Entering Link 1 = C:\G09W\l1.exe PID= 4724. 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_FC_every_step.chk ----------------------------------------------------------------- # irc=(forward,maxpoints=50,recalc=1,calcfc) rhf/3-21g scrf=check ----------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,38=1,40=1,42=50,44=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=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,42=50,44=3,71=1/23(3); 2/29=1/2; 7/9=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=1,7=6,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/14=-1,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 7/9=1,25=1,44=-1/16; 99/5=20,9=1/99; ---------------------------------------------- Boat TS HF 3-21G IRC force constant every step ---------------------------------------------- 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 = 50 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 7.61D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 4.27D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.89D-05 1.49D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.61D-07 9.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.51D-09 7.43D-06. 7 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 6.56D-12 4.85D-07. Inverted reduced A of dimension 232 with in-core refinement. 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 -0.985734 2 C -0.350874 3 C -0.985435 4 C -0.985426 5 C -0.350874 6 C -0.985743 7 H 0.528774 8 H 0.443801 9 H 0.443801 10 H 0.410344 11 H 0.528767 12 H 0.410331 13 H 0.528714 14 H 0.410422 15 H 0.410409 16 H 0.528722 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046629 2 C 0.092927 3 C -0.046298 4 C -0.046295 5 C 0.092927 6 C -0.046632 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: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 59.551 -0.001 74.201 0.000 0.026 47.594 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000307310 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 1.091903 -1.203168 -0.185118 4 6 0 -1.091835 -1.203212 -0.185171 5 6 0 -1.389513 -0.006657 0.405839 6 6 0 -1.049269 1.209580 -0.188366 7 1 0 1.274946 2.123395 0.330194 8 1 0 1.567032 -0.002850 1.467468 9 1 0 -1.567034 -0.002995 1.467467 10 1 0 -1.110577 1.284157 -1.259613 11 1 0 -1.275036 2.123311 0.330312 12 1 0 1.110463 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 -1.081933 -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 2.098470 2.789222 3.225830 2.413169 1.395735 7 H 1.074664 2.134384 3.371212 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 2.411981 3.269581 3.491739 2.709572 2.125497 11 H 2.550684 3.412026 4.115037 3.371208 2.134379 12 H 1.075589 2.125491 2.709554 3.491640 3.269549 13 H 3.382487 2.122145 1.073573 2.594267 3.406095 14 H 2.707076 2.115068 1.074022 2.424673 3.238415 15 H 3.445129 3.238388 2.424687 1.074022 2.115062 16 H 4.098912 3.406131 2.594255 1.073573 2.122149 6 7 8 9 10 6 C 0.000000 7 H 2.550674 0.000000 8 H 3.325177 2.428914 0.000000 9 H 2.116648 3.727167 3.134065 0.000000 10 H 1.075589 2.987059 4.032734 3.049931 0.000000 11 H 1.074664 2.549982 3.727068 2.428902 1.805295 12 H 2.411991 1.805295 3.049930 4.032739 2.221040 13 H 4.098911 4.247911 2.422911 3.724931 4.456394 14 H 3.445224 3.757890 3.046360 4.007782 3.371984 15 H 2.707057 4.431639 4.007788 3.046358 2.561913 16 H 3.382492 4.955610 3.725024 2.422922 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 2.163974 0.000000 16 H 4.247911 4.456308 2.554168 2.968439 1.812367 16 16 H 0.000000 Symmetry turned 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 3.7568126 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 228.8126301729 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) = -231.603941167 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 7.51D-02 1.38D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 4.30D-03 2.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.81D-05 1.41D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.43D-07 9.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.41D-09 7.13D-06. 6 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 6.24D-12 4.68D-07. Inverted reduced A of dimension 231 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012981574 0.002289211 -0.001509771 2 6 0.000087261 -0.003667154 0.000432562 3 6 0.011920446 0.001229343 0.000378623 4 6 -0.011920586 0.001228775 0.000378117 5 6 -0.000087102 -0.003666812 0.000432262 6 6 0.012981638 0.002289853 -0.001510232 7 1 -0.000003281 -0.000137902 -0.000139168 8 1 0.000054383 -0.000133402 -0.000017195 9 1 -0.000054455 -0.000133439 -0.000017231 10 1 -0.000732423 0.000149006 0.000348054 11 1 0.000003224 -0.000137613 -0.000139657 12 1 0.000732501 0.000149615 0.000347987 13 1 0.000164911 0.000075306 0.000015777 14 1 -0.000627452 0.000195103 0.000491795 15 1 0.000627160 0.000194515 0.000491783 16 1 -0.000164652 0.000075594 0.000016293 ------------------------------------------------------------------- Cartesian Forces: Max 0.012981638 RMS 0.003735437 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 -0.012762 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 0.406317 6 6 0 -1.027177 1.213133 -0.190260 7 1 0 1.274173 2.122445 0.328200 8 1 0 1.568633 -0.005438 1.467543 9 1 0 -1.568636 -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 1.287511 -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 1.410721 0.000000 3 C 2.415421 1.355212 0.000000 4 C 3.225280 2.831255 2.223770 0.000000 5 C 2.774631 2.778787 2.831247 1.355211 0.000000 6 C 2.054286 2.774624 3.225306 2.415420 1.410722 7 H 1.075484 2.139739 3.366323 4.123017 3.414698 8 H 2.127614 1.076281 2.089124 3.367660 3.142639 9 H 3.312361 3.142641 3.367622 2.089123 1.076281 10 H 2.403951 3.284300 3.514398 2.710992 2.130042 11 H 2.528222 3.414663 4.123015 3.366321 2.139737 12 H 1.076543 2.130040 2.710980 3.514307 3.284271 13 H 3.388712 2.116231 1.073211 2.616520 3.404983 14 H 2.705667 2.109610 1.073368 2.430125 3.223402 15 H 3.422201 3.223382 2.430142 1.073368 2.109607 16 H 4.091909 3.405012 2.616504 1.073211 2.116233 6 7 8 9 10 6 C 0.000000 7 H 2.528212 0.000000 8 H 3.312319 2.431604 0.000000 9 H 2.127617 3.729366 3.137270 0.000000 10 H 1.076543 2.995449 4.045172 3.050864 0.000000 11 H 1.075484 2.548437 3.729271 2.431598 1.800410 12 H 2.403961 1.800411 3.050865 4.045180 2.248986 13 H 4.091912 4.247434 2.420371 3.727120 4.469039 14 H 3.422286 3.752766 3.043975 3.996476 3.372570 15 H 2.705655 4.419314 3.996487 3.043974 2.562490 16 H 3.388714 4.956472 3.727204 2.420376 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 3.372407 2.960814 2.137555 0.000000 16 H 4.247434 4.468959 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): 4.5316576 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 228.8007904688 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) = -231.607082276 A.U. after 11 cycles Convg = 0.3136D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 7.25D-02 1.30D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 4.31D-03 2.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.61D-05 1.25D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.20D-07 7.86D-05. 43 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.27D-09 6.42D-06. 5 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 6.12D-12 4.26D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023849797 0.003774371 -0.002399470 2 6 -0.000401059 -0.005745101 0.000981723 3 6 0.021505295 0.001798549 0.000620962 4 6 -0.021505429 0.001797278 0.000621129 5 6 0.000401359 -0.005744882 0.000981124 6 6 0.023849751 0.003775273 -0.002401219 7 1 -0.000228405 -0.000185864 -0.000199609 8 1 0.000232816 -0.000224241 -0.000006786 9 1 -0.000232910 -0.000224173 -0.000006841 10 1 -0.001112237 0.000271303 0.000367461 11 1 0.000228536 -0.000185807 -0.000199808 12 1 0.001112164 0.000271514 0.000367525 13 1 0.000406561 0.000011090 0.000064156 14 1 -0.001081241 0.000299855 0.000572657 15 1 0.001080955 0.000299681 0.000572629 16 1 -0.000406358 0.000011154 0.000064366 ------------------------------------------------------------------- Cartesian Forces: Max 0.023849797 RMS 0.006746862 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 = 0.29062 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 -0.018040 0.407190 3 6 0 1.131903 -1.199036 -0.183022 4 6 0 -1.131835 -1.199082 -0.183075 5 6 0 -1.388870 -0.018127 0.407189 6 6 0 -1.004615 1.216513 -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 -1.136414 1.290671 -1.259057 11 1 0 -1.271090 2.121234 0.326494 12 1 0 1.136301 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 -1.271464 -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 1.425217 0.000000 3 C 2.418961 1.345041 0.000000 4 C 3.224826 2.845564 2.263738 0.000000 5 C 2.759020 2.777740 2.845556 1.345040 0.000000 6 C 2.009162 2.759013 3.224852 2.418959 1.425218 7 H 1.076368 2.144121 3.362078 4.130157 3.414475 8 H 2.138981 1.076150 2.082712 3.384217 3.144638 9 H 3.300051 3.144640 3.384180 2.082712 1.076149 10 H 2.393177 3.296387 3.535782 2.712311 2.133790 11 H 2.503210 3.414439 4.130154 3.362075 2.144119 12 H 1.077527 2.133789 2.712300 3.535690 3.296357 13 H 3.395234 2.111216 1.072984 2.640799 3.406122 14 H 2.704357 2.104742 1.072806 2.436619 3.209828 15 H 3.400180 3.209811 2.436639 1.072807 2.104740 16 H 4.085988 3.406149 2.640782 1.072984 2.111217 6 7 8 9 10 6 C 0.000000 7 H 2.503201 0.000000 8 H 3.300009 2.434120 0.000000 9 H 2.138985 3.730317 3.143079 0.000000 10 H 1.077527 2.999873 4.056284 3.051253 0.000000 11 H 1.076368 2.542090 3.730223 2.434114 1.794978 12 H 2.393185 1.794979 3.051255 4.056291 2.272714 13 H 4.085992 4.246891 2.418391 3.732630 4.481335 14 H 3.400262 3.747554 3.041703 3.987149 3.372928 15 H 2.704344 4.406655 3.987161 3.041702 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 2.999924 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 2.114311 0.000000 16 H 4.246891 4.481254 2.572063 2.955801 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): 4.5273238 3.7579278 2.3780589 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 228.7829732727 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) = -231.611719514 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.91D-02 1.21D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 4.20D-03 2.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.35D-05 1.06D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.99D-07 6.83D-05. 