-15 8.75D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.09 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 -0.000328827 -0.000457171 -0.001486182 2 6 0.000526285 0.000764417 0.000019160 3 6 0.000136093 -0.000048553 0.000866544 4 6 -0.000436121 0.000476318 -0.000873108 5 6 0.000240148 -0.000702748 -0.000162131 6 6 -0.000094680 0.000509222 0.001349099 7 1 -0.000124573 -0.000317054 -0.000485451 8 1 0.000133406 0.000223911 -0.000157194 9 1 0.000078300 -0.000180058 -0.000239329 10 1 0.000026697 0.000168606 0.000561429 11 1 0.000268663 -0.000363497 0.000097888 12 1 -0.000300973 -0.000251021 0.000263927 13 1 0.000040649 0.000133310 0.000079938 14 1 -0.000091936 -0.000141448 0.000226197 15 1 -0.000092393 0.000163867 0.000138267 16 1 0.000019263 0.000021899 -0.000199053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001486182 RMS 0.000445509 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: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 13.93843 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766003 1.057340 -0.328269 2 6 0 1.444522 -0.047477 0.446973 3 6 0 2.127906 -1.021879 -0.115019 4 6 0 -2.148935 -0.990551 -0.231079 5 6 0 -1.392685 -0.142270 0.431201 6 6 0 -0.794318 1.121442 -0.140059 7 1 0 1.189126 2.013272 -0.033523 8 1 0 1.356690 -0.006199 1.518909 9 1 0 -1.168557 -0.335859 1.465275 10 1 0 -1.249160 1.336669 -1.100129 11 1 0 -1.036583 1.948001 0.521053 12 1 0 0.984775 0.920902 -1.380924 13 1 0 2.604905 -1.789433 0.464253 14 1 0 2.235657 -1.093910 -1.181879 15 1 0 -2.399551 -0.842302 -1.265705 16 1 0 -2.546998 -1.872578 0.233634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510632 0.000000 3 C 2.494676 1.316172 0.000000 4 C 3.563729 3.776516 4.278530 0.000000 5 C 2.583756 2.838834 3.669691 1.315336 0.000000 6 C 1.572938 2.592948 3.624065 2.510734 1.510414 7 H 1.086147 2.131382 3.178065 4.494956 3.395303 8 H 2.211808 1.076320 2.072704 4.039902 2.959846 9 H 2.983342 2.819270 3.719492 2.065763 1.075648 10 H 2.175931 3.400781 4.235301 2.642120 2.133736 11 H 2.182646 3.184855 4.386202 3.230808 2.122290 12 H 1.083770 2.119041 2.585279 3.846548 3.172766 13 H 3.480483 2.093131 1.073416 4.870389 4.323767 14 H 2.741607 2.091430 1.074705 4.487689 4.083199 15 H 3.808957 4.282745 4.674847 1.074819 2.093635 16 H 4.458265 4.394171 4.764449 1.073492 2.089362 6 7 8 9 10 6 C 0.000000 7 H 2.177329 0.000000 8 H 2.941187 2.552722 0.000000 9 H 2.200200 3.650135 2.547239 0.000000 10 H 1.083946 2.746030 3.931044 3.063518 0.000000 11 H 1.085800 2.294688 3.246901 2.474872 1.745607 12 H 2.178332 1.746574 3.067062 3.783799 2.289579 13 H 4.515872 4.088126 2.418732 4.165806 5.203232 14 H 3.895372 3.473979 3.041375 4.378441 4.249512 15 H 2.774913 4.748808 4.749998 3.038104 2.469560 16 H 3.489368 5.397206 4.513765 2.403860 3.709794 11 12 13 14 15 11 H 0.000000 12 H 2.959448 0.000000 13 H 5.218435 3.657242 0.000000 14 H 4.781292 2.379873 1.824787 0.000000 15 H 3.582732 3.817830 5.379069 4.642789 0.000000 16 H 4.118347 4.783696 5.157732 5.048148 1.825165 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): 5.5805878 2.2659228 1.8180939 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0629524554 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.684319156 A.U. after 10 cycles Convg = 0.7281D-08 -V/T = 2.0018 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=4652799. 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= 1.66D+01 1.98D+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= 3.76D-01 1.04D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-03 1.52D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.46D-05 8.76D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 5.18D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-10 2.98D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-12 1.93D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-15 8.53D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.10 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 -0.000429540 -0.000584647 -0.001658442 2 6 0.000617938 0.000900252 -0.000006581 3 6 0.000128058 -0.000050090 0.000994565 4 6 -0.000481964 0.000557763 -0.001000049 5 6 0.000272367 -0.000786579 -0.000188606 6 6 -0.000057787 0.000504601 0.001574571 7 1 -0.000130196 -0.000323265 -0.000523319 8 1 0.000157256 0.000258330 -0.000172891 9 1 0.000089090 -0.000205038 -0.000246199 10 1 0.000017675 0.000186432 0.000588044 11 1 0.000288423 -0.000373337 0.000130169 12 1 -0.000325554 -0.000280051 0.000254702 13 1 0.000049436 0.000147946 0.000096449 14 1 -0.000109991 -0.000163502 0.000251919 15 1 -0.000104701 0.000187897 0.000130338 16 1 0.000019489 0.000023288 -0.000224672 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658442 RMS 0.000504848 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: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 14.22909 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760895 1.049568 -0.342206 2 6 0 1.450164 -0.038893 0.446636 3 6 0 2.128959 -1.022214 -0.105427 4 6 0 -2.153482 -0.985450 -0.240094 5 6 0 -1.389869 -0.149281 0.429026 6 6 0 -0.793758 1.123386 -0.124473 7 1 0 1.192122 2.011353 -0.079639 8 1 0 1.373862 0.022088 1.518617 9 1 0 -1.155086 -0.361806 1.456963 10 1 0 -1.263564 1.365121 -1.070993 11 1 0 -1.016551 1.935913 0.560527 12 1 0 0.958027 0.885754 -1.395261 13 1 0 2.614057 -1.778504 0.481879 14 1 0 2.224665 -1.113024 -1.172007 15 1 0 -2.415056 -0.819226 -1.269269 16 1 0 -2.547123 -1.875200 0.213555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510665 0.000000 3 C 2.493982 1.316229 0.000000 4 C 3.556025 3.788645 4.284716 0.000000 5 C 2.580275 2.842232 3.664670 1.315297 0.000000 6 C 1.571560 2.590800 3.625774 2.511853 1.510427 7 H 1.086245 2.132383 3.175036 4.494401 3.404960 8 H 2.212263 1.076422 2.073224 4.068213 2.975699 9 H 2.983282 2.812892 3.696235 2.065364 1.075614 10 H 2.174659 3.411565 4.259214 2.647174 2.135280 11 H 2.181707 3.161884 4.369010 3.235423 2.122425 12 H 1.083800 2.118905 2.583621 3.810158 3.148323 13 H 3.480131 2.093355 1.073416 4.886676 4.323029 14 H 2.740072 2.091319 1.074709 4.478047 4.069024 15 H 3.799803 4.300370 4.695084 1.074827 2.093810 16 H 4.450407 4.405072 4.763936 1.073502 2.089130 6 7 8 9 10 6 C 0.000000 7 H 2.175825 0.000000 8 H 2.934481 2.558247 0.000000 9 H 2.199385 3.674563 2.558663 0.000000 10 H 1.083999 2.725949 3.932663 3.063431 0.000000 11 H 1.085846 2.300813 3.208542 2.470284 1.746046 12 H 2.177182 1.747179 3.067495 3.762558 2.295738 13 H 4.516838 4.086589 2.419719 4.142977 5.227785 14 H 3.899965 3.467151 3.041678 4.347244 4.280087 15 H 2.777212 4.736996 4.778705 3.037943 2.477220 16 H 3.489996 5.401223 4.547199 2.402955 3.714467 11 12 13 14 15 11 H 0.000000 12 H 2.971010 0.000000 13 H 5.194650 3.655730 0.000000 14 H 4.775266 2.376831 1.824782 0.000000 15 H 3.590927 3.781604 5.410981 4.650031 0.000000 16 H 4.121604 4.743125 5.169055 5.026993 1.825182 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): 5.5959621 2.2619540 1.8178280 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0843443896 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.684741681 A.U. after 10 cycles Convg = 0.8788D-08 -V/T = 2.0018 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=4652799. 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= 1.66D+01 1.96D+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= 3.76D-01 1.02D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.93D-03 1.53D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-05 8.70D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 5.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-10 2.98D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-12 1.90D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-15 8.36D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000528031 -0.000703550 -0.001790364 2 6 0.000704953 0.001023373 -0.000042266 3 6 0.000128162 -0.000045085 0.001105400 4 6 -0.000529558 0.000643068 -0.001107086 5 6 0.000292107 -0.000858242 -0.000210693 6 6 -0.000012895 0.000477203 0.001764552 7 1 -0.000138223 -0.000329082 -0.000551129 8 1 0.000178841 0.000288479 -0.000189734 9 1 0.000096477 -0.000225801 -0.000254307 10 1 0.000012228 0.000196895 0.000608738 11 1 0.000304975 -0.000381324 0.000154313 12 1 -0.000344895 -0.000302442 0.000248182 13 1 0.000057726 0.000162536 0.000109636 14 1 -0.000125086 -0.000182326 0.000276382 15 1 -0.000114421 0.000209731 0.000126074 16 1 0.000017643 0.000026568 -0.000247698 ------------------------------------------------------------------- Cartesian Forces: Max 0.001790364 RMS 0.000556149 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: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 14.51976 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755445 1.041620 -0.355841 2 6 0 1.456002 -0.030060 0.445973 3 6 0 2.129955 -1.022460 -0.095794 4 6 0 -2.158027 -0.980079 -0.249134 5 6 0 -1.387185 -0.156199 0.426851 6 6 0 -0.792856 1.124880 -0.108904 7 1 0 1.193726 2.008536 -0.125351 8 1 0 1.391645 0.051045 1.517510 9 1 0 -1.142034 -0.387586 1.448240 10 1 0 -1.276961 1.392443 -1.041225 11 1 0 -0.995804 1.923061 0.598830 12 1 0 0.930871 0.850944 -1.408248 13 1 0 2.623343 -1.767128 0.499407 14 1 0 2.213211 -1.132565 -1.161605 15 1 0 -2.430171 -0.795843 -1.272497 16 1 0 -2.547527 -1.877410 0.193034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510690 0.000000 3 C 2.493457 1.316275 0.000000 4 C 3.547812 3.800910 4.290932 0.000000 5 C 2.576479 2.846049 3.659760 1.315268 0.000000 6 C 1.570078 2.588269 3.626853 2.512808 1.510438 7 H 1.086344 2.133325 3.172434 4.492370 3.413518 8 H 2.212563 1.076528 2.073708 4.096880 2.992388 9 H 2.982913 2.807518 3.673284 2.065035 1.075581 10 H 2.173362 3.421164 4.281667 2.651895 2.136748 11 H 2.180644 3.138376 4.350743 3.240066 2.122753 12 H 1.083832 2.118977 2.582630 3.773258 3.123349 13 H 3.479879 2.093548 1.073418 4.903189 4.322580 14 H 2.738871 2.091217 1.074713 4.468062 4.054545 15 H 3.790076 4.317626 4.714948 1.074838 2.093978 16 H 4.442030 4.416438 4.763738 1.073512 2.088931 6 7 8 9 10 6 C 0.000000 7 H 2.174310 0.000000 8 H 2.927523 2.563189 0.000000 9 H 2.198676 3.697751 2.572300 0.000000 10 H 1.084053 2.706047 3.932930 3.063356 0.000000 11 H 1.085896 2.307766 3.169911 2.466166 1.746535 12 H 2.175906 1.747838 3.067933 3.740376 2.302704 13 H 4.517097 4.085311 2.420613 4.120860 5.250601 14 H 3.903930 3.461169 3.041966 4.315548 4.309461 15 H 2.779194 4.723676 4.807040 3.037825 2.484346 16 H 3.490528 5.403603 4.581512 2.402192 3.718828 11 12 13 14 15 11 H 0.000000 12 H 2.981589 0.000000 13 H 5.169681 3.654847 0.000000 14 H 4.767993 2.374771 1.824785 0.000000 15 H 3.598848 3.745255 5.442521 4.656895 0.000000 16 H 4.125057 4.701837 5.181112 5.005444 1.825197 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): 5.6125382 2.2579591 1.8177412 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1114370139 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.685202746 A.U. after 10 cycles Convg = 0.9572D-08 -V/T = 2.0018 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=4652799. 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= 1.66D+01 1.92D+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= 3.76D-01 1.00D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.95D-03 1.55D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-05 8.75D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 5.12D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-10 2.98D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-12 1.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-15 8.35D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.12 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 -0.000619168 -0.000809082 -0.001880178 2 6 0.000785789 0.001130647 -0.000085999 3 6 0.000135051 -0.000034655 0.001196812 4 6 -0.000578122 0.000728785 -0.001192047 5 6 0.000299997 -0.000917380 -0.000227593 6 6 0.000036249 0.000429502 0.001914639 7 1 -0.000148025 -0.000334133 -0.000568281 8 1 0.000197913 0.000313619 -0.000208183 9 1 0.000100532 -0.000241972 -0.000262669 10 1 0.000010108 0.000199971 0.000622885 11 1 0.000317449 -0.000387159 0.000169998 12 1 -0.000358165 -0.000317628 0.000244298 13 1 0.000065228 0.000176516 0.000119137 14 1 -0.000137210 -0.000197484 0.000300077 15 1 -0.000121518 0.000228739 0.000124741 16 1 0.000013893 0.000031714 -0.000267636 ------------------------------------------------------------------- Cartesian Forces: Max 0.001914639 RMS 0.000598155 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: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 14.81043 # 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 0.749689 1.033506 -0.369153 2 6 0 1.462062 -0.020992 0.444962 3 6 0 2.130966 -1.022594 -0.086108 4 6 0 -2.162662 -0.974397 -0.258185 5 6 0 -1.384649 -0.163061 0.424686 6 6 0 -0.791636 1.125884 -0.093389 7 1 0 1.193961 2.004856 -0.170509 8 1 0 1.410054 0.080647 1.515530 9 1 0 -1.129388 -0.413261 1.439106 10 1 0 -1.289374 1.418525 -1.010942 11 1 0 -0.974471 1.909475 0.635883 12 1 0 0.903449 0.816566 -1.419893 13 1 0 2.632854 -1.755261 0.516837 14 1 0 2.201394 -1.152505 -1.150617 15 1 0 -2.445009 -0.772059 -1.275361 16 1 0 -2.548345 -1.879148 0.172073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510703 0.000000 3 C 2.493108 1.316312 0.000000 4 C 3.539178 3.813400 4.297346 0.000000 5 C 2.572422 2.850326 3.655032 1.315250 0.000000 6 C 1.568523 2.585401 3.627343 2.513574 1.510446 7 H 1.086443 2.134184 3.170262 4.488937 3.421017 8 H 2.212702 1.076638 2.074150 4.125953 3.009934 9 H 2.982258 2.803178 3.650681 2.064783 1.075549 10 H 2.172075 3.429615 4.302686 2.656191 2.138111 11 H 2.179483 3.114457 4.331517 3.244669 2.123266 12 H 1.083863 2.119254 2.582304 3.736061 3.097989 13 H 3.479728 2.093708 1.073422 4.920100 4.322491 14 H 2.738024 2.091125 1.074716 4.457931 4.039837 15 H 3.779864 4.334607 4.734621 1.074852 2.094135 16 H 4.433227 4.428382 4.764063 1.073521 2.088768 6 7 8 9 10 6 C 0.000000 7 H 2.172817 0.000000 8 H 2.920374 2.567490 0.000000 9 H 2.198087 3.719691 2.588156 0.000000 10 H 1.084106 2.686459 3.931907 3.063294 0.000000 11 H 1.085947 2.315483 3.131190 2.462574 1.747063 12 H 2.174535 1.748539 3.068376 3.717361 2.310425 13 H 4.516692 4.084280 2.421401 4.099513 5.271707 14 H 3.907303 3.456076 3.042239 4.283369 4.337645 15 H 2.780807 4.708934 4.835048 3.037750 2.490797 16 H 3.490947 5.404415 4.616773 2.401590 3.722792 11 12 13 14 15 11 H 0.000000 12 H 2.991195 0.000000 13 H 5.143662 3.654595 0.000000 14 H 4.759561 2.373692 1.824795 0.000000 15 H 3.606378 3.709015 5.473879 4.663621 0.000000 16 H 4.128664 4.660055 5.194134 4.983727 1.825209 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): 5.6305618 2.2538120 1.8177532 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1427188493 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.685693653 A.U. after 10 cycles Convg = 0.9956D-08 -V/T = 2.0018 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=4652799. 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= 1.66D+01 1.85D+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= 3.77D-01 9.88D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.97D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-05 8.81D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 5.08D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-10 2.98D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-12 1.82D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-15 8.25D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.13 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 -0.000698192 -0.000897339 -0.001927529 2 6 0.000859140 0.001219554 -0.000135339 3 6 0.000147375 -0.000019976 0.001267197 4 6 -0.000626975 0.000811657 -0.001253257 5 6 0.000296750 -0.000964314 -0.000239223 6 6 0.000086109 0.000364492 0.002022020 7 1 -0.000158778 -0.000337805 -0.000574494 8 1 0.000214214 0.000333103 -0.000228241 9 1 0.000101366 -0.000253350 -0.000270639 10 1 0.000010868 0.000196012 0.000629841 11 1 0.000325070 -0.000390399 0.000177441 12 1 -0.000364675 -0.000325381 0.000242497 13 1 0.000071664 0.000189364 0.000124716 14 1 -0.000146328 -0.000208575 0.000323109 15 1 -0.000126010 0.000244386 0.000125892 16 1 0.000008402 0.000038573 -0.000283992 ------------------------------------------------------------------- Cartesian Forces: Max 0.002022020 RMS 0.000630051 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: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 15.10110 # 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 0.743669 1.025241 -0.382116 2 6 0 1.468368 -0.011695 0.443589 3 6 0 2.132044 -1.022603 -0.076359 4 6 0 -2.167467 -0.968374 -0.267231 5 6 0 -1.382274 -0.169903 0.422536 6 6 0 -0.790126 1.126365 -0.077964 7 1 0 1.192862 2.000361 -0.214971 8 1 0 1.429122 0.110880 1.512621 9 1 0 -1.117142 -0.438883 1.429557 10 1 0 -1.300833 1.443267 -0.980265 11 1 0 -0.952688 1.895186 0.671623 12 1 0 0.875916 0.782713 -1.430216 13 1 0 2.642656 -1.742871 0.534164 14 1 0 2.189274 -1.172827 -1.138988 15 1 0 -2.459664 -0.747803 -1.277832 16 1 0 -2.549698 -1.880359 0.150675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510700 0.000000 3 C 2.492939 1.316339 0.000000 4 C 3.530214 3.826199 4.304087 0.000000 5 C 2.568164 2.855107 3.650538 1.315243 0.000000 6 C 1.566927 2.582246 3.627278 2.514124 1.510447 7 H 1.086541 2.134941 3.168532 4.484186 3.427504 8 H 2.212675 1.076752 2.074546 4.155492 3.028377 9 H 2.981348 2.799908 3.628460 2.064615 1.075517 10 H 2.170832 3.436968 4.322292 2.659978 2.139346 11 H 2.178256 3.090261 4.311444 3.249170 2.123954 12 H 1.083893 2.119724 2.582625 3.698786 3.072391 13 H 3.479680 2.093831 1.073428 4.937546 4.322817 14 H 2.737542 2.091048 1.074720 4.447803 4.024943 15 H 3.769262 4.351389 4.754245 1.074869 2.094276 16 H 4.424098 4.441009 4.765081 1.073529 2.088648 6 7 8 9 10 6 C 0.000000 7 H 2.171377 0.000000 8 H 2.913113 2.571095 0.000000 9 H 2.197626 3.740388 2.606261 0.000000 10 H 1.084156 2.667309 3.929680 3.063246 0.000000 11 H 1.085999 2.323896 3.092579 2.459550 1.747618 12 H 2.173103 1.749270 3.068825 3.693627 2.318841 13 H 4.515663 4.083491 2.422073 4.078994 5.291132 14 H 3.910100 3.451923 3.042493 4.250704 4.364629 15 H 2.782004 4.692869 4.862779 3.037722 2.496442 16 H 3.491240 5.403743 4.653057 2.401168 3.726282 11 12 13 14 15 11 H 0.000000 12 H 2.999853 0.000000 13 H 5.116723 3.654960 0.000000 14 H 4.750047 2.373575 1.824814 0.000000 15 H 3.613411 3.673118 5.505194 4.670391 0.000000 16 H 4.132380 4.618008 5.208311 4.962025 1.825218 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): 5.6502313 2.2494089 1.8177901 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1767344765 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.686205380 A.U. after 11 cycles Convg = 0.1785D-08 -V/T = 2.0018 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=4652799. 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= 1.66D+01 1.71D+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= 3.77D-01 9.87D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-03 1.57D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-05 8.86D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 5.05D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-10 2.97D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-12 1.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-15 8.07D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.13 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 -0.000760946 -0.000965261 -0.001933392 2 6 0.000923948 0.001288241 -0.000187418 3 6 0.000163703 -0.000002213 0.001315535 4 6 -0.000675540 0.000888516 -0.001289585 5 6 0.000283249 -0.000999721 -0.000246170 6 6 0.000133543 0.000285655 0.002085394 7 1 -0.000169592 -0.000339432 -0.000569883 8 1 0.000227513 0.000346402 -0.000249652 9 1 0.000099158 -0.000259879 -0.000277779 10 1 0.000013975 0.000185690 0.000629150 11 1 0.000327274 -0.000390638 0.000177260 12 1 -0.000363993 -0.000325805 0.000242001 13 1 0.000076780 0.000200585 0.000126248 14 1 -0.000152432 -0.000215246 0.000345392 15 1 -0.000128000 0.000256204 0.000129205 16 1 0.000001358 0.000046901 -0.000296305 ------------------------------------------------------------------- Cartesian Forces: Max 0.002085394 RMS 0.000651406 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: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 15.39177 # 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 0.737431 1.016851 -0.394704 2 6 0 1.474953 -0.002174 0.441841 3 6 0 2.133229 -1.022476 -0.066539 4 6 0 -2.172514 -0.961984 -0.276253 5 6 0 -1.380070 -0.176761 0.420402 6 6 0 -0.788351 1.126290 -0.062667 7 1 0 1.190469 1.995117 -0.258591 8 1 0 1.448896 0.141735 1.508730 9 1 0 -1.105294 -0.464501 1.419584 10 1 0 -1.311367 1.466586 -0.949319 11 1 0 -0.930600 1.880226 0.705998 12 1 0 0.848437 0.749475 -1.439246 13 1 0 2.652801 -1.729935 0.551371 14 1 0 2.176885 -1.193520 -1.126667 15 1 0 -2.474220 -0.723015 -1.279875 16 1 0 -2.551703 -1.880993 0.128859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510681 0.000000 3 C 2.492950 1.316357 0.000000 4 C 3.521022 3.839389 4.311271 0.000000 5 C 2.563770 2.860437 3.646315 1.315245 0.000000 6 C 1.565324 2.578857 3.626685 2.514441 1.510439 7 H 1.086634 2.135581 3.167262 4.478215 3.433038 8 H 2.212481 1.076867 2.074892 4.185567 3.047777 9 H 2.980215 2.797749 3.606650 2.064537 1.075482 10 H 2.169662 3.443277 4.340503 2.663183 2.140430 11 H 2.176992 3.065925 4.290634 3.253510 2.124802 12 H 1.083919 2.120375 2.583568 3.661665 3.046711 13 H 3.479731 2.093915 1.073437 4.955641 4.323604 14 H 2.737433 2.090989 1.074725 4.437802 4.009882 15 H 3.758372 4.368053 4.773934 1.074890 2.094397 16 H 4.414751 4.454423 4.766951 1.073535 2.088571 6 7 8 9 10 6 C 0.000000 7 H 2.170017 0.000000 8 H 2.905841 2.573953 0.000000 9 H 2.197302 3.759855 2.626662 0.000000 10 H 1.084204 2.648704 3.926358 3.063211 0.000000 11 H 1.086049 2.332931 3.054297 2.457126 1.748186 12 H 2.171644 1.750016 3.069278 3.669293 2.327881 13 H 4.514044 4.082948 2.422617 4.059359 5.308902 14 H 3.912319 3.448765 3.042728 4.217531 4.390390 15 H 2.782746 4.675597 4.890291 3.037740 2.501169 16 H 3.491395 5.401684 4.690444 2.400942 3.729234 11 12 13 14 15 11 H 0.000000 12 H 3.007598 0.000000 13 H 5.089001 3.655921 0.000000 14 H 4.739519 2.374386 1.824842 0.000000 15 H 3.619850 3.637812 5.536578 4.677353 0.000000 16 H 4.136162 4.575945 5.223811 4.940498 1.825226 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): 5.6717189 2.2446573 1.8177788 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2119933639 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.686728867 A.U. after 11 cycles Convg = 0.1763D-08 -V/T = 2.0018 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=4652799. 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= 1.66D+01 1.49D+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= 3.78D-01 9.99D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-05 8.82D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 5.01D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-10 2.95D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-12 1.73D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-15 7.65D-09. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 56.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000804112 -0.001010683 -0.001899987 2 6 0.000979390 0.001335552 -0.000239110 3 6 0.000182530 0.000017530 0.001341397 4 6 -0.000723323 0.000956320 -0.001300522 5 6 0.000260638 -0.001024386 -0.000249588 6 6 0.000175930 0.000196881 0.002104964 7 1 -0.000179588 -0.000338406 -0.000554945 8 1 0.000237617 0.000353136 -0.000272011 9 1 0.000094166 -0.000261651 -0.000283806 10 1 0.000018856 0.000169926 0.000620612 11 1 0.000323768 -0.000387589 0.000170363 12 1 -0.000355996 -0.000319294 0.000241939 13 1 0.000080363 0.000209723 0.000123723 14 1 -0.000155557 -0.000217208 0.000366736 15 1 -0.000127682 0.000263804 0.000134399 16 1 -0.000007000 0.000056345 -0.000304165 ------------------------------------------------------------------- Cartesian Forces: Max 0.002104964 RMS 0.000662148 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 15.68244 # 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 0.731030 1.008362 -0.406888 2 6 0 1.481849 0.007570 0.439712 3 6 0 2.134550 -1.022204 -0.056643 4 6 0 -2.177879 -0.955210 -0.285228 5 6 0 -1.378051 -0.183675 0.418272 6 6 0 -0.786341 1.125626 -0.047538 7 1 0 1.186830 1.989201 -0.301222 8 1 0 1.469434 0.173201 1.503809 9 1 0 -1.093843 -0.490161 1.409168 10 1 0 -1.321006 1.488409 -0.918235 11 1 0 -0.908356 1.864625 0.738970 12 1 0 0.821192 0.716948 -1.447021 13 1 0 2.663331 -1.716438 0.568431 14 1 0 2.164247 -1.214568 -1.113600 15 1 0 -2.488764 -0.697653 -1.281448 16 1 0 -2.554479 -1.881002 0.106656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510644 0.000000 3 C 2.493138 1.316366 0.000000 4 C 3.511719 3.853063 4.319003 0.000000 5 C 2.559310 2.866367 3.642395 1.315258 0.000000 6 C 1.563745 2.575295 3.625584 2.514509 1.510421 7 H 1.086722 2.136090 3.166473 4.471139 3.437686 8 H 2.212125 1.076982 2.075183 4.216261 3.068212 9 H 2.978891 2.796743 3.585275 2.064554 1.075445 10 H 2.168588 3.448608 4.357337 2.665746 2.141348 11 H 2.175722 3.041593 4.269199 3.257628 2.125792 12 H 1.083940 2.121189 2.585093 3.624955 3.021110 13 H 3.479880 2.093961 1.073447 4.974487 4.324891 14 H 2.737694 2.090949 1.074730 4.428039 3.994653 15 H 3.747321 4.384689 4.793799 1.074914 2.094494 16 H 4.405306 4.468733 4.769821 1.073541 2.088541 6 7 8 9 10 6 C 0.000000 7 H 2.168760 0.000000 8 H 2.898674 2.576016 0.000000 9 H 2.197116 3.778114 2.649414 0.000000 10 H 1.084247 2.630730 3.922069 3.063192 0.000000 11 H 1.086095 2.342505 3.016584 2.455318 1.748756 12 H 2.170191 1.750764 3.069735 3.644486 2.337472 13 H 4.511871 4.082660 2.423027 4.040663 5.325050 14 H 3.913945 3.446656 3.042942 4.183811 4.414888 15 H 2.783006 4.657255 4.917659 3.037807 2.504885 16 H 3.491404 5.398355 4.729024 2.400923 3.731593 11 12 13 14 15 11 H 0.000000 12 H 3.014474 0.000000 13 H 5.060637 3.657443 0.000000 14 H 4.728037 2.376072 1.824880 0.000000 15 H 3.625610 3.603375 5.568129 4.684643 0.000000 16 H 4.139959 4.534138 5.240789 4.919302 1.825230 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): 5.6951838 2.2394693 1.8176430 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2469145528 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.687255272 A.U. after 11 cycles Convg = 0.1735D-08 -V/T = 2.0018 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=4652799. 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= 1.66D+01 1.65D+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= 3.78D-01 1.02D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-05 8.61D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 4.97D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-10 2.94D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-12 1.67D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-15 7.35D-09. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 56.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000825361 -0.001032357 -0.001830574 2 6 0.001024803 0.001361075 -0.000287230 3 6 0.000202303 0.000038226 0.001344939 4 6 -0.000769804 0.001012305 -0.001286173 5 6 0.000230248 -0.001039220 -0.000251096 6 6 0.000211343 0.000102194 0.002082321 7 1 -0.000187953 -0.000334203 -0.000530557 8 1 0.000244362 0.000353072 -0.000294807 9 1 0.000086735 -0.000258845 -0.000288595 10 1 0.000024942 0.000149852 0.000604309 11 1 0.000314548 -0.000381078 0.000157917 12 1 -0.000340901 -0.000306533 0.000241406 13 1 0.000082224 0.000216363 0.000117258 14 1 -0.000155779 -0.000214247 0.000386894 15 1 -0.000125326 0.000266880 0.000141252 16 1 -0.000016383 0.000066515 -0.000307264 ------------------------------------------------------------------- Cartesian Forces: Max 0.002082321 RMS 0.000662537 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= -0.0000312122 Current lowest Hessian eigenvalue = 0.0000394337 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: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 15.97311 # 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 0.724527 0.999809 -0.418635 2 6 0 1.489094 0.017536 0.437200 3 6 0 2.136033 -1.021777 -0.046666 4 6 0 -2.183646 -0.948039 -0.294123 5 6 0 -1.376229 -0.190687 0.416129 6 6 0 -0.784119 1.124343 -0.032622 7 1 0 1.182003 1.982709 -0.342715 8 1 0 1.490806 0.205264 1.497808 9 1 0 -1.082786 -0.515909 1.398278 10 1 0 -1.329775 1.508673 -0.887154 11 1 0 -0.886113 1.848410 0.770508 12 1 0 0.794371 0.685226 -1.453584 13 1 0 2.674280 -1.702376 0.585307 14 1 0 2.151367 -1.235947 -1.099735 15 1 0 -2.503394 -0.671687 -1.282500 16 1 0 -2.558148 -1.880338 0.084116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510588 0.000000 3 C 2.493496 1.316370 0.000000 4 C 3.502440 3.867323 4.327389 0.000000 5 C 2.554857 2.872956 3.638801 1.315280 0.000000 6 C 1.562220 2.571625 3.623992 2.514324 1.510390 7 H 1.086803 2.136463 3.166190 4.463097 3.441519 8 H 2.211615 1.077096 2.075416 4.247673 3.089773 9 H 2.977408 2.796927 3.564346 2.064668 1.075404 10 H 2.167628 3.453031 4.372805 2.667624 2.142086 11 H 2.174476 3.017416 4.247248 3.261466 2.126903 12 H 1.083955 2.122148 2.587148 3.588939 2.995756 13 H 3.480120 2.093967 1.073459 4.994183 4.326713 14 H 2.738315 2.090931 1.074736 4.418624 3.979239 15 H 3.736260 4.401404 4.813952 1.074941 2.094565 16 H 4.395903 4.484057 4.773842 1.073545 2.088560 6 7 8 9 10 6 C 0.000000 7 H 2.167623 0.000000 8 H 2.891748 2.577245 0.000000 9 H 2.197068 3.795184 2.674579 0.000000 10 H 1.084285 2.613456 3.916962 3.063191 0.000000 11 H 1.086137 2.352532 2.979704 2.454135 1.749315 12 H 2.168775 1.751500 3.070195 3.619331 2.347531 13 H 4.509180 4.082642 2.423296 4.022956 5.339610 14 H 3.914942 3.445648 3.043133 4.149490 4.438071 15 H 2.782772 4.638013 4.944976 3.037922 2.507519 16 H 3.491262 5.393890 4.768888 2.401121 3.733318 11 12 13 14 15 11 H 0.000000 12 H 3.020531 0.000000 13 H 5.031777 3.659477 0.000000 14 H 4.715649 2.378561 1.824927 0.000000 15 H 3.630610 3.570117 5.599941 4.692397 0.000000 16 H 4.143718 4.492886 5.259389 4.898599 1.825233 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): 5.7207798 2.2337577 1.8173008 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2798013097 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.687776232 A.U. after 10 cycles Convg = 0.9862D-08 -V/T = 2.0018 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=4652799. 