43 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.15D-09 6.15D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.60D-12 3.47D-07. Inverted reduced A of dimension 227 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031837379 0.004510333 -0.002912784 2 6 -0.000929871 -0.006293314 0.001558993 3 6 0.027692343 0.001564582 0.000485822 4 6 -0.027692404 0.001563015 0.000485659 5 6 0.000930193 -0.006293107 0.001558234 6 6 0.031837268 0.004511613 -0.002914919 7 1 -0.000547499 -0.000211044 -0.000225079 8 1 0.000404707 -0.000217296 0.000003413 9 1 -0.000404827 -0.000217216 0.000003333 10 1 -0.001197170 0.000344641 0.000421334 11 1 0.000547685 -0.000210967 -0.000225227 12 1 0.001197042 0.000344802 0.000421336 13 1 0.000896765 -0.000033053 0.000031211 14 1 -0.001188013 0.000335094 0.000638632 15 1 0.001187697 0.000334953 0.000638652 16 1 -0.000896536 -0.000033035 0.000031388 ------------------------------------------------------------------- Cartesian Forces: Max 0.031837379 RMS 0.008803349 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 0.87192 # 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 0.981463 1.219606 -0.194106 2 6 0 1.388049 -0.022309 0.408307 3 6 0 1.151667 -1.197995 -0.182573 4 6 0 -1.151599 -1.198041 -0.182627 5 6 0 -1.388048 -0.022396 0.408305 6 6 0 -0.981531 1.219568 -0.194059 7 1 0 1.265314 2.120035 0.324786 8 1 0 1.575341 -0.008948 1.467806 9 1 0 -1.575346 -0.009092 1.467804 10 1 0 -1.145788 1.293632 -1.257451 11 1 0 -1.265402 2.119956 0.324892 12 1 0 1.145674 1.293619 -1.257509 13 1 0 1.295387 -2.126194 0.335878 14 1 0 1.047779 -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 1.438947 0.000000 3 C 2.423612 1.336882 0.000000 4 C 3.224144 2.860309 2.303266 0.000000 5 C 2.742271 2.776097 2.860301 1.336881 0.000000 6 C 1.962994 2.742264 3.224170 2.423611 1.438948 7 H 1.077308 2.147481 3.358519 4.136250 3.411351 8 H 2.150347 1.076009 2.077759 3.402069 3.147126 9 H 3.287692 3.147129 3.402034 2.077759 1.076009 10 H 2.379365 3.305568 3.555540 2.713617 2.136671 11 H 2.475559 3.411313 4.136247 3.358516 2.147480 12 H 1.078550 2.136670 2.713607 3.555448 3.305538 13 H 3.402030 2.107170 1.072847 2.667968 3.410577 14 H 2.703227 2.100436 1.072336 2.444638 3.198292 15 H 3.379424 3.198277 2.444659 1.072336 2.100433 16 H 4.081577 3.410603 2.667950 1.072847 2.107171 6 7 8 9 10 6 C 0.000000 7 H 2.475551 0.000000 8 H 3.287650 2.436223 0.000000 9 H 2.150351 3.729480 3.150687 0.000000 10 H 1.078549 2.999972 4.065500 3.051004 0.000000 11 H 1.077308 2.530716 3.729384 2.436217 1.789114 12 H 2.379372 1.789115 3.051007 4.065506 2.291462 13 H 4.081581 4.246349 2.417098 3.742256 4.493689 14 H 3.379503 3.742363 3.039580 3.980092 3.373302 15 H 2.703214 4.394085 3.980105 3.039579 2.564563 16 H 3.402032 4.958621 3.742333 2.417103 3.775775 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 2.590671 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): 4.5220578 3.7584546 2.3769602 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 228.7662277262 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) = -231.617291529 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.58D-02 1.10D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 4.02D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.07D-05 8.73D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.83D-07 6.36D-05. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.05D-09 5.47D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.20D-12 3.22D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036612230 0.004487701 -0.003052518 2 6 -0.001566387 -0.005623971 0.002033983 3 6 0.030955105 0.000910254 0.000110329 4 6 -0.030955094 0.000908543 0.000109996 5 6 0.001566657 -0.005623767 0.002033098 6 6 0.036612078 0.004489244 -0.003054791 7 1 -0.000967159 -0.000230835 -0.000212463 8 1 0.000564623 -0.000131845 0.000005383 9 1 -0.000564743 -0.000131764 0.000005292 10 1 -0.000993204 0.000366868 0.000499868 11 1 0.000967366 -0.000230739 -0.000212581 12 1 0.000993063 0.000366978 0.000499866 13 1 0.001527015 -0.000074507 -0.000036375 14 1 -0.001040857 0.000296252 0.000653578 15 1 0.001040547 0.000296120 0.000653565 16 1 -0.001526779 -0.000074532 -0.000036230 ------------------------------------------------------------------- Cartesian Forces: Max 0.036612230 RMS 0.009945419 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 1.16253 # 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 0.958084 1.222221 -0.195833 2 6 0 1.386886 -0.025567 0.409588 3 6 0 1.171235 -1.197516 -0.182456 4 6 0 -1.171168 -1.197564 -0.182510 5 6 0 -1.386885 -0.025653 0.409585 6 6 0 -0.958152 1.222183 -0.195787 7 1 0 1.256857 2.118664 0.323484 8 1 0 1.579918 -0.009431 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 1.308859 -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 -1.308754 -2.126997 0.335283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451682 0.000000 3 C 2.429144 1.330597 0.000000 4 C 3.223236 2.875378 2.342403 0.000000 5 C 2.724445 2.773771 2.875370 1.330596 0.000000 6 C 1.916236 2.724439 3.223262 2.429142 1.451683 7 H 1.078223 2.149895 3.355646 4.141100 3.405126 8 H 2.161390 1.075880 2.074175 3.421103 3.149950 9 H 3.275172 3.149953 3.421068 2.074175 1.075880 10 H 2.362430 3.311493 3.573330 2.714890 2.138714 11 H 2.445326 3.405088 4.141095 3.355644 2.149893 12 H 1.079526 2.138714 2.714880 3.573237 3.311461 13 H 3.409099 2.104106 1.072793 2.698600 3.418749 14 H 2.702473 2.096783 1.071971 2.454545 3.189068 15 H 3.360317 3.189055 2.454568 1.071971 2.096781 16 H 4.078958 3.418773 2.698580 1.072793 2.104107 6 7 8 9 10 6 C 0.000000 7 H 2.445320 0.000000 8 H 3.275131 2.437789 0.000000 9 H 2.161394 3.726443 3.159842 0.000000 10 H 1.079526 2.995316 4.072424 3.050118 0.000000 11 H 1.078224 2.513801 3.726346 2.437783 1.783068 12 H 2.362435 1.783069 3.050121 4.072429 2.304366 13 H 4.078964 4.245915 2.416562 3.756428 4.506185 14 H 3.360393 3.737472 3.037771 3.975578 3.373690 15 H 2.702461 4.381882 3.975592 3.037770 2.566073 16 H 3.409100 4.960659 3.756501 2.416567 3.778017 11 12 13 14 15 11 H 0.000000 12 H 2.995360 0.000000 13 H 4.960621 3.778010 0.000000 14 H 4.381945 2.566065 1.818209 0.000000 15 H 3.737467 3.373535 2.958830 2.081506 0.000000 16 H 4.245915 4.506101 2.617613 2.958758 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): 4.5164337 3.7587425 2.3756819 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 228.7561097176 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) = -231.623324725 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.27D-02 9.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.81D-03 1.99D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.87D-05 8.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.70D-07 5.91D-05. 43 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.01D-09 4.70D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.02D-12 3.07D-07. Inverted reduced A of dimension 227 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038492864 0.003886673 -0.002872974 2 6 -0.002234001 -0.004361902 0.002284887 3 6 0.032084338 0.000244392 -0.000299042 4 6 -0.032084263 0.000242621 -0.000299493 5 6 0.002234177 -0.004361680 0.002283921 6 6 0.038492696 0.003888373 -0.002875239 7 1 -0.001385554 -0.000235641 -0.000171017 8 1 0.000683809 0.000001830 -0.000006228 9 1 -0.000683915 0.000001909 -0.000006324 10 1 -0.000624578 0.000355642 0.000557029 11 1 0.001385758 -0.000235537 -0.000171117 12 1 0.000624451 0.000355695 0.000557026 13 1 0.002197490 -0.000094421 -0.000118524 14 1 -0.000746878 0.000203333 0.000627766 15 1 0.000746593 0.000203199 0.000627738 16 1 -0.002197259 -0.000094484 -0.000118408 ------------------------------------------------------------------- Cartesian Forces: Max 0.038492864 RMS 0.010354140 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 = 1.45313 # 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 0.934714 1.224312 -0.197371 2 6 0 1.385352 -0.027902 0.410943 3 6 0 1.190692 -1.197438 -0.182609 4 6 0 -1.190624 -1.197487 -0.182663 5 6 0 -1.385351 -0.027988 0.410939 6 6 0 -0.934782 1.224275 -0.197327 7 1 0 1.245770 2.117239 0.322536 8 1 0 1.585116 -0.008887 1.467836 9 1 0 -1.585123 -0.009030 1.467831 10 1 0 -1.155673 1.298909 -1.252275 11 1 0 -1.245855 2.117161 0.322641 12 1 0 1.155556 1.298897 -1.252333 13 1 0 1.326849 -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 -1.326743 -2.127676 0.334187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463270 0.000000 3 C 2.435286 1.325900 0.000000 4 C 3.222171 2.890666 2.381315 0.000000 5 C 2.705734 2.770703 2.890659 1.325900 0.000000 6 C 1.869496 2.705728 3.222197 2.435283 1.463272 7 H 1.079063 2.151494 3.353400 4.144713 3.395970 8 H 2.171801 1.075774 2.071760 3.441170 3.152946 9 H 3.262455 3.152950 3.441135 2.071761 1.075774 10 H 2.342670 3.314140 3.589061 2.716116 2.140021 11 H 2.412980 3.395930 4.144708 3.353398 2.151493 12 H 1.080406 2.140020 2.716106 3.588968 3.314107 13 H 3.416388 2.101906 1.072806 2.733131 3.430779 14 H 2.702262 2.093789 1.071715 2.466580 3.182221 15 H 3.343150 3.182211 2.466605 1.071715 2.093787 16 H 4.078304 3.430802 2.733111 1.072806 2.101907 6 7 8 9 10 6 C 0.000000 7 H 2.412975 0.000000 8 H 3.262414 2.438705 0.000000 9 H 2.171805 3.721112 3.170239 0.000000 10 H 1.080406 2.986070 4.076918 3.048624 0.000000 11 H 1.079063 2.491624 3.721015 2.438699 1.777084 12 H 2.342674 1.777085 3.048629 4.076922 2.311229 13 H 4.078311 4.245624 2.416723 3.775289 4.518963 14 H 3.343224 3.733128 3.036355 3.973665 3.374184 15 H 2.702250 4.370366 3.973681 3.036354 2.567952 16 H 3.416389 4.963593 3.775360 2.416727 3.779895 11 12 13 14 15 11 H 0.000000 12 H 2.986113 0.000000 13 H 4.963556 3.779888 0.000000 14 H 4.370426 2.567942 1.818675 0.000000 15 H 3.733124 3.374030 2.967764 2.072597 0.000000 16 H 4.245623 4.518878 2.653591 2.967690 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): 4.5111188 3.7582969 2.3741822 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 228.7574505494 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) = -231.629464027 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.01D-02 9.02D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.60D-03 1.98D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.79D-05 8.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.61D-07 5.55D-05. 43 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.79D-10 4.18D-06. 5 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.85D-12 2.92D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037952169 0.002953410 -0.002481594 2 6 -0.002841665 -0.002993324 0.002298158 3 6 0.031829782 -0.000204201 -0.000625660 4 6 -0.031829666 -0.000205977 -0.000626175 5 6 0.002841743 -0.002993072 0.002297130 6 6 0.037952008 0.002955169 -0.002483728 7 1 -0.001705900 -0.000231742 -0.000115623 8 1 0.000753039 0.000150814 -0.000030879 9 1 -0.000753126 0.000150887 -0.000030976 10 1 -0.000219667 0.000324648 0.000577237 11 1 0.001706084 -0.000231636 -0.000115702 12 1 0.000219567 0.000324643 0.000577237 13 1 0.002820874 -0.000080025 -0.000195923 14 1 -0.000401060 0.000080337 0.000576186 15 1 0.000400811 0.000080196 0.000576143 16 1 -0.002820656 -0.000080126 -0.000195831 ------------------------------------------------------------------- Cartesian Forces: Max 0.037952169 RMS 0.010213731 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= -0.0018138051 Current lowest Hessian eigenvalue = 0.0005958651 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 = 1.74373 # 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 0.911708 1.225829 -0.198686 2 6 0 1.383443 -0.029446 0.412292 3 6 0 1.210203 -1.197585 -0.182966 4 6 0 -1.210136 -1.197635 -0.183021 5 6 0 -1.383441 -0.029533 0.412288 6 6 0 -0.911776 1.225793 -0.198643 7 1 0 1.232542 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 -1.232625 2.115670 0.322068 12 1 0 1.156193 1.301198 -1.249141 13 1 0 1.349583 -2.128045 0.332653 14 1 0 1.034370 -1.266145 -1.237778 15 1 0 -1.034279 -1.266134 -1.237832 16 1 0 -1.349476 -2.128128 0.332551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473616 0.000000 3 C 2.441779 1.322457 0.000000 4 C 3.221125 2.906151 2.420339 0.000000 5 C 2.686435 2.766884 2.906143 1.322456 0.000000 6 C 1.823484 2.686429 3.221150 2.441776 1.473618 7 H 1.079798 2.152390 3.351659 4.147310 3.384339 8 H 2.181316 1.075693 2.070264 3.462177 3.155983 9 H 3.249597 3.155987 3.462143 2.070264 1.075693 10 H 2.320714 3.313783 3.602911 2.717281 2.140706 11 H 2.379321 3.384298 4.147304 3.351658 2.152389 12 H 1.081161 2.140705 2.717271 3.602817 3.313749 13 H 3.423818 2.100382 1.072868 2.771956 3.446668 14 H 2.702719 2.091412 1.071562 2.480930 3.177694 15 H 3.328148 3.177685 2.480956 1.071562 2.091409 16 H 4.079729 3.446689 2.771935 1.072868 2.100384 6 7 8 9 10 6 C 0.000000 7 H 2.379317 0.000000 8 H 3.249557 2.438850 0.000000 9 H 2.181320 3.713693 3.181603 0.000000 10 H 1.081161 2.972923 4.079090 3.046556 0.000000 11 H 1.079798 2.465167 3.713596 2.438844 1.771352 12 H 2.320717 1.771353 3.046561 4.079093 2.312503 13 H 4.079737 4.245419 2.417419 3.798816 4.532238 14 H 3.328219 3.729511 3.035345 3.974276 3.374984 15 H 2.702706 4.359880 3.974293 3.035344 2.570267 16 H 3.423819 4.967635 3.798884 2.417424 3.781434 11 12 13 14 15 11 H 0.000000 12 H 2.972964 0.000000 13 H 4.967598 3.781426 0.000000 14 H 4.359938 2.570256 1.818924 0.000000 15 H 3.729507 3.374831 2.981965 2.068649 0.000000 16 H 4.245419 4.532152 2.699058 2.981890 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): 4.5067535 3.7563339 2.3722961 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 228.7714967044 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) = -231.635448436 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.79D-02 8.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.41D-03 1.97D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.72D-05 8.84D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.54D-07 5.09D-05. 43 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.37D-10 4.01D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.61D-12 2.63D-07. Inverted reduced A of dimension 227 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.035426297 0.001899267 -0.001982041 2 6 -0.003297059 -0.001785351 0.002123677 3 6 0.030741549 -0.000378661 -0.000835308 4 6 -0.030741413 -0.000380407 -0.000835851 5 6 0.003297051 -0.001785070 0.002122602 6 6 0.035426157 0.001901004 -0.001983946 7 1 -0.001864382 -0.000227743 -0.000058447 8 1 0.000774538 0.000288511 -0.000063764 9 1 -0.000774602 0.000288576 -0.000063858 10 1 0.000125587 0.000281272 0.000560887 11 1 0.001864541 -0.000227644 -0.000058502 12 1 -0.000125658 0.000281211 0.000560889 13 1 0.003336432 -0.000025969 -0.000256529 14 1 -0.000064261 -0.000051372 0.000513349 15 1 0.000064052 -0.000051521 0.000513293 16 1 -0.003336234 -0.000026103 -0.000256452 ------------------------------------------------------------------- Cartesian Forces: Max 0.035426297 RMS 0.009667606 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 2.03434 # 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 0.889486 1.226749 -0.199758 2 6 0 1.381186 -0.030342 0.413579 3 6 0 1.230033 -1.197798 -0.183480 4 6 0 -1.229965 -1.197850 -0.183534 5 6 0 -1.381184 -0.030428 0.413574 6 6 0 -0.889554 1.226715 -0.199716 7 1 0 1.217926 2.114127 0.321769 8 1 0 1.596853 -0.004596 1.467055 9 1 0 -1.596861 -0.004738 1.467049 10 1 0 -1.154635 1.303261 -1.245717 11 1 0 -1.218009 2.114051 0.321873 12 1 0 1.154517 1.303248 -1.245775 13 1 0 1.377276 -2.128028 0.330564 14 1 0 1.034816 -1.267021 -1.234770 15 1 0 -1.034726 -1.267011 -1.234825 16 1 0 -1.377167 -2.128111 0.330463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482643 0.000000 3 C 2.448401 1.319954 0.000000 4 C 3.220406 2.921938 2.459997 0.000000 5 C 2.666948 2.762370 2.921931 1.319954 0.000000 6 C 1.779040 2.666943 3.220431 2.448398 1.482644 7 H 1.080418 2.152633 3.350264 4.149300 3.370893 8 H 2.189714 1.075634 2.069433 3.484135 3.158987 9 H 3.236777 3.158990 3.484102 2.069433 1.075633 10 H 2.297458 3.310913 3.615285 2.718357 2.140864 11 H 2.345407 3.370852 4.149293 3.350263 2.152632 12 H 1.081779 2.140864 2.718347 3.615190 3.310878 13 H 3.431284 2.099331 1.072962 2.815534 3.466398 14 H 2.703934 2.089593 1.071501 2.497821 3.175414 15 H 3.315538 3.175408 2.497849 1.071501 2.089591 16 H 4.083373 3.466418 2.815512 1.072962 2.099332 6 7 8 9 10 6 C 0.000000 7 H 2.345404 0.000000 8 H 3.236738 2.438084 0.000000 9 H 2.189718 3.704630 3.193714 0.000000 10 H 1.081779 2.956951 4.079253 3.043933 0.000000 11 H 1.080418 2.435935 3.704532 2.438078 1.765994 12 H 2.297460 1.765995 3.043939 4.079255 2.309152 13 H 4.083383 4.245156 2.418426 3.826937 4.546315 14 H 3.315608 3.726728 3.034709 3.977299 3.376413 15 H 2.703922 4.350807 3.977318 3.034709 2.573091 16 H 3.431285 4.973044 3.827003 2.418431 3.782616 11 12 13 14 15 11 H 0.000000 12 H 2.956992 0.000000 13 H 4.973008 3.782608 0.000000 14 H 4.350862 2.573079 1.819034 0.000000 15 H 3.726725 3.376261 3.001591 2.069541 0.000000 16 H 4.245155 4.546227 2.754444 3.001515 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): 4.5038933 3.7517169 2.3697012 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 228.7936117079 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) = -231.641081294 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.61D-02 7.39D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.24D-03 1.96D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.66D-05 9.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.46D-07 5.17D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.80D-10 3.77D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.37D-12 2.72D-07. Inverted reduced A of dimension 226 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031288110 0.000880785 -0.001457216 2 6 -0.003515119 -0.000846906 0.001834468 3 6 0.029168339 -0.000320710 -0.000938008 4 6 -0.029168202 -0.000322401 -0.000938561 5 6 0.003515046 -0.000846608 0.001833362 6 6 0.031288001 0.000882428 -0.001458815 7 1 -0.001837402 -0.000227984 -0.000007437 8 1 0.000755478 0.000396744 -0.000097699 9 1 -0.000755521 0.000396800 -0.000097793 10 1 0.000356889 0.000228137 0.000514635 11 1 0.001837535 -0.000227894 -0.000007460 12 1 -0.000356935 0.000228028 0.000514637 13 1 0.003707025 0.000065402 -0.000295531 14 1 0.000234314 -0.000175451 0.000448473 15 1 -0.000234485 -0.000175608 0.000448406 16 1 -0.003706852 0.000065239 -0.000295461 ------------------------------------------------------------------- Cartesian Forces: Max 0.031288110 RMS 0.008824170 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 2.32493 # 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 0.868578 1.227068 -0.200580 2 6 0 1.378659 -0.030721 0.414770 3 6 0 1.250530 -1.197943 -0.184116 4 6 0 -1.250462 -1.197996 -0.184171 5 6 0 -1.378657 -0.030807 0.414764 6 6 0 -0.868647 1.227035 -0.200539 7 1 0 1.202860 2.112295 0.321937 8 1 0 1.603202 -0.000912 1.466239 9 1 0 -1.603210 -0.001053 1.466232 10 1 0 -1.151306 1.305002 -1.242319 11 1 0 -1.202941 2.112219 0.322041 12 1 0 1.151188 1.304988 -1.242377 13 1 0 1.410195 -2.127251 0.328116 14 1 0 1.037706 -1.268952 -1.231884 15 1 0 -1.037618 -1.268943 -1.231940 16 1 0 -1.410085 -2.127336 0.328015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490259 0.000000 3 C 2.454962 1.318138 0.000000 4 C 3.220487 2.938288 2.500993 0.000000 5 C 2.647823 2.757316 2.938280 1.318137 0.000000 6 C 1.737225 2.647818 3.220513 2.454959 1.490260 7 H 1.080923 2.152218 3.349035 4.151260 3.356446 8 H 2.196791 1.075591 2.069041 3.507173 3.161958 9 H 3.224327 3.161961 3.507140 2.069042 1.075590 10 H 2.274033 3.306179 3.626754 2.719284 2.140560 11 H 2.312535 3.356404 4.151252 3.349034 2.152217 12 H 1.082257 2.140560 2.719273 3.626658 3.306143 13 H 3.438652 2.098557 1.073074 2.864446 3.490026 14 H 2.705977 2.088285 1.071520 2.517629 3.175416 15 H 3.305656 3.175411 2.517657 1.071520 2.088282 16 H 4.089468 3.490044 2.864423 1.073074 2.098558 6 7 8 9 10 6 C 0.000000 7 H 2.312532 0.000000 8 H 3.224289 2.436256 0.000000 9 H 2.196795 3.694547 3.206412 0.000000 10 H 1.082257 2.939509 4.077868 3.040764 0.000000 11 H 1.080923 2.405801 3.694449 2.436249 1.761105 12 H 2.274035 1.761105 3.040771 4.077869 2.302494 13 H 4.089478 4.244617 2.419482 3.859616 4.561569 14 H 3.305723 3.724844 3.034399 3.982692 3.378923 15 H 2.705965 4.343621 3.982713 3.034398 2.576476 16 H 3.438652 4.980159 3.859680 2.419486 3.783366 11 12 13 14 15 11 H 0.000000 12 H 2.939550 0.000000 13 H 4.980123 3.783358 0.000000 14 H 4.343674 2.576461 1.819073 0.000000 15 H 3.724842 3.378772 3.026922 2.075324 0.000000 16 H 4.244617 4.561479 2.820280 3.026845 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): 4.5029946 3.7428825 2.3658872 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 228.8112982960 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) = -231.646215799 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.46D-02 6.72D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.09D-03 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.61D-05 9.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.37D-07 5.43D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.16D-10 3.57D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.07D-12 2.56D-07. Inverted reduced A of dimension 226 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025918247 0.000007029 -0.000968619 2 6 -0.003422190 -0.000203933 0.001502356 3 6 0.027308220 -0.000109252 -0.000957357 4 6 -0.027308094 -0.000110874 -0.000957909 5 6 0.003422073 -0.000203638 0.001501232 6 6 0.025918170 0.000008525 -0.000969856 7 1 -0.001638160 -0.000230344 0.000032568 8 1 0.000704253 0.000464323 -0.000124799 9 1 -0.000704279 0.000464365 -0.000124887 10 1 0.000457029 0.000166361 0.000445452 11 1 0.001638273 -0.000230272 0.000032583 12 1 -0.000457058 0.000166213 0.000445448 13 1 0.003910401 0.000185553 -0.000313409 14 1 0.000486590 -0.000279633 0.000385308 15 1 -0.000486725 -0.000279796 0.000385232 16 1 -0.003910255 0.000185371 -0.000313343 ------------------------------------------------------------------- Cartesian Forces: Max 0.027308220 RMS 0.007781260 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 = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 2.61549 # 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 0.849690 1.226799 -0.201154 2 6 0 1.376023 -0.030709 0.415857 3 6 0 1.272095 -1.197906 -0.184858 4 6 0 -1.272027 -1.197960 -0.184914 5 6 0 -1.376021 -0.030794 0.415851 6 6 0 -0.849759 1.226767 -0.201114 7 1 0 1.188423 2.110181 0.322437 8 1 0 1.609775 0.003671 1.465144 9 1 0 -1.609783 0.003530 1.465137 10 1 0 -1.147107 1.306320 -1.239036 11 1 0 -1.188504 2.110106 0.322541 12 1 0 1.146989 1.306305 -1.239093 13 1 0 1.448589 -2.125387 0.325407 14 1 0 1.043229 -1.271990 -1.229118 15 1 0 -1.043142 -1.271983 -1.229174 16 1 0 -1.448477 -2.125474 