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= 1.66D+01 1.74D+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= 3.78D-01 1.03D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-05 8.20D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 4.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-10 2.93D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-12 1.62D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-15 6.89D-09. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 56.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000823501 -0.001030010 -0.001729410 2 6 0.001059637 0.001365066 -0.000328747 3 6 0.000221473 0.000058977 0.001326948 4 6 -0.000814399 0.001054112 -0.001247334 5 6 0.000193709 -0.001045042 -0.000252548 6 6 0.000238510 0.000005714 0.002020400 7 1 -0.000193976 -0.000326462 -0.000497898 8 1 0.000247612 0.000346152 -0.000317454 9 1 0.000077283 -0.000251776 -0.000292148 10 1 0.000031681 0.000126699 0.000580616 11 1 0.000299906 -0.000371095 0.000141208 12 1 -0.000319251 -0.000288414 0.000239550 13 1 0.000082244 0.000220146 0.000107117 14 1 -0.000153218 -0.000206251 0.000405560 15 1 -0.000121269 0.000265253 0.000149548 16 1 -0.000026441 0.000076931 -0.000305407 ------------------------------------------------------------------- Cartesian Forces: Max 0.002020400 RMS 0.000653160 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: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 16.26378 # 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 0.717993 0.991234 -0.429908 2 6 0 1.496730 0.027727 0.434309 3 6 0 2.137699 -1.021187 -0.036607 4 6 0 -2.189904 -0.940463 -0.302901 5 6 0 -1.374616 -0.197842 0.413942 6 6 0 -0.781714 1.122409 -0.017970 7 1 0 1.176051 1.975750 -0.382909 8 1 0 1.513083 0.237903 1.490686 9 1 0 -1.072110 -0.541792 1.386869 10 1 0 -1.337693 1.527327 -0.856226 11 1 0 -0.864033 1.831605 0.800589 12 1 0 0.768182 0.654413 -1.458989 13 1 0 2.685673 -1.687755 0.601950 14 1 0 2.138243 -1.257621 -1.085020 15 1 0 -2.518231 -0.645100 -1.282964 16 1 0 -2.562840 -1.878956 0.061315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510513 0.000000 3 C 2.494011 1.316368 0.000000 4 C 3.493344 3.882286 4.336540 0.000000 5 C 2.550490 2.880265 3.635553 1.315311 0.000000 6 C 1.560775 2.567916 3.621922 2.513887 1.510346 7 H 1.086875 2.136696 3.166437 4.454251 3.444615 8 H 2.210963 1.077207 2.075591 4.279908 3.112564 9 H 2.975789 2.798333 3.543865 2.064879 1.075360 10 H 2.166792 3.456622 4.386918 2.668786 2.142638 11 H 2.173281 2.993550 4.224893 3.264963 2.128109 12 H 1.083962 2.123227 2.589669 3.553933 2.970823 13 H 3.480443 2.093936 1.073473 5.014823 4.329103 14 H 2.739276 2.090937 1.074742 4.409666 3.963609 15 H 3.725378 4.418330 4.834515 1.074971 2.094609 16 H 4.386702 4.500519 4.779165 1.073547 2.088628 6 7 8 9 10 6 C 0.000000 7 H 2.166614 0.000000 8 H 2.885218 2.577607 0.000000 9 H 2.197150 3.811084 2.702208 0.000000 10 H 1.084318 2.596926 3.911206 3.063212 0.000000 11 H 1.086174 2.362920 2.943943 2.453576 1.749850 12 H 2.167425 1.752209 3.070658 3.593952 2.357968 13 H 4.506006 4.082912 2.423423 4.006278 5.352617 14 H 3.915263 3.445788 3.043301 4.114489 4.459867 15 H 2.782048 4.618082 4.972356 3.038084 2.509027 16 H 3.490973 5.388450 4.810129 2.401537 3.734385 11 12 13 14 15 11 H 0.000000 12 H 3.025821 0.000000 13 H 5.002576 3.661966 0.000000 14 H 4.702393 2.381763 1.824983 0.000000 15 H 3.634781 3.538394 5.632109 4.700757 0.000000 16 H 4.147377 4.452526 5.279747 4.878557 1.825233 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): 5.7486609 2.2274347 1.8166635 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3088274856 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.688284087 A.U. after 10 cycles Convg = 0.9546D-08 -V/T = 2.0018 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=4652799. 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= 1.66D+01 1.79D+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= 3.79D-01 1.05D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-05 8.09D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 4.91D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-10 2.91D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-12 1.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-15 6.85D-09. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 56.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000798538 -0.001004332 -0.001601537 2 6 0.001083336 0.001348422 -0.000360999 3 6 0.000238583 0.000079014 0.001288836 4 6 -0.000856321 0.001080003 -0.001185465 5 6 0.000152863 -0.001042680 -0.000255854 6 6 0.000256869 -0.000088634 0.001923305 7 1 -0.000197074 -0.000314975 -0.000458426 8 1 0.000247237 0.000332488 -0.000339302 9 1 0.000066298 -0.000240824 -0.000294616 10 1 0.000038550 0.000101760 0.000550175 11 1 0.000280410 -0.000357749 0.000121622 12 1 -0.000291911 -0.000266018 0.000235595 13 1 0.000080351 0.000220784 0.000093725 14 1 -0.000148008 -0.000193230 0.000422381 15 1 -0.000115874 0.000258876 0.000159130 16 1 -0.000036772 0.000087095 -0.000298571 ------------------------------------------------------------------- Cartesian Forces: Max 0.001923305 RMS 0.000634901 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: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 16.55444 # 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 0.711507 0.982687 -0.440666 2 6 0 1.504801 0.038144 0.431051 3 6 0 2.139565 -1.020423 -0.026465 4 6 0 -2.196757 -0.932483 -0.311509 5 6 0 -1.373222 -0.205186 0.411663 6 6 0 -0.779148 1.119793 -0.003639 7 1 0 1.169051 1.968447 -0.421636 8 1 0 1.536336 0.271080 1.482406 9 1 0 -1.061791 -0.567859 1.374875 10 1 0 -1.344777 1.544326 -0.825612 11 1 0 -0.842288 1.814229 0.829194 12 1 0 0.742847 0.624618 -1.463297 13 1 0 2.697526 -1.672597 0.618301 14 1 0 2.124875 -1.279535 -1.069409 15 1 0 -2.533424 -0.617892 -1.282756 16 1 0 -2.568687 -1.876817 0.038356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510420 0.000000 3 C 2.494667 1.316362 0.000000 4 C 3.484617 3.898082 4.346570 0.000000 5 C 2.546292 2.888356 3.632663 1.315351 0.000000 6 C 1.559436 2.564243 3.619382 2.513212 1.510288 7 H 1.086936 2.136790 3.167239 4.444792 3.447059 8 H 2.210189 1.077312 2.075707 4.313082 3.136693 9 H 2.974049 2.800971 3.523811 2.065186 1.075313 10 H 2.166085 3.459463 4.399684 2.669223 2.143001 11 H 2.172161 2.970155 4.202243 3.268060 2.129380 12 H 1.083960 2.124401 2.592580 3.520291 2.946490 13 H 3.480836 2.093869 1.073487 5.036499 4.332087 14 H 2.740543 2.090968 1.074749 4.401290 3.947718 15 H 3.714908 4.435626 4.855628 1.075003 2.094625 16 H 4.377887 4.518251 4.785943 1.073548 2.088743 6 7 8 9 10 6 C 0.000000 7 H 2.165736 0.000000 8 H 2.879254 2.577077 0.000000 9 H 2.197352 3.825827 2.732333 0.000000 10 H 1.084345 2.581164 3.904986 3.063258 0.000000 11 H 1.086204 2.373571 2.909612 2.453628 1.750350 12 H 2.166164 1.752878 3.071121 3.568465 2.368688 13 H 4.502389 4.083492 2.423411 3.990653 5.364112 14 H 3.914841 3.447114 3.043443 4.078706 4.480191 15 H 2.780859 4.597716 4.999934 3.038291 2.509392 16 H 3.490542 5.382223 4.852830 2.402164 3.734784 11 12 13 14 15 11 H 0.000000 12 H 3.030403 0.000000 13 H 4.973199 3.664836 0.000000 14 H 4.688296 2.385571 1.825046 0.000000 15 H 3.638061 3.508615 5.664738 4.709887 0.000000 16 H 4.150867 4.413434 5.301985 4.859363 1.825231 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): 5.7789855 2.2204118 1.8156346 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3320517271 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.688772088 A.U. after 10 cycles Convg = 0.9022D-08 -V/T = 2.0018 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=4652799. 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= 1.66D+01 1.82D+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= 3.79D-01 1.06D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-05 7.98D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-07 4.87D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-10 2.89D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-12 1.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-15 6.88D-09. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 56.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000751744 -0.000957000 -0.001452736 2 6 0.001095284 0.001312537 -0.000381896 3 6 0.000252364 0.000097734 0.001232674 4 6 -0.000894526 0.001089012 -0.001102738 5 6 0.000109845 -0.001032836 -0.000262695 6 6 0.000266431 -0.000177139 0.001796214 7 1 -0.000196821 -0.000299744 -0.000413785 8 1 0.000243119 0.000312391 -0.000359616 9 1 0.000054301 -0.000226478 -0.000296279 10 1 0.000045057 0.000076287 0.000513890 11 1 0.000256873 -0.000341301 0.000100509 12 1 -0.000260022 -0.000240526 0.000228901 13 1 0.000076575 0.000218085 0.000077688 14 1 -0.000140302 -0.000175351 0.000436910 15 1 -0.000109504 0.000247882 0.000169871 16 1 -0.000046931 0.000096446 -0.000286912 ------------------------------------------------------------------- Cartesian Forces: Max 0.001796214 RMS 0.000608930 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: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 16.84510 # 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 0.705159 0.974225 -0.450863 2 6 0 1.513350 0.048785 0.427446 3 6 0 2.141646 -1.019473 -0.016243 4 6 0 -2.204319 -0.924104 -0.319885 5 6 0 -1.372051 -0.212770 0.409232 6 6 0 -0.776444 1.116464 0.010303 7 1 0 1.161092 1.960939 -0.458714 8 1 0 1.560622 0.304739 1.472944 9 1 0 -1.051777 -0.594168 1.362202 10 1 0 -1.351037 1.559634 -0.795486 11 1 0 -0.821052 1.796296 0.856311 12 1 0 0.718607 0.595964 -1.466581 13 1 0 2.709843 -1.656941 0.634292 14 1 0 2.111265 -1.301609 -1.052862 15 1 0 -2.549157 -0.590074 -1.281766 16 1 0 -2.575827 -1.873886 0.015373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510311 0.000000 3 C 2.495441 1.316356 0.000000 4 C 3.476474 3.914854 4.357603 0.000000 5 C 2.542346 2.897289 3.630134 1.315400 0.000000 6 C 1.558221 2.560684 3.616377 2.512323 1.510217 7 H 1.086987 2.136749 3.168615 4.434945 3.448935 8 H 2.209313 1.077410 2.075767 4.347306 3.162257 9 H 2.972186 2.804824 3.504133 2.065581 1.075264 10 H 2.165504 3.461638 4.411105 2.668940 2.143176 11 H 2.171134 2.947397 4.179412 3.270693 2.130686 12 H 1.083949 2.125644 2.595796 3.488412 2.922940 13 H 3.481286 2.093772 1.073503 5.059297 4.335682 14 H 2.742072 2.091023 1.074756 4.393635 3.931511 15 H 3.705132 4.453484 4.877455 1.075037 2.094615 16 H 4.369666 4.537383 4.794328 1.073547 2.088901 6 7 8 9 10 6 C 0.000000 7 H 2.164985 0.000000 8 H 2.874038 2.575641 0.000000 9 H 2.197658 3.839414 2.764946 0.000000 10 H 1.084367 2.566175 3.898499 3.063338 0.000000 11 H 1.086228 2.384385 2.877039 2.454277 1.750807 12 H 2.165014 1.753495 3.071581 3.542977 2.379591 13 H 4.498370 4.084403 2.423269 3.976069 5.374138 14 H 3.913599 3.449646 3.043560 4.042009 4.498943 15 H 2.779249 4.577230 5.027863 3.038541 2.508626 16 H 3.489985 5.375426 4.897053 2.402989 3.734523 11 12 13 14 15 11 H 0.000000 12 H 3.034332 0.000000 13 H 4.943820 3.668006 0.000000 14 H 4.673375 2.389862 1.825115 0.000000 15 H 3.640395 3.481254 5.697944 4.719980 0.000000 16 H 4.154112 4.376031 5.326202 4.841225 1.825227 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): 5.8119195 2.2126015 1.8141109 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3474529275 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.689234582 A.U. after 10 cycles Convg = 0.8103D-08 -V/T = 2.0018 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=4652799. 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= 1.66D+01 1.84D+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= 3.80D-01 1.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-05 7.96D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 4.84D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-10 2.87D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-12 1.47D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-15 6.99D-09. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 56.16 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 -0.000685634 -0.000890621 -0.001289331 2 6 0.001094709 0.001259226 -0.000390102 3 6 0.000261855 0.000114711 0.001161147 4 6 -0.000927581 0.001081156 -0.001001963 5 6 0.000066922 -0.001016251 -0.000274345 6 6 0.000267756 -0.000256567 0.001645154 7 1 -0.000192965 -0.000280957 -0.000365776 8 1 0.000235143 0.000286378 -0.000377544 9 1 0.000041813 -0.000209246 -0.000297577 10 1 0.000050752 0.000051454 0.000472887 11 1 0.000230312 -0.000322113 0.000079156 12 1 -0.000224966 -0.000213194 0.000218989 13 1 0.000071024 0.000211971 0.000059801 14 1 -0.000130240 -0.000152978 0.000448579 15 1 -0.000102448 0.000232571 0.000181745 16 1 -0.000056452 0.000104461 -0.000270819 ------------------------------------------------------------------- Cartesian Forces: Max 0.001645154 RMS 0.000576659 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: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 17.13575 # 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 0.699051 0.965918 -0.460451 2 6 0 1.522413 0.059645 0.423526 3 6 0 2.143957 -1.018322 -0.005946 4 6 0 -2.212716 -0.915340 -0.327946 5 6 0 -1.371101 -0.220644 0.406567 6 6 0 -0.773623 1.112396 0.023777 7 1 0 1.152286 1.953379 -0.493947 8 1 0 1.585968 0.338789 1.462295 9 1 0 -1.041988 -0.620780 1.348724 10 1 0 -1.356478 1.573224 -0.766039 11 1 0 -0.800509 1.777819 0.881925 12 1 0 0.695717 0.568586 -1.468923 13 1 0 2.722611 -1.640846 0.649848 14 1 0 2.097434 -1.323730 -1.035352 15 1 0 -2.565661 -0.561667 -1.279854 16 1 0 -2.584391 -1.870140 -0.007463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510189 0.000000 3 C 2.496304 1.316350 0.000000 4 C 3.469160 3.932746 4.369769 0.000000 5 C 2.538736 2.907107 3.627960 1.315457 0.000000 6 C 1.557146 2.557316 3.612910 2.511257 1.510134 7 H 1.087026 2.136581 3.170578 4.424968 3.450331 8 H 2.208363 1.077498 2.075773 4.382671 3.189324 9 H 2.970175 2.809825 3.484740 2.066057 1.075213 10 H 2.165041 3.463235 4.421187 2.667962 2.143171 11 H 2.170216 2.925443 4.156513 3.272800 2.131993 12 H 1.083928 2.126925 2.599226 3.458735 2.900360 13 H 3.481778 2.093649 1.073519 5.083295 4.339890 14 H 2.743806 2.091101 1.074763 4.386867 3.914929 15 H 3.696387 4.472122 4.900191 1.075074 2.094585 16 H 4.362272 4.558032 4.804463 1.073544 2.089098 6 7 8 9 10 6 C 0.000000 7 H 2.164351 0.000000 8 H 2.869752 2.573298 0.000000 9 H 2.198045 3.851826 2.799968 0.000000 10 H 1.084385 2.551950 3.891952 3.063458 0.000000 11 H 1.086245 2.395256 2.846561 2.455501 1.751213 12 H 2.163988 1.754048 3.072034 3.517576 2.390575 13 H 4.493992 4.085663 2.423011 3.962469 5.382745 14 H 3.911450 3.453385 3.043650 4.004238 4.516014 15 H 2.777290 4.556999 5.056305 3.038831 2.506769 16 H 3.489324 5.368307 4.942818 2.403987 3.733627 11 12 13 14 15 11 H 0.000000 12 H 3.037668 0.000000 13 H 4.914621 3.671386 0.000000 14 H 4.657642 2.394505 1.825187 0.000000 15 H 3.641736 3.456849 5.731858 4.731276 0.000000 16 H 4.157024 4.340779 5.352467 4.824376 1.825221 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): 5.8476374 2.2039218 1.8119849 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3530138087 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.689667148 A.U. after 10 cycles Convg = 0.6545D-08 -V/T = 2.0018 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=4652799. 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= 1.66D+01 1.85D+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= 3.80D-01 1.09D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-03 1.57D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-05 8.19D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 4.80D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-10 2.85D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-12 1.43D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-15 7.09D-09. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 56.16 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 -0.000603912 -0.000808706 -0.001118069 2 6 0.001080696 0.001190591 -0.000385185 3 6 0.000266522 0.000129715 0.001077521 4 6 -0.000953630 0.001057548 -0.000886561 5 6 0.000026380 -0.000993692 -0.000291467 6 6 0.000261827 -0.000324222 0.001476819 7 1 -0.000185449 -0.000259008 -0.000316277 8 1 0.000223235 0.000255222 -0.000392030 9 1 0.000029287 -0.000189644 -0.000299086 10 1 0.000055235 0.000028291 0.000428484 11 1 0.000201895 -0.000300653 0.000058700 12 1 -0.000188305 -0.000185274 0.000205592 13 1 0.000063927 0.000202506 0.000041057 14 1 -0.000117966 -0.000126741 0.000456596 15 1 -0.000094867 0.000213412 0.000194828 16 1 -0.000064876 0.000110655 -0.000250921 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476819 RMS 0.000539690 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: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 17.42639 # 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 0.693292 0.957842 -0.469382 2 6 0 1.532009 0.070707 0.419333 3 6 0 2.146509 -1.016953 0.004419 4 6 0 -2.222082 -0.906211 -0.335592 5 6 0 -1.370357 -0.228859 0.403569 6 6 0 -0.770707 1.107570 0.036694 7 1 0 1.142764 1.945932 -0.527128 8 1 0 1.612345 0.373095 1.450483 9 1 0 -1.032294 -0.647766 1.334272 10 1 0 -1.361108 1.585079 -0.737471 11 1 0 -0.780844 1.758810 0.906025 12 1 0 0.674443 0.542635 -1.470421 13 1 0 2.735796 -1.624396 0.664894 14 1 0 2.083437 -1.345742 -1.016876 15 1 0 -2.583210 -0.532706 -1.276837 16 1 0 -2.594496 -1.865573 -0.029947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510056 0.000000 3 C 2.497227 1.316347 0.000000 4 C 3.462947 3.951896 4.383202 0.000000 5 C 2.535537 2.917827 3.626121 1.315523 0.000000 6 C 1.556221 2.554211 3.608987 2.510060 1.510040 7 H 1.087051 2.136298 3.173126 4.415155 3.451331 8 H 2.207366 1.077572 2.075732 4.419221 3.217901 9 H 2.967961 2.815842 3.465487 2.066600 1.075164 10 H 2.164684 3.464339 4.429938 2.666330 2.142996 11 H 2.169417 2.904453 4.133661 3.274312 2.133265 12 H 1.083896 2.128217 2.602777 3.431741 2.878931 13 H 3.482292 2.093509 1.073533 5.108554 4.344687 14 H 2.745679 2.091196 1.074767 4.381191 3.897920 15 H 3.689063 4.491784 4.924059 1.075111 2.094541 16 H 4.355954 4.580292 4.816479 1.073540 2.089327 6 7 8 9 10 6 C 0.000000 7 H 2.163820 0.000000 8 H 2.866564 2.570071 0.000000 9 H 2.198486 3.863024 2.837213 0.000000 10 H 1.084398 2.538470 3.885546 3.063632 0.000000 11 H 1.086257 2.406077 2.818509 2.457282 1.751561 12 H 2.163100 1.754528 3.072472 3.492321 2.401535 13 H 4.489302 4.087286 2.422656 3.949731 5.389989 14 H 3.908310 3.458300 3.043713 3.965205 4.531299 15 H 2.775074 4.537465 5.085414 3.039157 2.503890 16 H 3.488585 5.361145 4.990072 2.405125 3.732137 11 12 13 14 15 11 H 0.000000 12 H 3.040466 0.000000 13 H 4.885794 3.674884 0.000000 14 H 4.641110 2.399362 1.825259 0.000000 15 H 3.642040 3.436006 5.766623 4.744071 0.000000 16 H 4.159512 4.308178 5.380798 4.809087 1.825212 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): 5.8863227 2.1943026 1.8091499 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3468515286 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.690066687 A.U. after 10 cycles Convg = 0.5547D-08 -V/T = 2.0018 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=4652799. 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= 1.66D+01 1.86D+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= 3.80D-01 1.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-03 1.54D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-05 8.39D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 4.76D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-10 2.83D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-12 1.39D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-15 7.28D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.17 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 -0.000511337 -0.000715575 -0.000945898 2 6 0.001052279 0.001108927 -0.000367711 3 6 0.000266398 0.000142707 0.000985525 4 6 -0.000970416 0.001020438 -0.000760477 5 6 -0.000009740 -0.000966014 -0.000313987 6 6 0.000249941 -0.000378063 0.001298301 7 1 -0.000174433 -0.000234485 -0.000267164 8 1 0.000207421 0.000220014 -0.000401734 9 1 0.000017024 -0.000168132 -0.000301515 10 1 0.000058189 0.000007635 0.000382148 11 1 0.000172873 -0.000277480 0.000040047 12 1 -0.000151692 -0.000157942 0.000188702 13 1 0.000055638 0.000189931 0.000022622 14 1 -0.000103646 -0.000097603 0.000459880 15 1 -0.000086708 0.000190996 0.000209338 16 1 -0.000071790 0.000114646 -0.000228077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001298301 RMS 0.000499738 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: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 17.71702 # 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 0.687998 0.950085 -0.477610 2 6 0 1.542132 0.081937 0.414927 3 6 0 2.149320 -1.015342 0.014841 4 6 0 -2.232552 -0.896744 -0.342700 5 6 0 -1.369783 -0.237466 0.400118 6 6 0 -0.767713 1.101975 0.048950 7 1 0 1.132688 1.938766 -0.558044 8 1 0 1.639637 0.407460 1.437577 9 1 0 -1.022513 -0.675203 1.318633 10 1 0 -1.364936 1.595198 -0.709995 11 1 0 -0.762237 1.739287 0.928595 12 1 0 0.655050 0.518274 -1.471189 13 1 0 2.749337 -1.607702 0.679364 14 1 0 2.069385 -1.367440 -0.997467 15 1 0 -2.602125 -0.503224 -1.272487 16 1 0 -2.606234 -1.860196 -0.051842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509916 0.000000 3 C 2.498174 1.316347 0.000000 4 C 3.458120 3.972412 4.398034 0.000000 5 C 2.532814 2.929417 3.624585 1.315598 0.000000 6 C 1.555452 2.551431 3.604619 2.508788 1.509936 7 H 1.087064 2.135914 3.176239 4.405829 3.452017 8 H 2.206355 1.077630 2.075650 4.456926 3.247901 9 H 2.965451 2.822650 3.446171 2.067196 1.075118 10 H 2.164420 3.465033 4.437376 2.664102 2.142669 11 H 2.168740 2.884576 4.110972 3.275161 2.134468 12 H 1.083857 2.129492 2.606359 3.407934 2.858826 13 H 3.482812 2.093358 1.073546 5.135104 4.350020 14 H 2.747617 2.091302 1.074769 4.376863 3.880459 15 H 3.683592 4.512720 4.949314 1.075149 2.094493 16 H 4.350969 4.604204 4.830478 1.073534 2.089577 6 7 8 9 10 6 C 0.000000 7 H 2.163374 0.000000 8 H 2.864607 2.566009 0.000000 9 H 2.198950 3.872937 2.876344 0.000000 10 H 1.084409 2.525719 3.879466 3.063871 0.000000 11 H 1.086265 2.416739 2.793175 2.459601 1.751852 12 H 2.162356 1.754927 3.072884 3.467234 2.412370 13 H 4.484351 4.089274 2.422230 3.937648 5.395936 14 H 3.904116 3.464316 3.043746 3.924709 4.544714 15 H 2.772711 4.519134 5.115305 3.039515 2.500082 16 H 3.487804 5.354241 5.038656 2.406363 3.730112 11 12 13 14 15 11 H 0.000000 12 H 3.042784 0.000000 13 H 4.857530 3.678408 0.000000 14 H 4.623802 2.404303 1.825327 0.000000 15 H 3.641265 3.419376 5.802390 4.758730 0.000000 16 H 4.161474 4.278743 5.411151 4.795667 1.825202 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): 5.9281654 2.1836942 1.8055077 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3274019504 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.690431443 A.U. after 10 cycles Convg = 0.6696D-08 -V/T = 2.0018 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=4652799. 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= 1.67D+01 1.86D+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= 3.81D-01 1.09D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-03 1.48D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-05 8.57D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 4.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-10 2.80D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.35D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-15 7.29D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.17 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 -0.000413413 -0.000616194 -0.000779638 2 6 0.001008679 0.001016696 -0.000339213 3 6 0.000262170 0.000153820 0.000889155 4 6 -0.000975388 0.000973120 -0.000628018 5 6 -0.000040031 -0.000934200 -0.000341037 6 6 0.000233559 -0.000416776 0.001116762 7 1 -0.000160310 -0.000208171 -0.000220214 8 1 0.000187936 0.000182225 -0.000405014 9 1 0.000005046 -0.000145034 -0.000305690 10 1 0.000059414 -0.000009910 0.000335427 11 1 0.000144489 -0.000253231 0.000023798 12 1 -0.000116763 -0.000132217 0.000168634 13 1 0.000046661 0.000174682 0.000005769 14 1 -0.000087529 -0.000066947 0.000456990 15 1 -0.000077638 0.000165946 0.000225630 16 1 -0.000076883 0.000116192 -0.000203342 ------------------------------------------------------------------- Cartesian Forces: Max 0.001116762 RMS 0.000458512 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: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 18.00763 # 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 0.683284 0.942736 -0.485102 2 6 0 1.552737 0.093277 0.410383 3 6 0 2.152411 -1.013466 0.025301 4 6 0 -2.244249 -0.886970 -0.349127 5 6 0 -1.369327 -0.246503 0.396080 6 6 0 -0.764661 1.095619 0.060433 7 1 0 1.122251 1.932045 -0.586493 8 1 0 1.667611 0.441612 1.423713 9 1 0 -1.012407 -0.703171 1.301540 10 1 0 -1.367985 1.603596 -0.683823 11 1 0 -0.744854 1.719274 0.949617 12 1 0 0.637793 0.495667 -1.471361 13 1 0 2.763141 -1.590897 0.693211 14 1 0 2.055469 -1.388563 -0.977208 15 1 0 -2.622754 -0.473260 -1.266519 16 1 0 -2.619653 -1.854042 -0.072888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509776 0.000000 3 C 2.499115 1.316350 0.000000 4 C 3.454962 3.994351 4.414388 0.000000 5 C 2.530609 2.941788 3.623307 1.315682 0.000000 6 C 1.554839 2.549016 3.599831 2.507505 1.509825 7 H 1.087063 2.135451 3.179868 4.397330 3.452460 8 H 2.205357 1.077669 2.075533 4.495635 3.279104 9 H 2.962510 2.829921 3.426535 2.067829 1.075080 10 H 2.164239 3.465396 4.443541 2.661350 2.142209 11 H 2.168182 2.865932 4.088567 3.275276 2.135568 12 H 1.083811 2.130728 2.609894 3.387810 2.840190 13 H 3.483321 2.093206 1.073555 5.162939 4.355798 14 H 2.749548 2.091411 1.074765 4.374204 3.862570 15 H 3.680427 4.535162 4.976226 1.075189 2.094453 16 H 4.347560 4.629735 4.846525 1.073529 2.089839 6 7 8 9 10 6 C 0.000000 7 H 2.162997 0.000000 8 H 2.863948 2.561198 0.000000 9 H 2.199402 3.881468 2.916838 0.000000 10 H 1.084416 2.513688 3.873855 3.064193 0.000000 11 H 1.086273 2.427136 2.770772 2.462453 1.752085 12 H 2.161761 1.755242 3.073255 3.442288 2.422987 13 H 4.479192 4.091612 2.421758 3.925924 5.400668 14 H 3.898845 3.471310 3.043747 3.882566 4.556219 15 H 2.770324 4.502554 5.146025 3.039902 2.495459 16 H 3.487015 5.347906 5.088268 2.407654 3.727624 11 12 13 14 15 11 H 0.000000 12 H 3.044678 0.000000 13 H 4.830011 3.681878 0.000000 14 H 4.605770 2.409215 1.825387 0.000000 15 H 3.639365 3.407631 5.839308 4.775694 0.000000 16 H 4.162809 4.252977 5.443402 4.784478 1.825191 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): 5.9733581 2.1720768 1.8009786 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2936300391 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.690760945 A.U. after 10 cycles Convg = 0.7573D-08 -V/T = 2.0018 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=4652799. 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= 1.67D+01 1.86D+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= 3.81D-01 1.06D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-03 1.