0.325307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496347 0.000000 3 C 2.461277 1.316817 0.000000 4 C 3.222018 2.955600 2.544123 0.000000 5 C 2.629834 2.752044 2.955592 1.316817 0.000000 6 C 1.699449 2.629829 3.222044 2.461274 1.496348 7 H 1.081319 2.151123 3.347803 4.153915 3.341987 8 H 2.202345 1.075559 2.068894 3.531486 3.164994 9 H 3.212775 3.164996 3.531453 2.068895 1.075558 10 H 2.251826 3.300379 3.637991 2.719963 2.139843 11 H 2.282262 3.341944 4.153907 3.347802 2.151121 12 H 1.082601 2.139842 2.719951 3.637894 3.300342 13 H 3.445737 2.097886 1.073193 2.919299 3.517659 14 H 2.708895 2.087456 1.071610 2.540917 3.177934 15 H 3.299023 3.177932 2.540946 1.071610 2.087454 16 H 4.098350 3.517676 2.919275 1.073193 2.097887 6 7 8 9 10 6 C 0.000000 7 H 2.282260 0.000000 8 H 3.212739 2.433249 0.000000 9 H 2.202349 3.684251 3.219559 0.000000 10 H 1.082601 2.922172 4.075523 3.037085 0.000000 11 H 1.081319 2.376927 3.684152 2.433242 1.756789 12 H 2.251827 1.756789 3.037092 4.075522 2.294095 13 H 4.098361 4.243552 2.420304 3.896783 4.578399 14 H 3.299088 3.723907 3.034359 3.990544 3.383098 15 H 2.708885 4.338941 3.990566 3.034359 2.580418 16 H 3.445737 4.989391 3.896845 2.420308 3.783544 11 12 13 14 15 11 H 0.000000 12 H 2.922212 0.000000 13 H 4.989356 3.783535 0.000000 14 H 4.338992 2.580401 1.819108 0.000000 15 H 3.723906 3.382948 3.058390 2.086371 0.000000 16 H 4.243551 4.578307 2.897067 3.058312 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): 4.5044048 3.7278205 2.3601432 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 228.8024957966 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) = -231.650758643 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.34D-02 6.14D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.96D-03 1.93D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.57D-05 9.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.33D-07 5.56D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.52D-10 3.38D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.80D-12 2.39D-07. Inverted reduced A of dimension 226 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019830073 -0.000649960 -0.000561244 2 6 -0.002966275 0.000155529 0.001187666 3 6 0.025266404 0.000171792 -0.000915135 4 6 -0.025266295 0.000170255 -0.000915687 5 6 0.002966136 0.000155793 0.001186548 6 6 0.019830026 -0.000648650 -0.000562092 7 1 -0.001312355 -0.000228148 0.000057954 8 1 0.000629563 0.000485528 -0.000137777 9 1 -0.000629575 0.000485554 -0.000137858 10 1 0.000439274 0.000098546 0.000360048 11 1 0.001312454 -0.000228097 0.000058011 12 1 -0.000439296 0.000098367 0.000360033 13 1 0.003932555 0.000320679 -0.000313992 14 1 0.000694805 -0.000353756 0.000323767 15 1 -0.000694910 -0.000353920 0.000323686 16 1 -0.003932438 0.000320488 -0.000313928 ------------------------------------------------------------------- Cartesian Forces: Max 0.025266404 RMS 0.006653931 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 = 0.29047 NET REACTION COORDINATE UP TO THIS POINT = 2.90596 # 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 0.833680 1.225982 -0.201501 2 6 0 1.373577 -0.030436 0.416856 3 6 0 1.295055 -1.197593 -0.185695 4 6 0 -1.294987 -1.197648 -0.185751 5 6 0 -1.373576 -0.030521 0.416848 6 6 0 -0.833749 1.225951 -0.201461 7 1 0 1.175772 2.107782 0.323190 8 1 0 1.616471 0.008934 1.463863 9 1 0 -1.616479 0.008794 1.463855 10 1 0 -1.142886 1.307060 -1.236041 11 1 0 -1.175852 2.107707 0.323295 12 1 0 1.142767 1.307042 -1.236099 13 1 0 1.492345 -2.122122 0.322553 14 1 0 1.051743 -1.276110 -1.226516 15 1 0 -1.051657 -1.276105 -1.226573 16 1 0 -1.492233 -2.122210 0.322453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500813 0.000000 3 C 2.467151 1.315860 0.000000 4 C 3.225749 2.974350 2.590043 0.000000 5 C 2.614027 2.747153 2.974341 1.315860 0.000000 6 C 1.667429 2.614022 3.225775 2.467148 1.500814 7 H 1.081618 2.149390 3.346445 4.158069 3.328707 8 H 2.206219 1.075533 2.068830 3.557198 3.168308 9 H 3.202848 3.168309 3.557164 2.068830 1.075533 10 H 2.232411 3.294472 3.649667 2.720258 2.138781 11 H 2.256339 3.328663 4.158060 3.346445 2.149388 12 H 1.082820 2.138780 2.720245 3.649568 3.294434 13 H 3.452285 2.097176 1.073309 2.980310 3.549252 14 H 2.712688 2.087091 1.071762 2.568363 3.183443 15 H 3.296318 3.183443 2.568394 1.071762 2.087089 16 H 4.110327 3.549267 2.980286 1.073309 2.097177 6 7 8 9 10 6 C 0.000000 7 H 2.256338 0.000000 8 H 3.202813 2.429097 0.000000 9 H 2.206222 3.674716 3.232950 0.000000 10 H 1.082820 2.906636 4.072918 3.033022 0.000000 11 H 1.081618 2.351624 3.674617 2.429088 1.753184 12 H 2.232413 1.753185 3.033030 4.072916 2.285653 13 H 4.110340 4.241733 2.420619 3.938040 4.597058 14 H 3.296381 3.723936 3.034533 4.001060 3.389580 15 H 2.712678 4.337499 4.001084 3.034533 2.584793 16 H 3.452285 5.001108 3.938100 2.420622 3.782967 11 12 13 14 15 11 H 0.000000 12 H 2.906677 0.000000 13 H 5.001073 3.782957 0.000000 14 H 4.337547 2.584773 1.819197 0.000000 15 H 3.723936 3.389430 3.096366 2.103400 0.000000 16 H 4.241733 4.596964 2.984578 3.096288 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): 4.5083001 3.7043339 2.3516389 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 228.7362539734 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) = -231.654685051 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.25D-02 5.67D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.86D-03 1.90D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.53D-05 8.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.34D-07 5.59D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.93D-10 3.43D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.57D-12 2.23D-07. Inverted reduced A of dimension 226 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013775459 -0.001057045 -0.000265240 2 6 -0.002148502 0.000270983 0.000933474 3 6 0.023107200 0.000448445 -0.000829108 4 6 -0.023107108 0.000447013 -0.000829665 5 6 0.002148358 0.000271184 0.000932392 6 6 0.013775438 -0.001055934 -0.000265708 7 1 -0.000933192 -0.000214295 0.000065767 8 1 0.000541263 0.000460860 -0.000131134 9 1 -0.000541267 0.000460867 -0.000131207 10 1 0.000342098 0.000030613 0.000267205 11 1 0.000933285 -0.000214265 0.000065865 12 1 -0.000342120 0.000030412 0.000267175 13 1 0.003770923 0.000449648 -0.000301820 14 1 0.000862681 -0.000388890 0.000261923 15 1 -0.000862760 -0.000389052 0.000261840 16 1 -0.003770836 0.000449457 -0.000301758 ------------------------------------------------------------------- Cartesian Forces: Max 0.023107200 RMS 0.005584383 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 = 3.19630 # 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 0.821286 1.224706 -0.201660 2 6 0 1.371777 -0.030048 0.417802 3 6 0 1.319462 -1.196943 -0.186610 4 6 0 -1.319394 -1.197000 -0.186667 5 6 0 -1.371776 -0.030133 0.417793 6 6 0 -0.821355 1.224676 -0.201621 7 1 0 1.165868 2.105208 0.324032 8 1 0 1.623119 0.014501 1.462583 9 1 0 -1.623127 0.014360 1.462575 10 1 0 -1.139396 1.307060 -1.233523 11 1 0 -1.165946 2.105134 0.324139 12 1 0 1.139277 1.307039 -1.233581 13 1 0 1.540425 -2.117288 0.319691 14 1 0 1.063634 -1.281092 -1.224195 15 1 0 -1.063548 -1.281089 -1.224253 16 1 0 -1.540311 -2.117379 0.319592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503723 0.000000 3 C 2.472406 1.315178 0.000000 4 C 3.232243 2.994922 2.638855 0.000000 5 C 2.601513 2.743553 2.994914 1.315178 0.000000 6 C 1.642642 2.601509 3.232269 2.472404 1.503724 7 H 1.081837 2.147210 3.344929 4.164362 3.317847 8 H 2.208447 1.075512 2.068730 3.584151 3.172220 9 H 3.195274 3.172219 3.584117 2.068730 1.075512 10 H 2.217160 3.289486 3.662245 2.720041 2.137505 11 H 2.236227 3.317802 4.164352 3.344930 2.147208 12 H 1.082939 2.137504 2.720026 3.662144 3.289446 13 H 3.458019 2.096339 1.073406 3.046620 3.584237 14 H 2.717229 2.087155 1.071967 2.600453 3.192529 15 H 3.298076 3.192531 2.600485 1.071967 2.087153 16 H 4.125334 3.584251 3.046596 1.073406 2.096340 6 7 8 9 10 6 C 0.000000 7 H 2.236225 0.000000 8 H 3.195240 2.424136 0.000000 9 H 2.208450 3.666936 3.246247 0.000000 10 H 1.082939 2.894349 4.070772 3.028863 0.000000 11 H 1.081837 2.331814 3.666836 2.424126 1.750410 12 H 2.217161 1.750411 3.028871 4.070768 2.278673 13 H 4.125349 4.239078 2.420241 3.982232 4.617366 14 H 3.298138 3.724847 3.034858 4.014426 3.398817 15 H 2.717222 4.339872 4.014452 3.034858 2.589276 16 H 3.458019 5.015343 3.982290 2.420244 3.781492 11 12 13 14 15 11 H 0.000000 12 H 2.894391 0.000000 13 H 5.015308 3.781480 0.000000 14 H 4.339918 2.589253 1.819379 0.000000 15 H 3.724850 3.398666 3.140648 2.127182 0.000000 16 H 4.239078 4.617270 3.080737 3.140571 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): 4.5145656 3.6709146 2.3397294 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 228.5812897375 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) = -231.658044370 A.U. after 10 cycles Convg = 0.9797D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.19D-02 5.28D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.77D-03 1.88D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.50D-05 8.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.34D-07 5.55D-05. 43 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.54D-10 3.47D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.43D-12 2.17D-07. Inverted reduced A of dimension 227 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008637092 -0.001236033 -0.000088994 2 6 -0.001074492 0.000217721 0.000758259 3 6 0.020897227 0.000670678 -0.000718149 4 6 -0.020897150 0.000669368 -0.000718718 5 6 0.001074356 0.000217834 0.000757246 6 6 0.008637090 -0.001235103 -0.000089132 7 1 -0.000586022 -0.000187269 0.000055260 8 1 0.000450984 0.000400487 -0.000104319 9 1 -0.000450986 0.000400475 -0.000104385 10 1 0.000220150 -0.000029013 0.000179743 11 1 0.000586112 -0.000187255 0.000055392 12 1 -0.000220177 -0.000029226 0.000179697 13 1 0.003449223 0.000543965 -0.000279488 14 1 0.000989555 -0.000380130 0.000198551 15 1 -0.000989614 -0.000380283 0.000198470 16 1 -0.003449164 0.000543783 -0.000279433 ------------------------------------------------------------------- Cartesian Forces: Max 0.020897227 RMS 0.004698579 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 = 3.48656 # 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 0.812608 1.223091 -0.201700 2 6 0 1.371111 -0.029679 0.418744 3 6 0 1.345005 -1.195943 -0.187572 4 6 0 -1.344936 -1.196001 -0.187630 5 6 0 -1.371110 -0.029764 0.418734 6 6 0 -0.812677 1.223063 -0.201661 7 1 0 1.159002 2.102652 0.324716 8 1 0 1.629515 0.019910 1.461560 9 1 0 -1.629523 0.019769 1.461551 10 1 0 -1.137001 1.306244 -1.231598 11 1 0 -1.159078 2.102578 0.324825 12 1 0 1.136882 1.306220 -1.231657 13 1 0 1.590738 -2.111032 0.316961 14 1 0 1.079064 -1.286452 -1.222328 15 1 0 -1.078979 -1.286452 -1.222387 16 1 0 -1.590623 -2.111126 0.316862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505426 0.000000 3 C 2.476968 1.314713 0.000000 4 C 3.241482 3.017434 2.689941 0.000000 5 C 2.592916 2.742221 3.017426 1.314713 0.000000 6 C 1.625285 2.592912 3.241508 