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-05 8.74D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 4.60D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.65D-10 2.77D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.31D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-15 7.25D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000315958 -0.000515900 -0.000625465 2 6 0.000949640 0.000916550 -0.000302104 3 6 0.000255216 0.000163241 0.000792336 4 6 -0.000965965 0.000919634 -0.000493676 5 6 -0.000064190 -0.000899356 -0.000371076 6 6 0.000214238 -0.000439919 0.000938984 7 1 -0.000143703 -0.000180988 -0.000176977 8 1 0.000165338 0.000143775 -0.000399966 9 1 -0.000006990 -0.000120459 -0.000312455 10 1 0.000058870 -0.000024006 0.000289843 11 1 0.000117873 -0.000228581 0.000010222 12 1 -0.000084996 -0.000108881 0.000146067 13 1 0.000037614 0.000157422 -0.000008255 14 1 -0.000070025 -0.000036605 0.000446210 15 1 -0.000066977 0.000138793 0.000244206 16 1 -0.000079987 0.000115280 -0.000177892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000965965 RMS 0.000417586 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: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 18.29822 # 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 0.679251 0.935877 -0.491842 2 6 0 1.563728 0.104641 0.405799 3 6 0 2.155819 -1.011292 0.035775 4 6 0 -2.257273 -0.876921 -0.354709 5 6 0 -1.368916 -0.255998 0.391309 6 6 0 -0.761567 1.088530 0.071025 7 1 0 1.111671 1.925917 -0.612299 8 1 0 1.695887 0.475200 1.409105 9 1 0 -1.001691 -0.731737 1.282685 10 1 0 -1.370286 1.610320 -0.659159 11 1 0 -0.728837 1.698811 0.969076 12 1 0 0.622887 0.474965 -1.471087 13 1 0 2.777093 -1.574130 0.706421 14 1 0 2.041989 -1.408799 -0.956255 15 1 0 -2.645447 -0.442846 -1.258599 16 1 0 -2.634749 -1.847166 -0.092813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509640 0.000000 3 C 2.500020 1.316357 0.000000 4 C 3.453725 4.017696 4.432371 0.000000 5 C 2.528935 2.954771 3.622242 1.315775 0.000000 6 C 1.554374 2.546980 3.594668 2.506269 1.509706 7 H 1.087049 2.134930 3.183935 4.389992 3.452722 8 H 2.204398 1.077685 2.075388 4.535057 3.311129 9 H 2.958961 2.837222 3.406290 2.068483 1.075051 10 H 2.164133 3.465493 4.448506 2.658158 2.141641 11 H 2.167732 2.848599 4.066566 3.274586 2.136538 12 H 1.083761 2.131905 2.613326 3.371826 2.823137 13 H 3.483807 2.093060 1.073561 5.192007 4.361899 14 H 2.751407 2.091513 1.074752 4.373603 3.844366 15 H 3.680002 4.559289 5.005067 1.075229 2.094431 16 H 4.345935 4.656755 4.864644 1.073524 2.090101 6 7 8 9 10 6 C 0.000000 7 H 2.162676 0.000000 8 H 2.864562 2.555770 0.000000 9 H 2.199808 3.888494 2.957973 0.000000 10 H 1.084422 2.502380 3.868802 3.064613 0.000000 11 H 1.086282 2.437169 2.751388 2.465839 1.752265 12 H 2.161315 1.755474 3.073570 3.417403 2.433310 13 H 4.473880 4.094262 2.421266 3.914194 5.404284 14 H 3.892542 3.479099 3.043710 3.838653 4.565848 15 H 2.768035 4.488282 5.177513 3.040316 2.490152 16 H 3.486254 5.342441 5.138439 2.408954 3.724759 11 12 13 14 15 11 H 0.000000 12 H 3.046202 0.000000 13 H 4.803403 3.685232 0.000000 14 H 4.587114 2.414015 1.825433 0.000000 15 H 3.636293 3.401402 5.877504 4.795470 0.000000 16 H 4.163419 4.231326 5.477350 4.775937 1.825181 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): 6.0220892 2.1594660 1.7955116 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2452183186 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.691055857 A.U. after 10 cycles Convg = 0.7781D-08 -V/T = 2.0018 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=4652799. 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= 1.67D+01 1.86D+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= 3.81D-01 1.02D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-03 1.29D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-05 8.88D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 4.49D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-10 2.74D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.31D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-15 7.16D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.20 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 -0.000224495 -0.000419973 -0.000488353 2 6 0.000875887 0.000811394 -0.000259375 3 6 0.000247496 0.000171067 0.000698534 4 6 -0.000939941 0.000864239 -0.000361897 5 6 -0.000083334 -0.000862571 -0.000402017 6 6 0.000193437 -0.000447882 0.000770907 7 1 -0.000125433 -0.000153960 -0.000138637 8 1 0.000140620 0.000106978 -0.000384727 9 1 -0.000019867 -0.000094276 -0.000322529 10 1 0.000056703 -0.000034596 0.000246775 11 1 0.000093919 -0.000204214 -0.000000761 12 1 -0.000057534 -0.000088417 0.000122044 13 1 0.000029184 0.000139022 -0.000018435 14 1 -0.000051790 -0.000008778 0.000425807 15 1 -0.000053727 0.000109864 0.000265562 16 1 -0.000081123 0.000112102 -0.000152898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939941 RMS 0.000378276 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: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 18.58879 # 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 0.675984 0.929575 -0.497834 2 6 0 1.574955 0.115907 0.401291 3 6 0 2.159601 -1.008787 0.046223 4 6 0 -2.271682 -0.866628 -0.359273 5 6 0 -1.368468 -0.265954 0.385662 6 6 0 -0.758451 1.080765 0.080608 7 1 0 1.101188 1.920490 -0.635335 8 1 0 1.723939 0.507800 1.394070 9 1 0 -0.990075 -0.760942 1.261736 10 1 0 -1.371887 1.615448 -0.636184 11 1 0 -0.714287 1.677956 0.986950 12 1 0 0.610492 0.456285 -1.470527 13 1 0 2.791067 -1.557552 0.719012 14 1 0 2.029361 -1.427795 -0.934855 15 1 0 -2.670506 -0.412016 -1.248360 16 1 0 -2.651457 -1.839639 -0.111354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509513 0.000000 3 C 2.500873 1.316366 0.000000 4 C 3.454602 4.042332 4.452068 0.000000 5 C 2.527773 2.968131 3.621366 1.315877 0.000000 6 C 1.554045 2.545304 3.589211 2.505135 1.509579 7 H 1.087022 2.134377 3.188326 4.384118 3.452849 8 H 2.203498 1.077677 2.075218 4.574740 3.343435 9 H 2.954604 2.844049 3.385168 2.069144 1.075035 10 H 2.164102 3.465380 4.452382 2.654621 2.140994 11 H 2.167373 2.832600 4.045094 3.273026 2.137354 12 H 1.083709 2.133014 2.616622 3.360344 2.807730 13 H 3.484263 2.092926 1.073562 5.222212 4.368189 14 H 2.753146 2.091599 1.074730 4.375520 3.826079 15 H 3.682682 4.585193 5.036071 1.075271 2.094437 16 H 4.346237 4.685033 4.884816 1.073520 2.090353 6 7 8 9 10 6 C 0.000000 7 H 2.162399 0.000000 8 H 2.866309 2.549901 0.000000 9 H 2.200136 3.893885 2.998848 0.000000 10 H 1.084427 2.491817 3.864318 3.065145 0.000000 11 H 1.086297 2.446749 2.734951 2.469775 1.752401 12 H 2.161018 1.755626 3.073815 3.392451 2.443280 13 H 4.468484 4.097160 2.420774 3.902073 5.406910 14 H 3.885348 3.487438 3.043633 3.792980 4.573732 15 H 2.765955 4.476836 5.209572 3.040753 2.484307 16 H 3.485554 5.338115 5.188532 2.410219 3.721609 11 12 13 14 15 11 H 0.000000 12 H 3.047410 0.000000 13 H 4.777845 3.688432 0.000000 14 H 4.568000 2.418655 1.825461 0.000000 15 H 3.631994 3.401213 5.917058 4.818593 0.000000 16 H 4.163217 4.214135 5.512726 4.770517 1.825172 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): 6.0745334 2.1459135 1.7890915 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1826315923 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.691317753 A.U. after 10 cycles Convg = 0.7626D-08 -V/T = 2.0018 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=4652799. 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= 1.67D+01 1.85D+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= 3.81D-01 9.66D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-03 1.28D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 9.00D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 4.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.72D-10 2.71D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 1.33D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.24D-15 7.06D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143532 -0.000333102 -0.000371480 2 6 0.000789455 0.000704471 -0.000214169 3 6 0.000241220 0.000177167 0.000610359 4 6 -0.000895892 0.000810762 -0.000236812 5 6 -0.000100062 -0.000824798 -0.000431476 6 6 0.000172385 -0.000441924 0.000617193 7 1 -0.000106447 -0.000128105 -0.000105914 8 1 0.000115180 0.000074302 -0.000358035 9 1 -0.000034717 -0.000066147 -0.000336249 10 1 0.000053220 -0.000041863 0.000207305 11 1 0.000073185 -0.000180745 -0.000009488 12 1 -0.000035054 -0.000070991 0.000097875 13 1 0.000022023 0.000120475 -0.000024213 14 1 -0.000033736 0.000014217 0.000394548 15 1 -0.000036717 0.000079226 0.000289943 16 1 -0.000080511 0.000107055 -0.000129387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895892 RMS 0.000341583 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: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 18.87934 # 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 0.673533 0.923865 -0.503103 2 6 0 1.586225 0.126928 0.396996 3 6 0 2.163843 -1.005912 0.056590 4 6 0 -2.287483 -0.856121 -0.362648 5 6 0 -1.367909 -0.276342 0.379011 6 6 0 -0.755333 1.072404 0.089075 7 1 0 1.091049 1.915821 -0.655542 8 1 0 1.751116 0.538938 1.379022 9 1 0 -0.977322 -0.790771 1.238373 10 1 0 -1.372848 1.619096 -0.615051 11 1 0 -0.701258 1.656791 1.003219 12 1 0 0.600691 0.439684 -1.469841 13 1 0 2.804948 -1.541297 0.731035 14 1 0 2.018114 -1.445182 -0.913347 15 1 0 -2.698129 -0.380814 -1.235434 16 1 0 -2.669661 -1.831541 -0.128271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509401 0.000000 3 C 2.501663 1.316376 0.000000 4 C 3.457700 4.068053 4.473533 0.000000 5 C 2.527074 2.981586 3.620704 1.315986 0.000000 6 C 1.553832 2.543940 3.583579 2.504146 1.509446 7 H 1.086984 2.133817 3.192890 4.379946 3.452876 8 H 2.202668 1.077645 2.075026 4.614097 3.375354 9 H 2.949243 2.849888 3.363007 2.069798 1.075035 10 H 2.164151 3.465099 4.455328 2.650842 2.140296 11 H 2.167080 2.817900 4.024288 3.270540 2.138004 12 H 1.083661 2.134051 2.619768 3.353586 2.793982 13 H 3.484688 2.092807 1.073559 5.253424 4.374559 14 H 2.754739 2.091663 1.074696 4.380460 3.808087 15 H 3.688713 4.612842 5.069403 1.075314 2.094477 16 H 4.348529 4.714241 4.906994 1.073517 2.090583 6 7 8 9 10 6 C 0.000000 7 H 2.162159 0.000000 8 H 2.868943 2.543806 0.000000 9 H 2.200361 3.897527 3.038467 0.000000 10 H 1.084430 2.482030 3.860339 3.065792 0.000000 11 H 1.086321 2.455799 2.721205 2.474282 1.752499 12 H 2.160869 1.755709 3.073980 3.367280 2.452862 13 H 4.463087 4.100209 2.420295 3.889247 5.408697 14 H 3.877511 3.496035 3.043514 3.745769 4.580109 15 H 2.764168 4.468633 5.241861 3.041211 2.478081 16 H 3.484937 5.335136 5.237783 2.411416 3.718276 11 12 13 14 15 11 H 0.000000 12 H 3.048352 0.000000 13 H 4.753454 3.691462 0.000000 14 H 4.548675 2.423117 1.825469 0.000000 15 H 3.626417 3.407401 5.957984 4.845572 0.000000 16 H 4.162132 4.201605 5.549233 4.768737 1.825166 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): 6.1308375 2.1314967 1.7817393 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1069917231 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.691548856 A.U. after 10 cycles Convg = 0.7240D-08 -V/T = 2.0018 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=4652799. 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= 1.67D+01 1.86D+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= 3.81D-01 9.28D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-03 1.28D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 9.09D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.49D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-10 2.68D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.39D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-15 7.09D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.25 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 -0.000076037 -0.000258831 -0.000275910 2 6 0.000693754 0.000599261 -0.000169356 3 6 0.000238341 0.000181096 0.000529288 4 6 -0.000833573 0.000761893 -0.000122050 5 6 -0.000117925 -0.000786595 -0.000457034 6 6 0.000151985 -0.000424031 0.000480939 7 1 -0.000087714 -0.000104332 -0.000079016 8 1 0.000090638 0.000047924 -0.000319902 9 1 -0.000052720 -0.000035739 -0.000353187 10 1 0.000048835 -0.000046170 0.000172114 11 1 0.000055857 -0.000158644 -0.000016398 12 1 -0.000017702 -0.000056502 0.000074967 13 1 0.000016606 0.000102780 -0.000025667 14 1 -0.000016922 0.000030423 0.000352391 15 1 -0.000014913 0.000046804 0.000316934 16 1 -0.000078512 0.000100661 -0.000108111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833573 RMS 0.000308211 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: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 19.16986 # 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 0.671914 0.918740 -0.507692 2 6 0 1.597312 0.137532 0.393064 3 6 0 2.168664 -1.002631 0.066794 4 6 0 -2.304623 -0.845429 -0.364683 5 6 0 -1.367199 -0.287094 0.371261 6 6 0 -0.752238 1.063550 0.096333 7 1 0 1.081487 1.911906 -0.672940 8 1 0 1.776701 0.568133 1.364459 9 1 0 -0.963318 -0.821129 1.212343 10 1 0 -1.373228 1.621411 -0.595878 11 1 0 -0.689761 1.635427 1.017866 12 1 0 0.593484 0.425142 -1.469168 13 1 0 2.818663 -1.525469 0.742557 14 1 0 2.008856 -1.460609 -0.892162 15 1 0 -2.728354 -0.349317 -1.219504 16 1 0 -2.689204 -1.822951 -0.143360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509308 0.000000 3 C 2.502391 1.316384 0.000000 4 C 3.463022 4.094569 4.496797 0.000000 5 C 2.526771 2.994847 3.620362 1.316099 0.000000 6 C 1.553713 2.542822 3.577938 2.503325 1.509305 7 H 1.086938 2.133270 3.197450 4.377632 3.452827 8 H 2.201915 1.077592 2.074818 4.652451 3.406165 9 H 2.942728 2.854308 3.339841 2.070435 1.075050 10 H 2.164285 3.464681 4.457548 2.646932 2.139576 11 H 2.166823 2.804419 4.004307 3.267089 2.138482 12 H 1.083617 2.135017 2.622766 3.351606 2.781858 13 H 3.485085 2.092705 1.073552 5.285499 4.380967 14 H 2.756182 2.091705 1.074653 4.388939 3.790927 15 H 3.698170 4.642067 5.105112 1.075358 2.094552 16 H 4.352783 4.743993 4.931123 1.073515 2.090787 6 7 8 9 10 6 C 0.000000 7 H 2.161951 0.000000 8 H 2.872127 2.537724 0.000000 9 H 2.200466 3.899358 3.075856 0.000000 10 H 1.084433 2.473045 3.856731 3.066544 0.000000 11 H 1.086356 2.464261 2.709737 2.479379 1.752567 12 H 2.160862 1.755732 3.074067 3.341754 2.462043 13 H 4.457797 4.103286 2.419838 3.875587 5.409826 14 H 3.869385 3.504559 3.043358 3.697525 4.585317 15 H 2.762726 4.463938 5.273907 3.041684 2.471648 16 H 3.484419 5.333640 5.285368 2.412522 3.714861 11 12 13 14 15 11 H 0.000000 12 H 3.049072 0.000000 13 H 4.730337 3.694324 0.000000 14 H 4.529479 2.427400 1.825459 0.000000 15 H 3.619515 3.420048 6.000201 4.876811 0.000000 16 H 4.160119 4.193772 5.586586 4.771139 1.825162 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): 6.1911022 2.1163031 1.7735066 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0197638325 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.691751745 A.U. after 10 cycles Convg = 0.6634D-08 -V/T = 2.0018 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=4652799. 