2.476967 1.505427 7 H 1.082002 2.144916 3.343316 4.172926 3.310212 8 H 2.209392 1.075499 2.068546 3.611873 3.177059 9 H 3.190359 3.177058 3.611838 2.068546 1.075499 10 H 2.206487 3.286175 3.675769 2.719253 2.136193 11 H 2.222223 3.310166 4.172915 3.343318 2.144914 12 H 1.082994 2.136191 2.719236 3.675667 3.286133 13 H 3.462784 2.095382 1.073465 3.116099 3.621405 14 H 2.722222 2.087556 1.072211 2.637150 3.205574 15 H 3.304196 3.205578 2.637183 1.072212 2.087554 16 H 4.142635 3.621418 3.116075 1.073465 2.095383 6 7 8 9 10 6 C 0.000000 7 H 2.222221 0.000000 8 H 3.190326 2.419010 0.000000 9 H 2.209395 3.661511 3.259038 0.000000 10 H 1.082994 2.885829 4.069566 3.025003 0.000000 11 H 1.082002 2.318080 3.661410 2.418999 1.748453 12 H 2.206488 1.748454 3.025013 4.069560 2.273883 13 H 4.142651 4.235751 2.419200 4.027466 4.638574 14 H 3.304256 3.726360 3.035266 4.030616 3.410733 15 H 2.722216 4.346045 4.030645 3.035265 2.593361 16 H 3.462784 5.031542 4.027522 2.419202 3.779142 11 12 13 14 15 11 H 0.000000 12 H 2.885872 0.000000 13 H 5.031506 3.779129 0.000000 14 H 4.346089 2.593333 1.819657 0.000000 15 H 3.726366 3.410582 3.190127 2.158043 0.000000 16 H 4.235751 4.638474 3.181360 3.190050 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): 4.5227846 3.6278459 2.3243799 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 228.3228120875 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) = -231.660931724 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.14D-02 5.13D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.71D-03 1.84D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.47D-05 8.30D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.35D-07 5.47D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.59D-10 3.46D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.56D-12 2.09D-07. Inverted reduced A of dimension 224 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004990917 -0.001269291 -0.000010961 2 6 0.000039814 0.000098241 0.000651820 3 6 0.018717939 0.000826141 -0.000604764 4 6 -0.018717872 0.000824963 -0.000605350 5 6 -0.000039937 0.000098256 0.000650906 6 6 0.004990931 -0.001268505 -0.000010845 7 1 -0.000331772 -0.000153169 0.000031160 8 1 0.000368876 0.000324150 -0.000064721 9 1 -0.000368879 0.000324121 -0.000064780 10 1 0.000121415 -0.000073829 0.000110126 11 1 0.000331860 -0.000153166 0.000031319 12 1 -0.000121450 -0.000074048 0.000110071 13 1 0.003027779 0.000580598 -0.000247838 14 1 0.001071019 -0.000332379 0.000135866 15 1 -0.001071061 -0.000332518 0.000135791 16 1 -0.003027745 0.000580436 -0.000247799 ------------------------------------------------------------------- Cartesian Forces: Max 0.018717939 RMS 0.004029148 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 = 3.77689 # 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 0.806954 1.221223 -0.201686 2 6 0 1.371872 -0.029401 0.419726 3 6 0 1.371231 -1.194609 -0.188552 4 6 0 -1.371162 -1.194669 -0.188610 5 6 0 -1.371872 -0.029487 0.419715 6 6 0 -0.807023 1.221196 -0.201647 7 1 0 1.154645 2.100271 0.325005 8 1 0 1.635502 0.024828 1.461003 9 1 0 -1.635510 0.024686 1.460992 10 1 0 -1.135555 1.304646 -1.230257 11 1 0 -1.154720 2.100197 0.325117 12 1 0 1.135435 1.304618 -1.230317 13 1 0 1.641018 -2.103772 0.314442 14 1 0 1.097866 -1.291584 -1.221065 15 1 0 -1.097782 -1.291585 -1.221125 16 1 0 -1.640902 -2.103868 0.314343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506436 0.000000 3 C 2.480893 1.314425 0.000000 4 C 3.252830 3.041737 2.742393 0.000000 5 C 2.587991 2.743744 3.041728 1.314425 0.000000 6 C 1.613977 2.587988 3.252857 2.480892 1.506436 7 H 1.082135 2.142817 3.341689 4.183316 3.305771 8 H 2.209613 1.075499 2.068307 3.639839 3.183006 9 H 3.187763 3.183003 3.639803 2.068307 1.075499 10 H 2.199605 3.284710 3.689906 2.717925 2.134986 11 H 2.213206 3.305723 4.183304 3.341692 2.142815 12 H 1.083022 2.134983 2.717906 3.689800 3.284666 13 H 3.466647 2.094406 1.073482 3.186340 3.659405 14 H 2.727263 2.088153 1.072481 2.677957 3.222523 15 H 3.313832 3.222529 2.677991 1.072482 2.088151 16 H 4.161072 3.659417 3.186315 1.073482 2.094407 6 7 8 9 10 6 C 0.000000 7 H 2.213205 0.000000 8 H 3.187731 2.414370 0.000000 9 H 2.209614 3.658345 3.271012 0.000000 10 H 1.083022 2.880429 4.069345 3.021767 0.000000 11 H 1.082135 2.309365 3.658242 2.414357 1.747128 12 H 2.199606 1.747129 3.021776 4.069338 2.270990 13 H 4.161089 4.232097 2.417761 4.071922 4.659696 14 H 3.313891 3.728034 3.035701 4.049363 3.424714 15 H 2.727260 4.355299 4.049394 3.035700 2.596522 16 H 3.466648 5.048761 4.071977 2.417762 3.776127 11 12 13 14 15 11 H 0.000000 12 H 2.880474 0.000000 13 H 5.048725 3.776112 0.000000 14 H 4.355341 2.596490 1.820013 0.000000 15 H 3.728042 3.424561 3.243245 2.195648 0.000000 16 H 4.232098 4.659593 3.281921 3.243168 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): 4.5325209 3.5771684 2.3062276 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 227.9713953109 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) = -231.663439929 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.10D-02 5.04D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.66D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.45D-05 7.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.35D-07 5.36D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.75D-10 3.50D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.61D-12 2.12D-07. Inverted reduced A of dimension 223 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002784185 -0.001253598 0.000009032 2 6 0.000970241 -0.000006776 0.000587539 3 6 0.016641906 0.000933814 -0.000506067 4 6 -0.016641845 0.000932777 -0.000506671 5 6 -0.000970348 -0.000006848 0.000586738 6 6 0.002784208 -0.001252917 0.000009325 7 1 -0.000179540 -0.000121063 0.000002368 8 1 0.000298456 0.000251384 -0.000024270 9 1 -0.000298465 0.000251344 -0.000024323 10 1 0.000064071 -0.000103280 0.000062516 11 1 0.000179626 -0.000121066 0.000002543 12 1 -0.000064113 -0.000103498 0.000062449 13 1 0.002582362 0.000560929 -0.000209802 14 1 0.001105918 -0.000260935 0.000079238 15 1 -0.001105945 -0.000261056 0.000079166 16 1 -0.002582346 0.000560789 -0.000209782 ------------------------------------------------------------------- Cartesian Forces: Max 0.016641906 RMS 0.003519181 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 = 4.06736 # 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 0.803335 1.219111 -0.201667 2 6 0 1.374060 -0.029218 0.420779 3 6 0 1.397794 -1.192955 -0.189531 4 6 0 -1.397726 -1.193017 -0.189591 5 6 0 -1.374060 -0.029303 0.420766 6 6 0 -0.803404 1.219085 -0.201627 7 1 0 1.151910 2.098109 0.324764 8 1 0 1.640974 0.029145 1.461009 9 1 0 -1.640982 0.029003 1.460997 10 1 0 -1.134652 1.302347 -1.229401 11 1 0 -1.151983 2.098035 0.324880 12 1 0 1.134532 1.302314 -1.229463 13 1 0 1.689762 -2.095959 0.312151 14 1 0 1.119679 -1.295975 -1.220481 15 1 0 -1.119596 -1.295979 -1.220543 16 1 0 -1.689646 -2.096058 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 3.265452 3.067536 2.795520 0.000000 5 C 2.585925 2.748119 3.067527 1.314278 0.000000 6 C 1.606739 2.585923 3.265480 2.484270 1.507148 7 H 1.082253 2.141049 3.340070 4.194844 3.303880 8 H 2.209559 1.075513 2.068079 3.667677 3.189976 9 H 3.186770 3.189972 3.667641 2.068078 1.075513 10 H 2.195213 3.284783 3.704207 2.716110 2.133931 11 H 2.207494 3.303830 4.194831 3.340074 2.141047 12 H 1.083041 2.133928 2.716088 3.704098 3.284736 13 H 3.469792 2.093535 1.073474 3.255707 3.697278 14 H 2.731980 2.088808 1.072762 2.722253 3.242975 15 H 3.325876 3.242983 2.722288 1.072763 2.088807 16 H 4.179618 3.697288 3.255682 1.073474 2.093535 6 7 8 9 10 6 C 0.000000 7 H 2.207493 0.000000 8 H 3.186738 2.410570 0.000000 9 H 2.209560 3.656839 3.281956 0.000000 10 H 1.083041 2.876984 4.069822 3.019275 0.000000 11 H 1.082253 2.303893 3.656734 2.410555 1.746199 12 H 2.195215 1.746200 3.019285 4.069813 2.269184 13 H 4.179636 4.228434 2.416263 4.114507 4.679977 14 H 3.325934 3.729428 3.036130 4.070276 3.439966 15 H 2.731979 4.366640 4.070310 3.036129 2.598384 16 H 3.469793 5.066127 4.114562 2.416263 3.772698 11 12 13 14 15 11 H 0.000000 12 H 2.877030 0.000000 13 H 5.066090 3.772681 0.000000 14 H 4.366680 2.598348 1.820421 0.000000 15 H 3.729439 3.439811 3.298728 2.239275 0.000000 16 H 4.228435 4.679870 3.379407 3.298651 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): 4.5436109 3.5214703 2.2861918 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 227.5532831551 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) = -231.665635541 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.07D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.61D-03 1.78D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.43D-05 7.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.35D-07 5.42D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.92D-10 3.50D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.65D-12 2.24D-07. Inverted reduced A of dimension 223 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001577716 -0.001241443 0.000003520 2 6 0.001597100 -0.000071631 0.000543703 3 6 0.014714216 0.001015006 -0.000426777 4 6 -0.014714159 0.001014107 -0.000427402 5 6 -0.001597196 -0.000071771 0.000543019 6 6 0.001577746 -0.001240838 0.000003943 7 1 -0.000101310 -0.000096269 -0.000023456 8 1 0.000236708 0.000191426 0.000008959 9 1 -0.000236725 0.000191377 0.000008913 10 1 0.000039254 -0.000121315 0.000032585 11 1 0.000101392 -0.000096276 -0.000023270 12 1 -0.000039302 -0.000121528 0.000032512 13 1 0.002168871 0.000508037 -0.000171250 14 1 0.001100831 -0.000183351 0.000033161 15 1 -0.001100846 -0.000183449 0.000033092 16 1 -0.002168865 0.000507919 -0.000171253 ------------------------------------------------------------------- Cartesian Forces: Max 0.014714216 RMS 0.003102204 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 = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 4.35794 # 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 0.800946 1.216719 -0.201671 2 6 0 1.377450 -0.029103 0.421920 3 6 0 1.424493 -1.190972 -0.190506 4 6 0 -1.424424 -1.191036 -0.190567 5 6 0 -1.377450 -0.029189 0.421906 6 6 0 -0.801015 1.216693 -0.201630 7 1 0 1.150052 2.096119 0.323962 8 1 0 1.645792 0.032885 1.461600 9 1 0 -1.645801 0.032741 1.461587 10 1 0 -1.133943 1.299401 -1.228925 11 1 0 -1.150124 2.096044 0.324082 12 1 0 1.133821 1.299364 -1.228989 13 1 0 1.736336 -2.087904 0.310071 14 1 0 1.144120 -1.299312 -1.220589 15 1 0 -1.144037 -1.299318 -1.220652 16 1 0 -1.736220 -2.088005 0.309971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507745 0.000000 3 C 2.487149 1.314237 0.000000 4 C 3.278670 3.094467 2.848917 0.000000 5 C 2.585835 2.754899 3.094458 1.314236 0.000000 6 C 1.601961 2.585833 3.278698 2.487151 1.507745 7 H 1.082363 2.139597 3.338407 4.206905 3.303754 8 H 2.209456 1.075539 2.067910 3.695114 3.197626 9 H 3.186660 3.197621 3.695077 2.067909 1.075539 10 H 2.192233 3.285925 3.718315 2.713824 2.133001 11 H 2.203702 3.303703 4.206891 3.338413 2.139594 12 H 1.083059 2.132997 2.713800 3.718202 3.285876 13 H 3.472371 2.092837 1.073457 3.323464 3.734498 14 H 2.736124 2.089428 1.073041 2.769493 3.266392 15 H 3.339420 3.266402 2.769528 1.073042 2.089427 16 H 4.197641 3.734507 3.323439 1.073456 2.092837 6 7 8 9 10 6 C 0.000000 7 H 2.203701 0.000000 8 H 3.186629 2.407678 0.000000 9 H 2.209456 3.656298 3.291594 0.000000 10 H 1.083059 2.874517 4.070616 3.017496 0.000000 11 H 1.082362 2.300175 3.656189 2.407662 1.745490 12 H 2.192234 1.745491 3.017507 4.070605 2.267763 13 H 4.197660 4.224922 2.414945 4.154753 4.699026 14 H 3.339478 3.730231 3.036537 4.092932 3.455857 15 H 2.736125 4.379231 4.092968 3.036537 2.598752 16 H 3.472373 5.083075 4.154807 2.414944 3.769013 11 12 13 14 15 11 H 0.000000 12 H 2.874566 0.000000 13 H 5.083037 3.768993 0.000000 14 H 4.379270 2.598710 1.820856 0.000000 15 H 3.730245 3.455698 3.355820 2.288157 0.000000 16 H 4.224923 4.698914 3.472555 3.355743 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): 4.5561336 3.4629669 2.2651176 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 227.0962323709 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) = -231.667563719 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.05D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.57D-03 1.74D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.41D-05 7.