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= 1.67D+01 1.81D+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= 3.80D-01 9.07D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-03 1.33D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 9.15D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.50D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-10 2.65D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.43D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-15 7.22D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.28 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 -0.000023225 -0.000199117 -0.000200709 2 6 0.000593237 0.000499132 -0.000127192 3 6 0.000239927 0.000182207 0.000455667 4 6 -0.000754101 0.000718682 -0.000020598 5 6 -0.000140365 -0.000747908 -0.000476433 6 6 0.000132757 -0.000396644 0.000363655 7 1 -0.000070102 -0.000083345 -0.000057686 8 1 0.000068480 0.000029167 -0.000272150 9 1 -0.000074614 -0.000003065 -0.000371786 10 1 0.000043980 -0.000047968 0.000141458 11 1 0.000041779 -0.000138196 -0.000021890 12 1 -0.000005135 -0.000044664 0.000054595 13 1 0.000013099 0.000086766 -0.000023545 14 1 -0.000002335 0.000038816 0.000301045 15 1 0.000012139 0.000012683 0.000345036 16 1 -0.000075522 0.000093453 -0.000089465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000754101 RMS 0.000278625 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: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 19.46036 # 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 0.671105 0.914148 -0.511654 2 6 0 1.607995 0.147545 0.389650 3 6 0 2.174216 -0.998910 0.076731 4 6 0 -2.322988 -0.834583 -0.365265 5 6 0 -1.366351 -0.298099 0.362365 6 6 0 -0.749196 1.054326 0.102316 7 1 0 1.072704 1.908670 -0.687630 8 1 0 1.799990 0.594940 1.350917 9 1 0 -0.948136 -0.851821 1.183512 10 1 0 -1.373087 1.622575 -0.578748 11 1 0 -0.679768 1.613999 1.030873 12 1 0 0.588785 0.412543 -1.468610 13 1 0 2.832206 -1.510126 0.753638 14 1 0 2.002224 -1.473774 -0.871791 15 1 0 -2.761012 -0.317645 -1.200365 16 1 0 -2.709916 -1.813933 -0.156472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509235 0.000000 3 C 2.503064 1.316390 0.000000 4 C 3.470459 4.121541 4.521860 0.000000 5 C 2.526793 3.007670 3.620544 1.316212 0.000000 6 C 1.553661 2.541881 3.572502 2.502685 1.509159 7 H 1.086887 2.132751 3.201812 4.377223 3.452725 8 H 2.201237 1.077525 2.074597 4.689112 3.435182 9 H 2.934992 2.857054 3.315974 2.071045 1.075079 10 H 2.164508 3.464153 4.459282 2.643011 2.138861 11 H 2.166573 2.792044 3.985336 3.262657 2.138789 12 H 1.083582 2.135917 2.625618 3.354269 2.771289 13 H 3.485459 2.092618 1.073543 5.318301 4.387480 14 H 2.757489 2.091727 1.074603 4.401431 3.775268 15 H 3.710939 4.672556 5.143110 1.075398 2.094657 16 H 4.358886 4.773888 4.957156 1.073515 2.090959 6 7 8 9 10 6 C 0.000000 7 H 2.161767 0.000000 8 H 2.875480 2.531898 0.000000 9 H 2.200445 3.899394 3.110199 0.000000 10 H 1.084434 2.464873 3.853318 3.067373 0.000000 11 H 1.086403 2.472092 2.700020 2.485073 1.752611 12 H 2.160992 1.755706 3.074089 3.315795 2.470825 13 H 4.452759 4.106247 2.419404 3.861236 5.410504 14 H 3.861409 3.512670 3.043174 3.649071 4.589768 15 H 2.761646 4.462819 5.305148 3.042160 2.465197 16 H 3.484007 5.333677 5.330492 2.413522 3.711470 11 12 13 14 15 11 H 0.000000 12 H 3.049613 0.000000 13 H 4.708606 3.697023 0.000000 14 H 4.510826 2.431500 1.825434 0.000000 15 H 3.611268 3.438935 6.043528 4.912537 0.000000 16 H 4.157163 4.190505 5.624563 4.778248 1.825158 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): 6.2553636 2.1004119 1.7644654 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9223639949 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.691929095 A.U. after 10 cycles Convg = 0.5790D-08 -V/T = 2.0018 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=4652799. 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= 1.67D+01 1.80D+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= 3.79D-01 9.00D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-03 1.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-05 9.18D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.49D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-10 2.62D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 1.38D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-15 7.46D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.32 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 0.000015241 -0.000154166 -0.000143475 2 6 0.000492748 0.000406779 -0.000089189 3 6 0.000245621 0.000179944 0.000388976 4 6 -0.000659893 0.000680419 0.000065270 5 6 -0.000169466 -0.000708004 -0.000487701 6 6 0.000114868 -0.000362290 0.000265473 7 1 -0.000054286 -0.000065572 -0.000041328 8 1 0.000049684 0.000018040 -0.000218447 9 1 -0.000100183 0.000031164 -0.000389286 10 1 0.000039029 -0.000047730 0.000115239 11 1 0.000030564 -0.000119496 -0.000026226 12 1 0.000003331 -0.000035101 0.000037696 13 1 0.000011300 0.000072951 -0.000019084 14 1 0.000009382 0.000039727 0.000244056 15 1 0.000043898 -0.000022538 0.000371510 16 1 -0.000071838 0.000085873 -0.000073485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708004 RMS 0.000253039 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: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 19.75085 # 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 0.671052 0.909990 -0.515043 2 6 0 1.618074 0.156803 0.386895 3 6 0 2.180672 -0.994723 0.086282 4 6 0 -2.342410 -0.823615 -0.364339 5 6 0 -1.365441 -0.309213 0.352336 6 6 0 -0.746242 1.044859 0.106994 7 1 0 1.064855 1.905979 -0.699792 8 1 0 1.820363 0.618997 1.338923 9 1 0 -0.932052 -0.882564 1.151913 10 1 0 -1.372473 1.622781 -0.563705 11 1 0 -0.671220 1.592665 1.042238 12 1 0 0.586431 0.401685 -1.468226 13 1 0 2.845643 -1.495278 0.764315 14 1 0 1.998818 -1.484452 -0.852738 15 1 0 -2.795731 -0.285972 -1.177969 16 1 0 -2.731624 -1.804537 -0.167512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509183 0.000000 3 C 2.503693 1.316396 0.000000 4 C 3.479806 4.148615 4.548693 0.000000 5 C 2.527075 3.019889 3.621551 1.316321 0.000000 6 C 1.553654 2.541059 3.567514 2.502219 1.509010 7 H 1.086833 2.132265 3.205781 4.378660 3.452591 8 H 2.200632 1.077451 2.074374 4.723443 3.461831 9 H 2.926078 2.858090 3.291991 2.071619 1.075118 10 H 2.164817 3.463539 4.460791 2.639199 2.138173 11 H 2.166301 2.780655 3.967584 3.257260 2.138936 12 H 1.083556 2.136757 2.628319 3.361255 2.762178 13 H 3.485817 2.092545 1.073532 5.351718 4.394282 14 H 2.758687 2.091739 1.074552 4.418314 3.761866 15 H 3.726712 4.703884 5.183170 1.075432 2.094780 16 H 4.366651 4.803550 4.985064 1.073516 2.091098 6 7 8 9 10 6 C 0.000000 7 H 2.161597 0.000000 8 H 2.878623 2.526553 0.000000 9 H 2.200305 3.897745 3.140931 0.000000 10 H 1.084433 2.457497 3.849906 3.068235 0.000000 11 H 1.086463 2.479272 2.691475 2.491349 1.752631 12 H 2.161251 1.755642 3.074069 3.289409 2.479221 13 H 4.448147 4.108937 2.418995 3.846639 5.410955 14 H 3.854070 3.520043 3.042979 3.601513 4.593914 15 H 2.760914 4.465134 5.334983 3.042626 2.458927 16 H 3.483698 5.335213 5.372471 2.414410 3.708203 11 12 13 14 15 11 H 0.000000 12 H 3.050008 0.000000 13 H 4.688386 3.699561 0.000000 14 H 4.493182 2.435401 1.825401 0.000000 15 H 3.601686 3.463545 6.087692 4.952761 0.000000 16 H 4.153281 4.191511 5.663025 4.790519 1.825150 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): 6.3235798 2.0838839 1.7546992 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8158608649 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.692083434 A.U. after 10 cycles Convg = 0.4769D-08 -V/T = 2.0018 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=4652799. 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= 1.67D+01 1.88D+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= 3.78D-01 9.05D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-03 1.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-05 9.16D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-10 2.60D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 1.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-15 7.75D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.36 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 0.000040783 -0.000122581 -0.000101068 2 6 0.000396814 0.000323689 -0.000056202 3 6 0.000253417 0.000174200 0.000328264 4 6 -0.000554372 0.000644971 0.000134029 5 6 -0.000205089 -0.000665667 -0.000489235 6 6 0.000098223 -0.000323247 0.000185503 7 1 -0.000040682 -0.000051125 -0.000029154 8 1 0.000034527 0.000013176 -0.000163670 9 1 -0.000128040 0.000065436 -0.000402182 10 1 0.000034265 -0.000045908 0.000093132 11 1 0.000021717 -0.000102493 -0.000029531 12 1 0.000008530 -0.000027422 0.000024729 13 1 0.000010709 0.000061469 -0.000013682 14 1 0.000018063 0.000034869 0.000186226 15 1 0.000078706 -0.000057573 0.000392786 16 1 -0.000067572 0.000078206 -0.000059944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000665667 RMS 0.000231313 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: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 20.04133 # 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 0.671669 0.906133 -0.517911 2 6 0 1.627388 0.165165 0.384918 3 6 0 2.188208 -0.990053 0.095321 4 6 0 -2.362680 -0.812558 -0.361914 5 6 0 -1.364597 -0.320267 0.341251 6 6 0 -0.743419 1.035279 0.110369 7 1 0 1.058039 1.903650 -0.709669 8 1 0 1.837336 0.640047 1.328929 9 1 0 -0.915514 -0.913013 1.117752 10 1 0 -1.371426 1.622231 -0.550755 11 1 0 -0.664040 1.571596 1.051974 12 1 0 0.586193 0.392290 -1.468026 13 1 0 2.859106 -1.480891 0.774600 14 1 0 1.999150 -1.492510 -0.835464 15 1 0 -2.831969 -0.254501 -1.152447 16 1 0 -2.754163 -1.794794 -0.176453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509149 0.000000 3 C 2.504289 1.316402 0.000000 4 C 3.490775 4.175446 4.577243 0.000000 5 C 2.527568 3.031424 3.623744 1.316420 0.000000 6 C 1.553670 2.540315 3.563233 2.501912 1.508865 7 H 1.086782 2.131809 3.209176 4.381785 3.452450 8 H 2.200091 1.077380 2.074157 4.754908 3.485698 9 H 2.916134 2.857598 3.268699 2.072147 1.075164 10 H 2.165205 3.462861 4.462335 2.635611 2.137527 11 H 2.165987 2.770136 3.951272 3.250946 2.138937 12 H 1.083540 2.137539 2.630851 3.372091 2.754416 13 H 3.486165 2.092482 1.073521 5.385665 4.401649 14 H 2.759807 2.091752 1.074507 4.439837 3.751481 15 H 3.745022 4.735555 5.224954 1.075455 2.094908 16 H 4.375834 4.832656 5.014828 1.073518 2.091205 6 7 8 9 10 6 C 0.000000 7 H 2.161430 0.000000 8 H 2.881214 2.521880 0.000000 9 H 2.200063 3.894608 3.167771 0.000000 10 H 1.084431 2.450867 3.846303 3.069077 0.000000 11 H 1.086534 2.485800 2.683537 2.498169 1.752626 12 H 2.161628 1.755549 3.074036 3.262696 2.487250 13 H 4.444154 4.111207 2.418610 3.832492 5.411408 14 H 3.847857 3.526389 3.042792 3.556141 4.598201 15 H 2.760485 4.470551 5.362822 3.043065 2.453027 16 H 3.483486 5.338136 5.410776 2.415189 3.705148 11 12 13 14 15 11 H 0.000000 12 H 3.050286 0.000000 13 H 4.669815 3.701933 0.000000 14 H 4.477025 2.439068 1.825367 0.000000 15 H 3.590824 3.493102 6.132364 4.997285 0.000000 16 H 4.148521 4.196364 5.701914 4.808290 1.825136 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): 6.3956287 2.0667618 1.7442987 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7008892282 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.692216963 A.U. after 10 cycles Convg = 0.3800D-08 -V/T = 2.0018 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=4652799. 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= 1.67D+01 1.87D+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= 3.76D-01 9.15D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-03 1.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-05 9.10D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 4.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-10 2.55D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-12 1.44D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-15 7.81D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.41 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 0.000055386 -0.000101771 -0.000070253 2 6 0.000309148 0.000249945 -0.000028642 3 6 0.000259869 0.000165487 0.000272557 4 6 -0.000441504 0.000609473 0.000184908 5 6 -0.000244821 -0.000619651 -0.000479854 6 6 0.000082622 -0.000281369 0.000122213 7 1 -0.000029429 -0.000039794 -0.000020328 8 1 0.000022678 0.000012220 -0.000112837 9 1 -0.000155885 0.000097712 -0.000407142 10 1 0.000029862 -0.000042922 0.000074695 11 1 0.000014747 -0.000087033 -0.000031839 12 1 0.000011274 -0.000021256 0.000015634 13 1 0.000010677 0.000052107 -0.000008553 14 1 0.000023957 0.000026897 0.000132562 15 1 0.000114077 -0.000090637 0.000405371 16 1 -0.000062659 0.000070593 -0.000048492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619651 RMS 0.000212843 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: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 20.33180 # 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 0.672854 0.902424 -0.520309 2 6 0 1.635825 0.172522 0.383798 3 6 0 2.196981 -0.984890 0.103733 4 6 0 -2.383566 -0.801448 -0.358063 5 6 0 -1.363977 -0.331090 0.329242 6 6 0 -0.740767 1.025705 0.112485 7 1 0 1.052299 1.901480 -0.717546 8 1 0 1.850583 0.657940 1.321276 9 1 0 -0.899064 -0.942808 1.081397 10 1 0 -1.369978 1.621116 -0.539865 11 1 0 -0.658137 1.550965 1.060118 12 1 0 0.587802 0.384035 -1.467982 13 1 0 2.872762 -1.466897 0.784479 14 1 0 2.003603 -1.497898 -0.820344 15 1 0 -2.869086 -0.223448 -1.124098 16 1 0 -2.777373 -1.784724 -0.183333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509132 0.000000 3 C 2.504864 1.316410 0.000000 4 C 3.503028 4.201723 4.607421 0.000000 5 C 2.528235 3.042270 3.627496 1.316506 0.000000 6 C 1.553689 2.539629 3.559906 2.501739 1.508731 7 H 1.086736 2.131375 3.211842 4.386367 3.452321 8 H 2.199604 1.077319 2.073956 4.783097 3.506524 9 H 2.905386 2.855917 3.247013 2.072625 1.075211 10 H 2.165656 3.462142 4.464156 2.632343 2.136935 11 H 2.165616 2.760393 3.936614 3.243792 2.138813 12 H 1.083533 2.138265 2.633192 3.386195 2.747882 13 H 3.486510 2.092428 1.073511 5.420075 4.409904 14 H 2.760881 2.091776 1.074473 4.466095 3.744808 15 H 3.765300 4.767049 5.268054 1.075464 2.095027 16 H 4.386157 4.860942 5.046419 1.073520 2.091285 6 7 8 9 10 6 C 0.000000 7 H 2.161253 0.000000 8 H 2.882971 2.518024 0.000000 9 H 2.199748 3.890242 3.190689 0.000000 10 H 1.084427 2.444913 3.842339 3.069846 0.000000 11 H 1.086615 2.491694 2.675701 2.505474 1.752594 12 H 2.162108 1.755435 3.074020 3.235832 2.494929 13 H 4.440972 4.112922 2.418251 3.819620 5.412075 14 H 3.843216 3.531476 3.042630 3.514288 4.603040 15 H 2.760301 4.478600 5.388133 3.043464 2.447665 16 H 3.483358 5.342271 5.445037 2.415866 3.702380 11 12 13 14 15 11 H 0.000000 12 H 3.050471 0.000000 13 H 4.653033 3.704129 0.000000 14 H 4.462798 2.442458 1.825337 0.000000 15 H 3.578775 3.526664 6.177187 5.045749 0.000000 16 H 4.142963 4.204549 5.741227 4.831747 1.825112 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): 6.4713168 2.0490806 1.7333601 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5777605013 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.692331443 A.U. after 10 cycles Convg = 0.3110D-08 -V/T = 2.0018 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=4652799. 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= 1.66D+01 1.85D+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= 3.73D-01 9.27D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-03 1.33D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 8.98D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 4.55D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-10 2.51D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-12 1.45D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-15 8.07D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.46 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 0.000061185 -0.000088500 -0.000048114 2 6 0.000232463 0.000184509 -0.000006690 3 6 0.000260713 0.000154826 0.000221148 4 6 -0.000325288 0.000571116 0.000217881 5 6 -0.000284722 -0.000569185 -0.000458880 6 6 0.000067895 -0.000238074 0.000073763 7 1 -0.000020438 -0.000031103 -0.000014062 8 1 0.000013493 0.000012513 -0.000070071 9 1 -0.000181127 0.000125965 -0.000401961 10 1 0.000025894 -0.000039152 0.000059447 11 1 0.000009241 -0.000072911 -0.000033142 12 1 0.000012250 -0.000016274 0.000009923 13 1 0.000010582 0.000044417 -0.000004505 14 1 0.000027498 0.000018684 0.000087212 15 1 0.000147299 -0.000119904 0.000406836 16 1 -0.000056939 0.000063072 -0.000038786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571116 RMS 0.000196618 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: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 20.62228 # 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 0.674494 0.898711 -0.522282 2 6 0 1.643310 0.178795 0.383577 3 6 0 2.207116 -0.979233 0.111424 4 6 0 -2.404830 -0.790316 -0.352911 5 6 0 -1.363739 -0.341521 0.316484 6 6 0 -0.738325 1.016246 0.113412 7 1 0 1.047633 1.899262 -0.723718 8 1 0 1.859925 0.672612 1.316177 9 1 0 -0.883256 -0.971609 1.043331 10 1 0 -1.368163 1.619605 -0.530975 11 1 0 -0.653419 1.530943 1.066724 12 1 0 0.590966 0.376591 -1.468042 13 1 0 2.886782 -1.453212 0.793921 14 1 0 2.012416 -1.500629 -0.807643 15 1 0 -2.906419 -0.193018 -1.093352 16 1 0 -2.801096 -1.774341 -0.188240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509127 0.000000 3 C 2.505431 1.316424 0.000000 4 C 3.516210 4.227177 4.639109 0.000000 5 C 2.529051 3.052470 3.633143 1.316577 0.000000 6 C 1.553699 2.538996 3.557746 2.501671 1.508613 7 H 1.086698 2.130949 3.213657 4.392133 3.452224 8 H 2.199159 1.077274 2.073779 4.807717 3.524183 9 H 2.894102 2.853461 3.227833 2.073052 1.075258 10 H 2.166151 3.461403 4.466458 2.629468 2.136404 11 H 2.165181 2.751356 3.923804 3.235899 2.138583 12 H 1.083534 2.138936 2.635320 3.402937 2.742460 13 H 3.486854 2.092379 1.073502 5.454889 4.419359 14 H 2.761937 2.091820 1.074452 4.497042 3.742408 15 H 3.786942 4.797874 5.312048 1.075458 2.095125 16 H 4.397330 4.888195 5.079781 1.073521 2.091342 6 7 8 9 10 6 C 0.000000 7 H 2.161054 0.000000 8 H 2.883684 2.515087 0.000000 9 H 2.199391 3.884932 3.209821 0.000000 10 H 1.084423 2.439555 3.837880 3.070498 0.000000 11 H 1.086704 2.496982 2.667557 2.513193 1.752530 12 H 2.162676 1.755303 3.074046 3.209044 2.502271 13 H 4.438774 4.113974 2.417914 3.808849 5.413142 14 H 3.840518 3.535125 3.042506 3.477195 4.608765 15 H 2.760295 4.488741 5.410469 3.043814 2.442969 16 H 3.483301 5.347412 5.475031 2.416455 3.699950 11 12 13 14 15 11 H 0.000000 12 H 3.050583 0.000000 13 H 4.638170 3.706134 0.000000 14 H 4.450883 2.445527 1.825315 0.000000 15 H 3.565666 3.563221 6.221822 5.097687 0.000000 16 H 4.136707 4.215505 5.780979 4.860913 1.825076 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): 6.5503960 2.0308787 1.7219843 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4466537891 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.692428150 A.U. after 10 cycles Convg = 0.2616D-08 -V/T = 2.0018 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=4652799. 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= 1.66D+01 1.87D+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= 3.70D-01 9.38D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-03 1.31D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 8.81D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 4.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-10 2.48D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-12 1.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-15 8.30D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.51 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 0.000060204 -0.000079418 -0.000032262 2 6 0.000168507 0.000125826 0.000009548 3 6 0.000251636 0.000143388 0.000173698 4 6 -0.000209273 0.000527738 0.000233611 5 6 -0.000320406 -0.000514272 -0.000426226 6 6 0.000054002 -0.000194416 0.000038269 7 1 -0.000013465 -0.000024433 -0.000009675 8 1 0.000006347 0.000011742 -0.000038005 9 1 -0.000201520 0.000148654 -0.000386016 10 1 0.000022352 -0.000034919 0.000046908 11 1 0.000004890 -0.000059909 -0.000033423 12 1 0.000011972 -0.000012175 0.000006854 13 1 0.000009948 0.000037858 -0.000001898 14 1 0.000029051 0.000012648 0.000052837 15 1 0.000176022 -0.000143934 0.000396343 16 1 -0.000050267 0.000055621 -0.000030562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527738 RMS 0.000181491 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: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 20.91276 # 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 0.676480 0.894856 -0.523869 2 6 0 1.649805 0.183926 0.384260 3 6 0 2.218690 -0.973082 0.118324 4 6 0 -2.426240 -0.779195 -0.346619 5 6 0 -1.364026 -0.351422 0.303177 6 6 0 -0.736131 1.006995 0.113236 7 1 0 1.044014 1.896811 -0.728464 8 1 0 1.865304 0.684048 1.313722 9 1 0 -0.868591 -0.999123 1.004110 10 1 0 -1.366010 1.617833 -0.524015 11 1 0 -0.649802 1.511700 1.071854 12 1 0 0.595399 0.369656 -1.468145 13 1 0 2.901319 -1.439748 0.802888 14 1 0 2.025693 -1.500746 -0.797514 15 1 0 -2.943348 -0.163392 -1.060727 16 1 0 -2.825175 -1.763661 -0.191298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509132 0.000000 3 C 2.505996 1.316443 0.000000 4 C 3.529976 4.251579 4.672166 0.000000 5 C 2.529996 3.062083 3.640946 1.316633 0.000000 6 C 1.553688 2.538422 3.556923 2.501681 1.508518 7 H 1.086671 2.130519 3.214530 4.398803 3.452172 8 H 2.198746 1.077248 2.073630 4.828578 3.538641 9 H 2.882554 2.850638 3.211946 2.073428 1.075304 10 H 2.166670 3.460663 4.469398 2.627033 2.135935 11 H 2.164682 2.742983 3.913005 3.227382 2.138271 12 H 1.083544 2.139550 2.637215 3.421692 2.738044 13 H 3.487201 2.092333 1.073493 5.490044 4.430275 14 H 2.763000 2.091889 1.074446 4.532510 3.744685 15 H 3.809365 4.827595 5.356528 1.075437 2.095196 16 H 4.409070 4.914245 5.114827 1.073522 2.091382 6 7 8 9 10 6 C 0.000000 7 H 2.160820 0.000000 8 H 2.883215 2.513133 0.000000 9 H 2.199025 3.878956 3.225385 0.000000 10 H 1.084417 2.434716 3.832835 3.071002 0.000000 11 H 1.086797 2.501693 2.658809 2.521247 1.752432 12 H 2.163316 1.755160 3.074132 3.182588 2.509273 13 H 4.437704 4.114274 2.417600 3.800903 5.414755 14 H 3.840040 3.537211 3.042428 3.445919 4.615624 15 H 2.760399 4.500432 5.429485 3.044111 2.439020 16 H 3.483301 5.353338 5.500633 2.416969 3.697887 11 12 13 14 15 11 H 0.000000 12 H 3.050636 0.000000 13 H 4.625348 3.707938 0.000000 14 H 4.441581 2.448243 1.825302 0.000000 15 H 3.551646 3.601786 6.265962 5.152589 0.000000 16 H 4.129865 4.228677 5.821173 4.895666 1.825030 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): 6.6325876 2.0122053 1.7102737 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3077691031 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.692507889 A.U. after 10 cycles Convg = 0.2167D-08 -V/T = 2.0018 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=4652799. 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= 1.65D+01 1.91D+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= 3.66D-01 9.47D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-03 1.28D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 8.59D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 4.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-10 2.87D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-12 1.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-15 8.51D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.57 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 0.000054209 -0.000071491 -0.000020911 2 6 0.000118214 0.000072444 0.000019964 3 6 0.000228921 0.000132130 0.000130223 4 6 -0.000096260 0.000478088 0.000233349 5 6 -0.000347967 -0.000455693 -0.000382460 6 6 0.000041060 -0.000151187 0.000014000 7 1 -0.000008215 -0.000019154 -0.000006621 8 1 0.000000847 0.000008336 -0.000017750 9 1 -0.000215520 0.000164915 -0.000360109 10 1 0.000019164 -0.000030459 0.000036638 11 1 0.000001494 -0.000047837 -0.000032664 12 1 0.000010801 -0.000008684 0.000005637 13 1 0.000008480 0.000031918 -0.000000735 14 1 0.000028757 0.000010364 0.000030551 15 1 0.000198582 -0.000161871 0.000374536 16 1 -0.000042569 0.000048181 -0.000023648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478088 RMS 0.000166517 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: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 21.20324 # 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 0.678710 0.890744 -0.525100 2 6 0 1.655290 0.187872 0.385824 3 6 0 2.231746 -0.966440 0.124381 4 6 0 -2.447587 -0.768117 -0.339365 5 6 0 -1.364952 -0.360676 0.289539 6 6 0 -0.734215 0.998036 0.112045 7 1 0 1.041397 1.893972 -0.732019 8 1 0 1.866744 0.692247 1.313909 9 1 0 -0.855483 -1.025104 0.964335 10 1 0 -1.363548 1.615902 -0.518926 11 1 0 -0.647219 1.493406 1.075568 12 1 0 0.600837 0.362976 -1.468231 13 1 0 2.916495 -1.426432 0.811329 14 1 0 2.043439 -1.498290 -0.790020 15 1 0 -2.979332 -0.134731 -1.026796 16 1 0 -2.849457 -1.752707 -0.192641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509146 0.000000 3 C 2.506567 1.316468 0.000000 4 C 3.544016 4.274742 4.706437 0.000000 5 C 2.531056 3.071163 3.651091 1.316673 0.000000 6 C 1.553648 2.537924 3.557561 2.501741 1.508453 7 H 1.086657 2.130074 3.214391 4.406121 3.452178 8 H 2.198358 1.077241 2.073510 4.845557 3.549907 9 H 2.870999 2.847801 3.199992 2.073757 1.075348 10 H 2.167190 3.459947 4.473083 2.625058 2.135528 11 H 2.164123 2.735272 3.904361 3.218361 2.137896 12 H 1.083559 2.140106 2.638868 3.441889 2.734549 13 H 3.487554 2.092288 1.073486 5.525473 4.442848 14 H 2.764082 2.091987 1.074455 4.572260 3.751899 15 H 3.832044 4.855851 5.401137 1.075403 2.095236 16 H 4.421122 4.938949 5.151440 1.073520 2.091412 6 7 8 9 10 6 C 0.000000 7 H 2.160543 0.000000 8 H 2.881488 2.512203 0.000000 9 H 2.198681 3.872567 3.237594 0.000000 10 H 1.084410 2.430328 3.827168 3.071337 0.000000 11 H 1.086893 2.505843 2.649277 2.529553 1.752298 12 H 2.164010 1.755007 3.074287 3.156741 2.515913 13 H 4.437875 4.113757 2.417305 3.796353 5.417024 14 H 3.841969 3.537639 3.042398 3.421318 4.623770 15 H 2.760556 4.513179 5.444928 3.044355 2.435858 16 H 3.483341 5.359845 5.521779 2.417422 3.696203 11 12 13 14 15 11 H 0.000000 12 H 3.050645 0.000000 13 H 4.614686 3.709535 0.000000 14 H 4.435121 2.450588 1.825297 0.000000 15 H 3.536880 3.641454 6.309356 5.209951 0.000000 16 H 4.122555 4.243557 5.861793 4.935790 1.824974 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): 6.7176114 1.9931186 1.6983274 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1613872404 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.692571045 A.U. after 10 cycles Convg = 0.2203D-08 -V/T = 2.0018 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=4652799. 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= 1.65D+01 1.95D+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= 3.62D-01 9.48D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-03 1.