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.35D-07 5.49D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.05D-10 3.48D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.68D-12 2.31D-07. Inverted reduced A of dimension 223 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000938008 -0.001235481 -0.000012963 2 6 0.001915452 -0.000107828 0.000510940 3 6 0.012957961 0.001077803 -0.000364118 4 6 -0.012957903 0.001077039 -0.000364770 5 6 -0.001915539 -0.000108017 0.000510368 6 6 0.000938040 -0.001234928 -0.000012438 7 1 -0.000064060 -0.000079243 -0.000043152 8 1 0.000178578 0.000143814 0.000033325 9 1 -0.000178601 0.000143759 0.000033287 10 1 0.000031033 -0.000132191 0.000014082 11 1 0.000064140 -0.000079252 -0.000042957 12 1 -0.000031086 -0.000132399 0.000014003 13 1 0.001811721 0.000445142 -0.000136552 14 1 0.001067187 -0.000111591 -0.000001208 15 1 -0.001067192 -0.000111668 -0.000001271 16 1 -0.001811723 0.000445041 -0.000136577 ------------------------------------------------------------------- Cartesian Forces: Max 0.012957961 RMS 0.002740772 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 4.64858 # 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 1.214016 -0.201720 2 6 0 1.381711 -0.029042 0.423167 3 6 0 1.451221 -1.188643 -0.191479 4 6 0 -1.451152 -1.188708 -0.191541 5 6 0 -1.381711 -0.029128 0.423152 6 6 0 -0.799352 1.213992 -0.201678 7 1 0 1.148625 2.094223 0.322617 8 1 0 1.649722 0.036072 1.462776 9 1 0 -1.649732 0.035927 1.462762 10 1 0 -1.133240 1.295829 -1.228752 11 1 0 -1.148695 2.094148 0.322742 12 1 0 1.133117 1.295786 -1.228818 13 1 0 1.780645 -2.079760 0.308181 14 1 0 1.170885 -1.301443 -1.221372 15 1 0 -1.170802 -1.301450 -1.221437 16 1 0 -1.780529 -2.079863 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 3.292059 3.122148 2.902373 0.000000 5 C 2.587009 2.763423 3.122139 1.314266 0.000000 6 C 1.598636 2.587007 3.292087 2.489561 1.508278 7 H 1.082466 2.138386 3.336626 4.219104 3.304744 8 H 2.209377 1.075573 2.067823 3.721864 3.205411 9 H 3.186860 3.205406 3.721827 2.067821 1.075573 10 H 2.190009 3.287720 3.732021 2.711052 2.132144 11 H 2.200981 3.304690 4.219088 3.336633 2.138383 12 H 1.083079 2.132140 2.711024 3.731903 3.287668 13 H 3.474483 2.092322 1.073438 3.389426 3.770783 14 H 2.739582 2.089967 1.073309 2.819280 3.292263 15 H 3.353898 3.292274 2.819316 1.073309 2.089966 16 H 4.214852 3.770793 3.389401 1.073438 2.092322 6 7 8 9 10 6 C 0.000000 7 H 2.200979 0.000000 8 H 3.186828 2.405628 0.000000 9 H 2.209377 3.656134 3.299455 0.000000 10 H 1.083079 2.872471 4.071387 3.016350 0.000000 11 H 1.082466 2.297320 3.656022 2.405610 1.744904 12 H 2.190010 1.744904 3.016362 4.071375 2.266357 13 H 4.214872 4.221586 2.413912 4.192454 4.716725 14 H 3.353957 3.730274 3.036920 4.116918 3.472013 15 H 2.739586 4.392544 4.116956 3.036919 2.597561 16 H 3.474485 5.099329 4.192509 2.413910 3.765121 11 12 13 14 15 11 H 0.000000 12 H 2.872522 0.000000 13 H 5.099290 3.765099 0.000000 14 H 4.392583 2.597515 1.821296 0.000000 15 H 3.730291 3.471849 3.414168 2.341687 0.000000 16 H 4.221588 4.716609 3.561175 3.414090 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): 4.5702100 3.4032763 2.2436460 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 226.6221499231 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) = -231.669258383 A.U. after 10 cycles Convg = 0.5678D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.03D-02 4.82D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.54D-03 1.71D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.40D-05 7.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.36D-07 5.56D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.14D-10 3.43D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.69D-12 2.35D-07. Inverted reduced A of dimension 223 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000588422 -0.001219582 -0.000036468 2 6 0.001983019 -0.000134771 0.000485880 3 6 0.011381601 0.001122280 -0.000313101 4 6 -0.011381538 0.001121642 -0.000313779 5 6 -0.001983100 -0.000134990 0.000485408 6 6 0.000588451 -0.001219066 -0.000035854 7 1 -0.000045585 -0.000067925 -0.000056820 8 1 0.000120424 0.000104586 0.000050478 9 1 -0.000120451 0.000104528 0.000050445 10 1 0.000028428 -0.000138398 0.000002355 11 1 0.000045664 -0.000067934 -0.000056617 12 1 -0.000028488 -0.000138603 0.000002269 13 1 0.001513246 0.000384921 -0.000106981 14 1 0.001017221 -0.000050733 -0.000025063 15 1 -0.001017218 -0.000050789 -0.000025126 16 1 -0.001513251 0.000384836 -0.000107026 ------------------------------------------------------------------- Cartesian Forces: Max 0.011381601 RMS 0.002419223 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 = 4.93924 # 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 0.798066 1.211005 -0.201844 2 6 0 1.386486 -0.029043 0.424542 3 6 0 1.477928 -1.185955 -0.192454 4 6 0 -1.477859 -1.186021 -0.192518 5 6 0 -1.386486 -0.029130 0.424526 6 6 0 -0.798135 1.210982 -0.201800 7 1 0 1.147421 2.092359 0.320762 8 1 0 1.652414 0.038681 1.464558 9 1 0 -1.652425 0.038534 1.464543 10 1 0 -1.132490 1.291636 -1.228836 11 1 0 -1.147488 2.092284 0.320893 12 1 0 1.132365 1.291587 -1.228904 13 1 0 1.822809 -2.071590 0.306485 14 1 0 1.199805 -1.302310 -1.222811 15 1 0 -1.199722 -1.302318 -1.222878 16 1 0 -1.822693 -2.071696 0.306383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508747 0.000000 3 C 2.491530 1.314341 0.000000 4 C 3.305399 3.150212 2.955787 0.000000 5 C 2.588927 2.772971 3.150203 1.314340 0.000000 6 C 1.596201 2.588925 3.305429 2.491533 1.508748 7 H 1.082566 2.137350 3.334661 4.231232 3.306382 8 H 2.209332 1.075610 2.067817 3.747587 3.212659 9 H 3.186917 3.212654 3.747549 2.067815 1.075610 10 H 2.188210 3.289846 3.745241 2.707770 2.131324 11 H 2.198883 3.306326 4.231216 3.334669 2.137348 12 H 1.083098 2.131320 2.707740 3.745118 3.289792 13 H 3.476194 2.091964 1.073421 3.453643 3.805936 14 H 2.742357 2.090414 1.073558 2.871396 3.320182 15 H 3.369045 3.320194 2.871432 1.073558 2.090414 16 H 4.231170 3.805945 3.453618 1.073421 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 2.870610 4.071849 3.015773 0.000000 11 H 1.082565 2.294909 3.655777 2.404326 1.744397 12 H 2.188211 1.744398 3.015785 4.071836 2.264855 13 H 4.231191 4.218391 2.413174 4.227407 4.733106 14 H 3.369104 3.729495 3.037279 4.141853 3.488294 15 H 2.742363 4.406329 4.141892 3.037278 2.594832 16 H 3.476197 5.114795 4.227461 2.413171 3.761021 11 12 13 14 15 11 H 0.000000 12 H 2.870665 0.000000 13 H 5.114755 3.760996 0.000000 14 H 4.406367 2.594781 1.821722 0.000000 15 H 3.729515 3.488124 3.473676 2.399527 0.000000 16 H 4.218393 4.732985 3.645502 3.473598 1.821723 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5858750 3.3435274 2.2222253 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 226.1461061328 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) = -231.670747795 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.01D-02 4.76D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.50D-03 1.68D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.38D-05 8.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.36D-07 5.61D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.18D-10 3.36D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.69D-12 2.36D-07. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000385587 -0.001182508 -0.000065530 2 6 0.001873272 -0.000165015 0.000465678 3 6 0.009983389 0.001148339 -0.000269395 4 6 -0.009983318 0.001147819 -0.000270104 5 6 -0.001873347 -0.000165252 0.000465294 6 6 0.000385605 -0.001182012 -0.000064831 7 1 -0.000034720 -0.000060051 -0.000065607 8 1 0.000060787 0.000070254 0.000062156 9 1 -0.000060817 0.000070192 0.000062130 10 1 0.000026536 -0.000140984 -0.000005349 11 1 0.000034798 -0.000060059 -0.000065394 12 1 -0.000026604 -0.000141188 -0.000005440 13 1 0.001266013 0.000331368 -0.000081700 14 1 0.000960955 -0.000001079 -0.000040040 15 1 -0.000960945 -0.000001116 -0.000040106 16 1 -0.001266017 0.000331295 -0.000081763 ------------------------------------------------------------------- Cartesian Forces: Max 0.009983389 RMS 0.002131594 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 5.22992 # 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 1.207717 -0.202072 2 6 0 1.391424 -0.029134 0.426064 3 6 0 1.504594 -1.182899 -0.193430 4 6 0 -1.504525 -1.182966 -0.193496 5 6 0 -1.391424 -0.029222 0.426047 6 6 0 -0.797206 1.207696 -0.202026 7 1 0 1.146364 2.090483 0.318431 8 1 0 1.653420 0.040629 1.466985 9 1 0 -1.653431 0.040479 1.466969 10 1 0 -1.131705 1.286834 -1.229153 11 1 0 -1.146429 2.090408 0.318570 12 1 0 1.131577 1.286778 -1.229224 13 1 0 1.862965 -2.063421 0.305014 14 1 0 1.230848 -1.301884 -1.224897 15 1 0 -1.230764 -1.301894 -1.224966 16 1 0 -1.862849 -2.063530 0.304910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509150 0.000000 3 C 2.493113 1.314440 0.000000 4 C 3.318598 3.178317 3.009119 0.000000 5 C 2.591208 2.782848 3.178308 1.314440 0.000000 6 C 1.594344 2.591206 3.318629 2.493118 1.509151 7 H 1.082662 2.136450 3.332470 4.243200 3.308338 8 H 2.209313 1.075650 2.067884 3.771869 3.218618 9 H 3.186445 3.218613 3.771830 2.067882 1.075650 10 H 2.186685 3.292065 3.757974 2.703977 2.130527 11 H 2.197194 3.308279 4.243183 3.332480 2.136447 12 H 1.083116 2.130522 2.703944 3.757845 3.292008 13 H 3.477567 2.091728 1.073404 3.516205 3.839748 14 H 2.744517 2.090777 1.073787 2.925781 3.349866 15 H 3.384797 3.349879 2.925818 1.073787 2.090778 16 H 4.246601 3.839757 3.516180 1.073404 2.091727 6 7 8 9 10 6 C 0.000000 7 H 2.197192 0.000000 8 H 3.186410 2.403786 0.000000 9 H 2.209312 3.655203 3.306851 0.000000 10 H 1.083117 2.868878 4.071744 3.015737 0.000000 11 H 1.082662 2.292792 3.655079 2.403763 1.743959 12 H 2.186686 1.743959 3.015750 4.071730 2.263282 13 H 4.246623 4.215284 2.412698 4.259293 4.748255 14 H 3.384858 3.727889 3.037620 4.167391 3.504730 15 H 2.744525 4.420524 4.167431 3.037619 2.590626 16 H 3.477570 5.129460 4.259348 2.412694 3.756708 11 12 13 14 15 11 H 0.000000 12 H 2.868936 0.000000 13 H 5.129418 3.756681 0.000000 14 H 4.420563 2.590569 1.822125 0.000000 15 H 3.727912 3.504554 3.534392 2.461612 0.000000 16 H 4.215287 4.748127 3.725813 3.534313 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): 4.6030622 3.2845251 2.2011707 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 225.6781099062 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) = -231.672057007 A.U. after 10 cycles Convg = 0.4291D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.99D-02 4.71D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.47D-03 1.66D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.37D-05 8.