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-05 8.34D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 5.06D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.65D-10 2.54D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-12 1.68D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-15 8.69D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.62 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 0.000044643 -0.000062239 -0.000012857 2 6 0.000081984 0.000023376 0.000024424 3 6 0.000189722 0.000121624 0.000091025 4 6 0.000011690 0.000421732 0.000218768 5 6 -0.000364381 -0.000394726 -0.000328781 6 6 0.000029306 -0.000109019 -0.000000501 7 1 -0.000004412 -0.000014730 -0.000004489 8 1 -0.000003101 0.000001529 -0.000009274 9 1 -0.000222248 0.000174408 -0.000325879 10 1 0.000016233 -0.000025920 0.000028270 11 1 -0.000001053 -0.000036556 -0.000030843 12 1 0.000008974 -0.000005552 0.000005583 13 1 0.000006035 0.000026187 -0.000000801 14 1 0.000026498 0.000012536 0.000020306 15 1 0.000213959 -0.000173313 0.000342981 16 1 -0.000033851 0.000040664 -0.000017932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421732 RMS 0.000151200 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: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29047 NET REACTION COORDINATE UP TO THIS POINT = 21.49370 # 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 0.681095 0.886275 -0.525997 2 6 0 1.659755 0.190579 0.388234 3 6 0 2.246307 -0.959297 0.129556 4 6 0 -2.468684 -0.757118 -0.331342 5 6 0 -1.366607 -0.369180 0.275804 6 6 0 -0.732609 0.989444 0.109922 7 1 0 1.039744 1.890611 -0.734571 8 1 0 1.864292 0.697168 1.316678 9 1 0 -0.844269 -1.049338 0.924656 10 1 0 -1.360806 1.613876 -0.515681 11 1 0 -0.645624 1.476254 1.077907 12 1 0 0.607047 0.356342 -1.468246 13 1 0 2.932415 -1.413196 0.819186 14 1 0 2.065620 -1.493263 -0.785174 15 1 0 -3.013907 -0.107185 -0.992185 16 1 0 -2.873793 -1.741506 -0.192398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509168 0.000000 3 C 2.507144 1.316500 0.000000 4 C 3.558052 4.296502 4.741776 0.000000 5 C 2.532219 3.079747 3.663710 1.316699 0.000000 6 C 1.553575 2.537528 3.559763 2.501828 1.508419 7 H 1.086657 2.129604 3.213174 4.413856 3.452251 8 H 2.197992 1.077254 2.073420 4.858559 3.557981 9 H 2.859672 2.845221 3.192483 2.074042 1.075389 10 H 2.167687 3.459281 4.477590 2.623544 2.135180 11 H 2.163508 2.728256 3.898017 3.208969 2.137478 12 H 1.083579 2.140605 2.640275 3.463013 2.731922 13 H 3.487912 2.092242 1.073480 5.561117 4.457222 14 H 2.765191 2.092113 1.074476 4.616035 3.764229 15 H 3.854521 4.882350 5.445571 1.075358 2.095241 16 H 4.433255 4.962172 5.189502 1.073518 2.091435 6 7 8 9 10 6 C 0.000000 7 H 2.160210 0.000000 8 H 2.878468 2.512331 0.000000 9 H 2.198383 3.865985 3.246578 0.000000 10 H 1.084402 2.426342 3.820884 3.071496 0.000000 11 H 1.086989 2.509429 2.638876 2.538023 1.752127 12 H 2.164742 1.754847 3.074513 3.131810 2.522145 13 H 4.439385 4.112360 2.417028 3.795637 5.420035 14 H 3.846442 3.536323 3.042418 3.404121 4.633285 15 H 2.760716 4.526548 5.456616 3.044546 2.433485 16 H 3.483411 5.366750 5.538402 2.417824 3.694893 11 12 13 14 15 11 H 0.000000 12 H 3.050619 0.000000 13 H 4.606324 3.710923 0.000000 14 H 4.431698 2.452562 1.825299 0.000000 15 H 3.521551 3.681412 6.351809 5.269313 0.000000 16 H 4.114899 4.259695 5.902808 4.981045 1.824911 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): 6.8052175 1.9736763 1.6862355 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0078346313 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687208. SCF Done: E(RHF) = -231.692617659 A.U. after 10 cycles Convg = 0.2441D-08 -V/T = 2.0018 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=4652799. 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= 1.64D+01 1.98D+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= 3.64D-01 9.36D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-03 1.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-05 8.08D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 5.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-10 2.63D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 1.76D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-15 8.83D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.68 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 0.000032622 -0.000049751 -0.000007401 2 6 0.000060099 -0.000021888 0.000022762 3 6 0.000131877 0.000112172 0.000056630 4 6 0.000112817 0.000358649 0.000191769 5 6 -0.000367276 -0.000332739 -0.000266963 6 6 0.000019081 -0.000068497 -0.000006389 7 1 -0.000001847 -0.000010746 -0.000002994 8 1 -0.000005324 -0.000008860 -0.000012014 9 1 -0.000221093 0.000176897 -0.000285062 10 1 0.000013457 -0.000021368 0.000021535 11 1 -0.000002783 -0.000026006 -0.000027905 12 1 0.000006649 -0.000002566 0.000006169 13 1 0.000002559 0.000020378 -0.000001778 14 1 0.000021936 0.000019287 0.000021545 15 1 0.000221385 -0.000177940 0.000303425 16 1 -0.000024161 0.000032978 -0.000013329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367276 RMS 0.000135577 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: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 21.78415 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001313 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.602802 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00114 0.29069 3 -0.00428 0.58130 4 -0.00892 0.87191 5 -0.01449 1.16251 6 -0.02052 1.45311 7 -0.02666 1.74371 8 -0.03265 2.03431 9 -0.03828 2.32491 10 -0.04341 2.61546 11 -0.04796 2.90592 12 -0.05188 3.19626 13 -0.05524 3.48652 14 -0.05813 3.77685 15 -0.06064 4.06731 16 -0.06283 4.35789 17 -0.06476 4.64852 18 -0.06646 4.93918 19 -0.06795 5.22986 20 -0.06925 5.52053 21 -0.07041 5.81120 22 -0.07142 6.10185 23 -0.07232 6.39248 24 -0.07313 6.68311 25 -0.07386 6.97373 26 -0.07452 7.26436 27 -0.07512 7.55500 28 -0.07568 7.84567 29 -0.07620 8.13635 30 -0.07668 8.42703 31 -0.07713 8.71773 32 -0.07754 9.00842 33 -0.07792 9.29911 34 -0.07826 9.58979 35 -0.07857 9.88047 36 -0.07886 10.17116 37 -0.07911 10.46184 38 -0.07933 10.75253 39 -0.07953 11.04322 40 -0.07970 11.33392 41 -0.07984 11.62461 42 -0.07996 11.91528 43 -0.08006 12.20564 44 -0.08014 12.49292 45 -0.08022 12.77721 46 -0.08036 13.06668 47 -0.08056 13.35716 48 -0.08082 13.64778 49 -0.08114 13.93843 50 -0.08152 14.22909 51 -0.08194 14.51976 52 -0.08240 14.81043 53 -0.08289 15.10110 54 -0.08340 15.39177 55 -0.08393 15.68244 56 -0.08445 15.97311 57 -0.08497 16.26378 58 -0.08548 16.55444 59 -0.08597 16.84510 60 -0.08643 17.13575 61 -0.08687 17.42639 62 -0.08727 17.71702 63 -0.08763 18.00763 64 -0.08796 18.29822 65 -0.08825 18.58879 66 -0.08852 18.87934 67 -0.08875 19.16986 68 -0.08895 19.46036 69 -0.08913 19.75085 70 -0.08928 20.04133 71 -0.08942 20.33180 72 -0.08953 20.62228 73 -0.08963 20.91276 74 -0.08971 21.20324 75 -0.08977 21.49370 76 -0.08982 21.78415 -------------------------------------------------------------------------- Total number of points: 75 Total number of gradient calculations: 76 Total number of Hessian calculations: 76 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681095 0.886275 -0.525997 2 6 0 1.659755 0.190579 0.388234 3 6 0 2.246307 -0.959297 0.129556 4 6 0 -2.468684 -0.757118 -0.331342 5 6 0 -1.366607 -0.369180 0.275804 6 6 0 -0.732609 0.989444 0.109922 7 1 0 1.039744 1.890611 -0.734571 8 1 0 1.864292 0.697168 1.316678 9 1 0 -0.844269 -1.049338 0.924656 10 1 0 -1.360806 1.613876 -0.515681 11 1 0 -0.645624 1.476254 1.077907 12 1 0 0.607047 0.356342 -1.468246 13 1 0 2.932415 -1.413196 0.819186 14 1 0 2.065620 -1.493263 -0.785174 15 1 0 -3.013907 -0.107185 -0.992185 16 1 0 -2.873793 -1.741506 -0.192398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509168 0.000000 3 C 2.507144 1.316500 0.000000 4 C 3.558052 4.296502 4.741776 0.000000 5 C 2.532219 3.079747 3.663710 1.316699 0.000000 6 C 1.553575 2.537528 3.559763 2.501828 1.508419 7 H 1.086657 2.129604 3.213174 4.413856 3.452251 8 H 2.197992 1.077254 2.073420 4.858559 3.557981 9 H 2.859672 2.845221 3.192483 2.074042 1.075389 10 H 2.167687 3.459281 4.477590 2.623544 2.135180 11 H 2.163508 2.728256 3.898017 3.208969 2.137478 12 H 1.083579 2.140605 2.640275 3.463013 2.731922 13 H 3.487912 2.092242 1.073480 5.561117 4.457222 14 H 2.765191 2.092113 1.074476 4.616035 3.764229 15 H 3.854521 4.882350 5.445571 1.075358 2.095241 16 H 4.433255 4.962172 5.189502 1.073518 2.091435 6 7 8 9 10 6 C 0.000000 7 H 2.160210 0.000000 8 H 2.878468 2.512331 0.000000 9 H 2.198383 3.865985 3.246578 0.000000 10 H 1.084402 2.426342 3.820884 3.071496 0.000000 11 H 1.086989 2.509429 2.638876 2.538023 1.752127 12 H 2.164742 1.754847 3.074513 3.131810 2.522145 13 H 4.439385 4.112360 2.417028 3.795637 5.420035 14 H 3.846442 3.536323 3.042418 3.404121 4.633285 15 H 2.760716 4.526548 5.456616 3.044546 2.433485 16 H 3.483411 5.366750 5.538402 2.417824 3.694893 11 12 13 14 15 11 H 0.000000 12 H 3.050619 0.000000 13 H 4.606324 3.710923 0.000000 14 H 4.431698 2.452562 1.825299 0.000000 15 H 3.521551 3.681412 6.351809 5.269313 0.000000 16 H 4.114899 4.259695 5.902808 4.981045 1.824911 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): 6.8052175 1.9736763 1.6862355 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17321 -11.16847 -11.16826 -11.16783 -11.15851 Alpha occ. eigenvalues -- -11.15425 -1.09976 -1.04956 -0.97671 -0.86567 Alpha occ. eigenvalues -- -0.76646 -0.74686 -0.65345 -0.63730 -0.59995 Alpha occ. eigenvalues -- -0.59636 -0.54879 -0.52209 -0.50760 -0.47381 Alpha occ. eigenvalues -- -0.46445 -0.36954 -0.35244 Alpha virt. eigenvalues -- 0.18485 0.19560 0.29143 0.30094 0.30558 Alpha virt. eigenvalues -- 0.31024 0.33358 0.36045 0.36350 0.37437 Alpha virt. eigenvalues -- 0.38097 0.38874 0.43632 0.50430 0.52541 Alpha virt. eigenvalues -- 0.59894 0.60608 0.86500 0.87543 0.94224 Alpha virt. eigenvalues -- 0.94846 0.96898 1.01330 1.02901 1.04108 Alpha virt. eigenvalues -- 1.09012 1.10106 1.11538 1.11936 1.14161 Alpha virt. eigenvalues -- 1.17350 1.19457 1.29445 1.31546 1.34776 Alpha virt. eigenvalues -- 1.34898 1.38392 1.39935 1.40440 1.43536 Alpha virt. eigenvalues -- 1.44718 1.53225 1.59809 1.64008 1.65531 Alpha virt. eigenvalues -- 1.74171 1.76924 2.00761 2.08854 2.33309 Alpha virt. eigenvalues -- 2.48603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455377 0.270539 -0.079328 0.000424 -0.091857 0.248771 2 C 0.270539 5.289680 0.541837 0.000187 -0.000711 -0.091286 3 C -0.079328 0.541837 5.195434 0.000061 0.000194 0.000496 4 C 0.000424 0.000187 0.000061 5.196479 0.543844 -0.080796 5 C -0.091857 -0.000711 0.000194 0.543844 5.290561 0.266575 6 C 0.248771 -0.091286 0.000496 -0.080796 0.266575 5.462429 7 H 0.386560 -0.048415 0.001171 -0.000026 0.004133 -0.044785 8 H -0.040475 0.397849 -0.041087 0.000001 0.000151 0.000124 9 H -0.001405 0.004087 0.001574 -0.039194 0.395366 -0.039355 10 H -0.037730 0.003548 -0.000049 0.001858 -0.050325 0.393762 11 H -0.048368 -0.001300 0.000175 0.000979 -0.047883 0.383997 12 H 0.388834 -0.048939 0.001800 0.001039 -0.000296 -0.041701 13 H 0.002585 -0.051583 0.395947 0.000000 0.000004 -0.000072 14 H -0.001817 -0.054322 0.399429 0.000007 0.000088 0.000002 15 H 0.000019 -0.000002 0.000000 0.399693 -0.054718 -0.001863 16 H -0.000070 0.000001 0.000001 0.396728 -0.051687 0.002662 7 8 9 10 11 12 1 C 0.386560 -0.040475 -0.001405 -0.037730 -0.048368 0.388834 2 C -0.048415 0.397849 0.004087 0.003548 -0.001300 -0.048939 3 C 0.001171 -0.041087 0.001574 -0.000049 0.000175 0.001800 4 C -0.000026 0.000001 -0.039194 0.001858 0.000979 0.001039 5 C 0.004133 0.000151 0.395366 -0.050325 -0.047883 -0.000296 6 C -0.044785 0.000124 -0.039355 0.393762 0.383997 -0.041701 7 H 0.504519 -0.000735 0.000011 -0.002083 -0.000529 -0.021915 8 H -0.000735 0.460516 0.000068 -0.000039 0.001852 0.002209 9 H 0.000011 0.000068 0.442224 0.002169 -0.000249 0.000296 10 H -0.002083 -0.000039 0.002169 0.491836 -0.023269 -0.000859 11 H -0.000529 0.001852 -0.000249 -0.023269 0.513951 0.003157 12 H -0.021915 0.002209 0.000296 -0.000859 0.003157 0.489727 13 H -0.000062 -0.002089 0.000034 0.000001 0.000001 0.000056 14 H 0.000054 0.002296 0.000040 -0.000001 0.000006 0.002255 15 H -0.000002 0.000000 0.002188 0.002381 0.000072 0.000058 16 H 0.000001 0.000000 -0.001951 0.000056 -0.000065 -0.000012 13 14 15 16 1 C 0.002585 -0.001817 0.000019 -0.000070 2 C -0.051583 -0.054322 -0.000002 0.000001 3 C 0.395947 0.399429 0.000000 0.000001 4 C 0.000000 0.000007 0.399693 0.396728 5 C 0.000004 0.000088 -0.054718 -0.051687 6 C -0.000072 0.000002 -0.001863 0.002662 7 H -0.000062 0.000054 -0.000002 0.000001 8 H -0.002089 0.002296 0.000000 0.000000 9 H 0.000034 0.000040 0.002188 -0.001951 10 H 0.000001 -0.000001 0.002381 0.000056 11 H 0.000001 0.000006 0.000072 -0.000065 12 H 0.000056 0.002255 0.000058 -0.000012 13 H 0.466657 -0.021378 0.000000 0.000000 14 H -0.021378 0.464658 0.000000 0.000000 15 H 0.000000 0.000000 0.472727 -0.021984 16 H 0.000000 0.000000 -0.021984 0.467827 Mulliken atomic charges: 1 1 C -0.452059 2 C -0.211172 3 C -0.417656 4 C -0.421283 5 C -0.203440 6 C -0.458961 7 H 0.222104 8 H 0.219360 9 H 0.234097 10 H 0.218741 11 H 0.217474 12 H 0.224291 13 H 0.209899 14 H 0.208684 15 H 0.201428 16 H 0.208494 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005665 2 C 0.008188 3 C 0.000927 4 C -0.011362 5 C 0.030657 6 C -0.022746 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.085349 2 C 0.019231 3 C -0.135848 4 C -0.130306 5 C 0.001519 6 C 0.098991 7 H -0.042693 8 H 0.013599 9 H 0.030260 10 H -0.034323 11 H -0.024866 12 H -0.016792 13 H 0.033834 14 H 0.039266 15 H 0.032027 16 H 0.030754 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.025863 2 C 0.032830 3 C -0.062747 4 C -0.067526 5 C 0.031779 6 C 0.039802 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): = 763.4695 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1470 Y= 0.2979 Z= 0.0356 Tot= 0.3341 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5405 YY= -37.4345 ZZ= -38.7329 XY= -0.5845 XZ= 2.2004 YZ= -0.0593 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6379 YY= 1.4681 ZZ= 0.1697 XY= -0.5845 XZ= 2.2004 YZ= -0.0593 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.1541 YYY= -0.8066 ZZZ= 1.2577 XYY= 0.3337 XXY= -5.4750 XXZ= -1.3844 XZZ= 2.9235 YZZ= 0.9479 YYZ= 0.4500 XYZ= 1.6325 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -759.7952 YYYY= -216.8340 ZZZZ= -96.9126 XXXY= -11.3161 XXXZ= 5.8377 YYYX= -1.3251 YYYZ= 4.3119 ZZZX= -21.8006 ZZZY= 7.4465 XXYY= -146.0565 XXZZ= -137.5475 YYZZ= -51.8752 XXYZ= -0.7416 YYXZ= -8.4065 ZZXY= -4.8265 N-N= 2.180078346313D+02 E-N=-9.742374939300D+02 KE= 2.312792217567D+02 Exact polarizability: 65.575 -3.660 60.127 12.030 2.293 44.337 Approx polarizability: 48.921 -3.131 52.214 10.315 3.192 40.605 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032622 -0.000049751 -0.000007401 2 6 0.000060099 -0.000021888 0.000022762 3 6 0.000131877 0.000112172 0.000056630 4 6 0.000112817 0.000358649 0.000191769 5 6 -0.000367276 -0.000332739 -0.000266963 6 6 0.000019081 -0.000068497 -0.000006389 7 1 -0.000001847 -0.000010746 -0.000002994 8 1 -0.000005324 -0.000008860 -0.000012014 9 1 -0.000221093 0.000176897 -0.000285062 10 1 0.000013457 -0.000021368 0.000021535 11 1 -0.000002783 -0.000026006 -0.000027905 12 1 0.000006649 -0.000002566 0.000006169 13 1 0.000002559 0.000020378 -0.000001778 14 1 0.000021936 0.000019287 0.000021545 15 1 0.000221385 -0.000177940 0.000303425 16 1 -0.000024161 0.000032978 -0.000013329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367276 RMS 0.000135577 This type of calculation cannot be archived. WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 0 hours 5 minutes 47.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 08 15:55:30 2013.