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.36D-07 5.65D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.16D-10 3.44D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.66D-12 2.37D-07. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261140 -0.001123311 -0.000098293 2 6 0.001652005 -0.000203287 0.000447160 3 6 0.008754809 0.001159139 -0.000229718 4 6 -0.008754726 0.001158726 -0.000230464 5 6 -0.001652074 -0.000203531 0.000446849 6 6 0.000261140 -0.001122820 -0.000097509 7 1 -0.000026872 -0.000054157 -0.000070626 8 1 -0.000000002 0.000038660 0.000068934 9 1 -0.000000028 0.000038595 0.000068914 10 1 0.000023901 -0.000140455 -0.000010552 11 1 0.000026951 -0.000054163 -0.000070401 12 1 -0.000023979 -0.000140662 -0.000010650 13 1 0.001060758 0.000284489 -0.000059393 14 1 0.000905003 0.000039185 -0.000047356 15 1 -0.000904989 0.000039166 -0.000047425 16 1 -0.001060760 0.000284425 -0.000059471 ------------------------------------------------------------------- Cartesian Forces: Max 0.008754809 RMS 0.001875492 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 5.52059 # 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 0.796407 1.204200 -0.202439 2 6 0 1.396201 -0.029359 0.427747 3 6 0 1.531202 -1.179471 -0.194400 4 6 0 -1.531133 -1.179539 -0.194468 5 6 0 -1.396202 -0.029447 0.427729 6 6 0 -0.796476 1.204180 -0.202391 7 1 0 1.145441 2.088569 0.315660 8 1 0 1.652230 0.041783 1.470103 9 1 0 -1.652242 0.041631 1.470086 10 1 0 -1.130927 1.281450 -1.229692 11 1 0 -1.145503 2.088493 0.315807 12 1 0 1.130795 1.281386 -1.229767 13 1 0 1.901186 -2.055279 0.303829 14 1 0 1.264081 -1.300135 -1.227624 15 1 0 -1.263997 -1.300145 -1.227696 16 1 0 -1.901070 -2.055390 0.303721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509488 0.000000 3 C 2.494368 1.314552 0.000000 4 C 3.331624 3.206142 3.062335 0.000000 5 C 2.593556 2.792403 3.206133 1.314552 0.000000 6 C 1.592883 2.593554 3.331657 2.494373 1.509489 7 H 1.082756 2.135665 3.330023 4.254975 3.310363 8 H 2.209308 1.075694 2.068013 3.794235 3.222507 9 H 3.185089 3.222502 3.794196 2.068010 1.075694 10 H 2.185368 3.294191 3.770263 2.699689 2.129757 11 H 2.195807 3.310300 4.254956 3.330034 2.135661 12 H 1.083133 2.129752 2.699653 3.770127 3.294130 13 H 3.478656 2.091583 1.073388 3.577154 3.871965 14 H 2.746163 2.091071 1.073995 2.982478 3.381116 15 H 3.401199 3.381130 2.982516 1.073996 2.091072 16 H 4.261163 3.871974 3.577129 1.073388 2.091582 6 7 8 9 10 6 C 0.000000 7 H 2.195806 0.000000 8 H 3.185052 2.403935 0.000000 9 H 2.209306 3.653722 3.304472 0.000000 10 H 1.083133 2.867299 4.070826 3.016243 0.000000 11 H 1.082756 2.290944 3.653591 2.403911 1.743589 12 H 2.185369 1.743589 3.016257 4.070811 2.261722 13 H 4.261186 4.212217 2.412435 4.287661 4.762264 14 H 3.401263 3.725468 3.037949 4.193199 3.521455 15 H 2.746173 4.435168 4.193240 3.037948 2.585022 16 H 3.478660 5.143323 4.287717 2.412431 3.752196 11 12 13 14 15 11 H 0.000000 12 H 2.867361 0.000000 13 H 5.143278 3.752167 0.000000 14 H 4.435209 2.584960 1.822497 0.000000 15 H 3.725495 3.521269 3.596412 2.528078 0.000000 16 H 4.212220 4.762129 3.802256 3.596333 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): 4.6216473 3.2268809 2.1807203 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 225.2252625840 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) = -231.673209061 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.97D-02 4.65D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.43D-03 1.63D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.36D-05 8.58D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.36D-07 5.68D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.09D-10 3.57D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.67D-12 2.36D-07. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181998 -0.001047474 -0.000132505 2 6 0.001371019 -0.000249358 0.000428006 3 6 0.007683299 0.001159399 -0.000192372 4 6 -0.007683201 0.001159084 -0.000193161 5 6 -0.001371078 -0.000249606 0.000427755 6 6 0.000181973 -0.001046974 -0.000131635 7 1 -0.000020431 -0.000049425 -0.000072763 8 1 -0.000060395 0.000008750 0.000070253 9 1 0.000060368 0.000008680 0.000070239 10 1 0.000020437 -0.000137345 -0.000014053 11 1 0.000020513 -0.000049430 -0.000072524 12 1 -0.000020525 -0.000137557 -0.000014157 13 1 0.000889843 0.000243254 -0.000039266 14 1 0.000853219 0.000072403 -0.000047194 15 1 -0.000853203 0.000072401 -0.000047268 16 1 -0.000889841 0.000243196 -0.000039357 ------------------------------------------------------------------- Cartesian Forces: Max 0.007683299 RMS 0.001649620 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 = 5.81126 # 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 0.795815 1.200507 -0.202978 2 6 0 1.400523 -0.029764 0.429591 3 6 0 1.557724 -1.175668 -0.195347 4 6 0 -1.557654 -1.175737 -0.195419 5 6 0 -1.400524 -0.029854 0.429573 6 6 0 -0.795884 1.200489 -0.202926 7 1 0 1.144663 2.086599 0.312491 8 1 0 1.648335 0.041987 1.473940 9 1 0 -1.648349 0.041832 1.473923 10 1 0 -1.130205 1.275530 -1.230449 11 1 0 -1.144721 2.086522 0.312650 12 1 0 1.130070 1.275457 -1.230529 13 1 0 1.937477 -2.047197 0.303003 14 1 0 1.299604 -1.297012 -1.230973 15 1 0 -1.299519 -1.297022 -1.231048 16 1 0 -1.937360 -2.047310 0.302891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509763 0.000000 3 C 2.495350 1.314669 0.000000 4 C 3.344460 3.233373 3.115379 0.000000 5 C 2.595730 2.801047 3.233365 1.314669 0.000000 6 C 1.591699 2.595728 3.344495 2.495356 1.509764 7 H 1.082849 2.134987 3.327296 4.266536 3.312259 8 H 2.209302 1.075743 2.068191 3.814182 3.223571 9 H 3.182524 3.223565 3.814141 2.068188 1.075743 10 H 2.184234 3.296075 3.782165 2.694942 2.129031 11 H 2.194670 3.312192 4.266516 3.327309 2.134983 12 H 1.083146 2.129025 2.694903 3.782019 3.296010 13 H 3.479510 2.091501 1.073372 3.636455 3.902300 14 H 2.747395 2.091309 1.074184 3.041546 3.413765 15 H 3.418333 3.413779 3.041585 1.074184 2.091310 16 H 4.274865 3.902308 3.636429 1.073372 2.091500 6 7 8 9 10 6 C 0.000000 7 H 2.194668 0.000000 8 H 3.182485 2.404804 0.000000 9 H 2.209300 3.651152 3.296684 0.000000 10 H 1.083146 2.865924 4.068861 3.017302 0.000000 11 H 1.082849 2.289385 3.651011 2.404777 1.743293 12 H 2.184235 1.743294 3.017316 4.068845 2.260275 13 H 4.274890 4.209146 2.412340 4.311988 4.775214 14 H 3.418400 3.722245 3.038270 4.218932 3.538636 15 H 2.747407 4.450329 4.218975 3.038269 2.578118 16 H 3.479514 5.156371 4.312045 2.412335 3.747519 11 12 13 14 15 11 H 0.000000 12 H 2.865991 0.000000 13 H 5.156324 3.747487 0.000000 14 H 4.450371 2.578050 1.822839 0.000000 15 H 3.722276 3.538439 3.659811 2.599123 0.000000 16 H 4.209150 4.775069 3.874837 3.659730 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): 4.6414896 3.1710897 2.1610691 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 224.7931603320 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) = -231.674225591 A.U. after 9 cycles Convg = 0.8963D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.95D-02 4.60D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.39D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.35D-05 8.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.36D-07 5.70D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.97D-10 3.77D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.73D-12 2.33D-07. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131026 -0.000962665 -0.000165794 2 6 0.001069099 -0.000301203 0.000406934 3 6 0.006755180 0.001154014 -0.000156136 4 6 -0.006755067 0.001153787 -0.000156977 5 6 -0.001069145 -0.000301454 0.000406731 6 6 0.000130973 -0.000962144 -0.000164833 7 1 -0.000014919 -0.000045469 -0.000072720 8 1 -0.000118033 -0.000019766 0.000064829 9 1 0.000118012 -0.000019841 0.000064820 10 1 0.000016432 -0.000132258 -0.000016298 11 1 0.000015004 -0.000045471 -0.000072463 12 1 -0.000016533 -0.000132480 -0.000016410 13 1 0.000747347 0.000207016 -0.000021449 14 1 0.000807524 0.000100478 -0.000039302 15 1 -0.000807509 0.000100492 -0.000039381 16 1 -0.000747339 0.000206962 -0.000021552 ------------------------------------------------------------------- Cartesian Forces: Max 0.006755180 RMS 0.001452977 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 = 6.10192 # 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 0.795319 1.196697 -0.203716 2 6 0 1.404135 -0.030399 0.431587 3 6 0 1.584108 -1.171491 -0.196247 4 6 0 -1.584037 -1.171561 -0.196322 5 6 0 -1.404136 -0.030490 0.431567 6 6 0 -0.795388 1.196682 -0.203660 7 1 0 1.144046 2.084558 0.308979 8 1 0 1.641296 0.041078 1.478482 9 1 0 -1.641311 0.040919 1.478464 10 1 0 -1.129590 1.269144 -1.231416 11 1 0 -1.144100 2.084481 0.309150 12 1 0 1.129450 1.269060 -1.231502 13 1 0 1.971787 -2.039216 0.302606 14 1 0 1.337498 -1.292459 -1.234893 15 1 0 -1.337412 -1.292468 -1.234972 16 1 0 -1.971670 -2.039332 0.302489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509978 0.000000 3 C 2.496109 1.314783 0.000000 4 C 3.357088 3.259707 3.168145 0.000000 5 C 2.597533 2.808271 3.259699 1.314783 0.000000 6 C 1.590707 2.597531 3.357126 2.496116 1.509979 7 H 1.082942 2.134414 3.324268 4.277860 3.313863 8 H 2.209281 1.075799 2.068408 3.831219 3.221150 9 H 3.178477 3.221145 3.831177 2.068405 1.075799 10 H 2.183276 3.297598 3.793736 2.689792 2.128365 11 H 2.193750 3.313791 4.277838 3.324283 2.134410 12 H 1.083155 2.128359 2.689750 3.793579 3.297527 13 H 3.480169 2.091461 1.073358 3.694001 3.930454 14 H 2.748306 2.091504 1.074354 3.103001 3.447639 15 H 3.436273 3.447653 3.103041 1.074354 2.091505 16 H 4.287699 3.930462 3.693974 1.073358 2.091460 6 7 8 9 10 6 C 0.000000 7 H 2.193747 0.000000 8 H 3.178435 2.406409 0.000000 9 H 2.209279 3.647241 3.282607 0.000000 10 H 1.083155 2.864811 4.065649 3.018914 0.000000 11 H 1.082941 2.288146 3.647090 2.406379 1.743080 12 H 2.183277 1.743081 3.018930 4.065632 2.259040 13 H 4.287727 4.206032 2.412371 4.331753 4.787172 14 H 3.436345 3.718227 3.038588 4.244232 3.556452 15 H 2.748319 4.466063 4.244276 3.038587 2.570031 16 H 3.480174 5.168578 4.331812 2.412364 3.742723 11 12 13 14 15 11 H 0.000000 12 H 2.864882 0.000000 13 H 5.168527 3.742688 0.000000 14 H 4.466108 2.569956 1.823150 0.000000 15 H 3.718261 3.556240 3.724592 2.674910 0.000000 16 H 4.206038 4.787017 3.943457 3.724507 1.823150 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6624599 3.1175637 2.1423806 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 224.3865608604 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) = -231.675126965 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.93D-02 4.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.34D-03 1.58D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.34D-05 8.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.36D-07 5.72D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.84D-10 3.95D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.78D-12 2.42D-07. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098370 -0.000875735 -0.000195992 2 6 0.000774414 -0.000355851 0.000383700 3 6 0.005958163 0.001146113 -0.000121285 4 6 -0.005958038 0.001145967 -0.000122189 5 6 -0.000774441 -0.000356112 0.000383537 6 6 0.000098285 -0.000875185 -0.000194934 7 1 -0.000010246 -0.000042100 -0.000071054 8 1 -0.000170644 -0.000046755 0.000051422 9 1 0.000170631 -0.000046837 0.000051416 10 1 0.000012193 -0.000125840 -0.000017577 11 1 0.000010335 -0.000042099 -0.000070777 12 1 -0.000012307 -0.000126074 -0.000017696 13 1 0.000629169 0.000175431 -0.000006310 14 1 0.000767270 0.000124836 -0.000022876 15 1 -0.000767258 0.000124865 -0.000022960 16 1 -0.000629155 0.000175377 -0.000006425 ------------------------------------------------------------------- Cartesian Forces: Max 0.005958163 RMS 0.001284584 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 6.39256 # 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 0.794887 1.192824 -0.204669 2 6 0 1.406844 -0.031306 0.433704 3 6 0 1.610280 -1.166946 -0.197067 4 6 0 -1.610209 -1.167017 -0.197147 5 6 0 -1.406845 -0.031398 0.433684 6 6 0 -0.794956 1.192811 -0.204608 7 1 0 1.143601 2.082434 0.305191 8 1 0 1.630837 0.038917 1.483645 9 1 0 -1.630851 0.038754 1.483627 10 1 0 -1.129125 1.262379 -1.232580 11 1 0 -1.143649 2.082356 0.305378 12 1 0 1.128978 1.262282 -1.232674 13 1 0 2.004072 -2.031382 0.302684 14 1 0 1.377733 -1.286431 -1.239279 15 1 0 -1.377646 -1.286437 -1.239363 16 1 0 -2.003954 -2.031501 0.302559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510135 0.000000 3 C 2.496685 1.314890 0.000000 4 C 3.369480 3.284878 3.220490 0.000000 5 C 2.598815 2.813689 3.284869 1.314890 0.000000 6 C 1.589843 2.598813 3.369521 2.496694 1.510136 7 H 1.083035 2.133942 3.320922 4.288910 3.315052 8 H 2.209235 1.075863 2.068653 3.844960 3.214790 9 H 3.172764 3.214785 3.844916 2.068649 1.075863 10 H 2.182490 3.298676 3.805030 2.684312 2.127775 11 H 2.193021 3.314974 4.288887 3.320939 2.133938 12 H 1.083160 2.127768 2.684265 3.804860 3.298599 13 H 3.480666 2.091447 1.073346 3.749665 3.956192 14 H 2.748969 2.091664 1.074505 3.166717 3.482498 15 H 3.455029 3.482513 3.166760 1.074505 2.091665 16 H 4.299658 3.956200 3.749636 1.073346 2.091445 6 7 8 9 10 6 C 0.000000 7 H 2.193018 0.000000 8 H 3.172718 2.408757 0.000000 9 H 2.209232 3.641830 3.261688 0.000000 10 H 1.083160 2.864003 4.061050 3.021055 0.000000 11 H 1.083035 2.287251 3.641666 2.408724 1.742954 12 H 2.182492 1.742955 3.021071 4.061031 2.258103 13 H 4.299689 4.202844 2.412491 4.346580 4.798210 14 H 3.455107 3.713416 3.038902 4.268713 3.575027 15 H 2.748985 4.482369 4.268760 3.038901 2.560913 16 H 3.480672 5.179919 4.346642 2.412484 3.737863 11 12 13 14 15 11 H 0.000000 12 H 2.864081 0.000000 13 H 5.179865 3.737825 0.000000 14 H 4.482417 2.560832 1.823432 0.000000 15 H 3.713455 3.574798 3.790629 2.755379 0.000000 16 H 4.202850 4.798042 4.008026 3.790540 1.823432 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6844646 3.0666171 2.1247744 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 224.0093037340 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) = -231.675932032 A.U. after 10 cycles Convg = 0.4937D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.91D-02 4.51D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.29D-03 1.56D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.33D-05 8.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.36D-07 5.74D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.84D-10 4.11D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.83D-12 2.56D-07. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077867 -0.000791947 -0.000221089 2 6 0.000507252 -0.000409906 0.000358023 3 6 0.005279101 0.001136898 -0.000087754 4 6 -0.005278969 0.001136827 -0.000088733 5 6 -0.000507254 -0.000410183 0.000357893 6 6 0.000077748 -0.000791362 -0.000219926 7 1 -0.000006429 -0.000039231 -0.000068158 8 1 -0.000215810 -0.000071677 0.000029553 9 1 0.000215810 -0.000071770 0.000029546 10 1 0.000008049 -0.000118555 -0.000018023 11 1 0.000006524 -0.000039227 -0.000067858 12 1 -0.000008179 -0.000118804 -0.000018150 13 1 0.000532071 0.000148444 0.000005558 14 1 0.000731637 0.000146029 0.000001886 15 1 -0.000731634 0.000146075 0.000001800 16 1 -0.000532049 0.000148389 0.000005431 ------------------------------------------------------------------- Cartesian Forces: Max 0.005279101 RMS 0.001142703 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 6.68318 # 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 0.794493 1.188934 -0.205839 2 6 0 1.408541 -0.032516 0.435896 3 6 0 1.636162 -1.162049 -0.197769 4 6 0 -1.636090 -1.162121 -0.197854 5 6 0 -1.408542 -0.032609 0.435876 6 6 0 -0.794564 1.188924 -0.205771 7 1 0 1.143329 2.080215 0.301214 8 1 0 1.616909 0.035420 1.489270 9 1 0 -1.616924 0.035250 1.489252 10 1 0 -1.128840 1.255348 -1.233918 11 1 0 -1.143370 2.080137 0.301420 12 1 0 1.128685 1.255235 -1.234021 13 1 0 2.034339 -2.023728 0.303248 14 1 0 1.420156 -1.278922 -1.243966 15 1 0 -1.420070 -1.278925 -1.244055 16 1 0 -2.034218 -2.023850 0.303114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510238 0.000000 3 C 2.497117 1.314986 0.000000 4 C 3.381606 3.308689 3.272252 0.000000 5 C 2.599487 2.817084 3.308680 1.314986 0.000000 6 C 1.589057 2.599485 3.381651 2.497126 1.510240 7 H 1.083130 2.133567 3.317250 4.299648 3.315751 8 H 2.209152 1.075932 2.068914 3.855191 3.204313 9 H 3.165320 3.204308 3.855144 2.068910 1.075932 10 H 2.181873 3.299269 3.816104 2.678597 2.127270 11 H 2.192457 3.315665 4.299623 3.317270 2.133562 12 H 1.083161 2.127262 2.678547 3.815918 3.299184 13 H 3.481032 2.091445 1.073337 3.803356 3.979394 14 H 2.749450 2.091793 1.074637 3.232435 3.518053 15 H 3.474552 3.518069 3.232480 1.074637 2.091795 16 H 4.310757 3.979401 3.803324 1.073337 2.091444 6 7 8 9 10 6 C 0.000000 7 H 2.192455 0.000000 8 H 3.165270 2.411833 0.000000 9 H 2.209150 3.634874 3.233833 0.000000 10 H 1.083161 2.863527 4.055011 3.023659 0.000000 11 H 1.083129 2.286699 3.634693 2.411796 1.742914 12 H 2.181875 1.742915 3.023677 4.054990 2.257525 13 H 4.310791 4.199553 2.412672 4.356342 4.808422 14 H 3.474636 3.707832 3.039208 4.292014 3.594441 15 H 2.749467 4.499187 4.292064 3.039207 2.550972 16 H 3.481038 5.190391 4.356408 2.412665 3.733004 11 12 13 14 15 11 H 0.000000 12 H 2.863612 0.000000 13 H 5.190332 3.732961 0.000000 14 H 4.499240 2.550884 1.823685 0.000000 15 H 3.707877 3.594192 3.857696 2.840226 0.000000 16 H 4.199562 4.808236 4.068557 3.857600 1.823685 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7074500 3.0184300 2.1083027 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 223.6637648758 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) = -231.676657570 A.U. after 10 cycles Convg = 0.3841D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.89D-02 4.46D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.24D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.32D-05 8.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.36D-07 5.76D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.85D-10 4.26D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.87D-12 2.69D-07. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065410 -0.000714889 -0.000239554 2 6 0.000280603 -0.000460382 0.000329308 3 6 0.004705676 0.001126307 -0.000055812 4 6 -0.004705542 0.001126304 -0.000056880 5 6 -0.000280572 -0.000460691 0.000329205 6 6 0.000065256 -0.000714263 -0.000238275 7 1 -0.000003461 -0.000036795 -0.000064246 8 1 -0.000251546 -0.000093794 0.000000210 9 1 0.000251561 -0.000093901 0.000000196 10 1 0.000004208 -0.000110724 -0.000017796 11 1 0.000003563 -0.000036788 -0.000063920 12 1 -0.000004355 -0.000110990 -0.000017933 13 1 0.000453116 0.000126235 0.000013927 14 1 0.000698412 0.000164065 0.000033933 15 1 -0.000698421 0.000164129 0.000033848 16 1 -0.000453088 0.000126176 0.000013787 ------------------------------------------------------------------- Cartesian Forces: Max 0.004705676 RMS 0.001024963 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 6.97381 # 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 0.794119 1.185063 -0.207209 2 6 0 1.409215 -0.034043 0.438099 3 6 0 1.661691 -1.156824 -0.198314 4 6 0 -1.661618 -1.156895 -0.198405 5 6 0 -1.409216 -0.034138 0.438078 6 6 0 -0.794190 1.185057 -0.207134 7 1 0 1.143215 2.077886 0.297149 8 1 0 1.599729 0.030574 1.495128 9 1 0 -1.599742 0.030396 1.495110 10 1 0 -1.128750 1.248176 -1.235394 11 1 0 -1.143250 2.077807 0.297377 12 1 0 1.128585 1.248044 -1.235508 13 1 0 2.062694 -2.016268 0.304274 14 1 0 1.464473 -1.269984 -1.248735 15 1 0 -1.464387 -1.269982 -1.248832 16 1 0 -2.062571 -2.016393 0.304130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510293 0.000000 3 C 2.497438 1.315068 0.000000 4 C 3.393449 3.331059 3.323309 0.000000 5 C 2.599526 2.818431 3.331049 1.315068 0.000000 6 C 1.588310 2.599524 3.393499 2.497448 1.510295 7 H 1.083225 2.133276 3.313254 4.310044 3.315933 8 H 2.209028 1.076003 2.069179 3.861933 3.189873 9 H 3.156219 3.189867 3.861881 2.069175 1.076003 10 H 2.181416 3.299384 3.827025 2.672763 2.126852 11 H 2.192030 3.315839 4.310016 3.313277 2.133271 12 H 1.083159 2.126843 2.672708 3.826820 3.299290 13 H 3.481295 2.091449 1.073332 3.855089 4.000112 14 H 2.749802 2.091892 1.074748 3.299762 3.553975 15 H 3.494721 3.553993 3.299811 1.074748 2.091894 16 H 4.321050 4.000119 3.855053 1.073332 2.091447 6 7 8 9 10 6 C 0.000000 7 H 2.192028 0.000000 8 H 3.156165 2.415584 0.000000 9 H 2.209025 3.626451 3.199471 0.000000 10 H 1.083159 2.863378 4.047581 3.026628 0.000000 11 H 1.083225 2.286465 3.626252 2.415542 1.742953 12 H 2.181418 1.742954 3.026646 4.047557 2.257335 13 H 4.321088 4.196140 2.412889 4.361234 4.817934 14 H 3.494813 3.701513 3.039495 4.313825 3.614708 15 H 2.749821 4.516400 4.313881 3.039494 2.540463 16 H 3.481302 5.200023 4.361306 2.412880 3.728212 11 12 13 14 15 11 H 0.000000 12 H 2.863472 0.000000 13 H 5.199959 3.728166 0.000000 14 H 4.516457 2.540367 1.823908 0.000000 15 H 3.701565 3.614434 3.925478 2.928860 0.000000 16 H 4.196150 4.817729 4.125265 3.925373 1.823909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7314224 2.9730078 2.0929313 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 223.3504020422 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) = -231.677317695 A.U. after 10 cycles Convg = 0.2828D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.87D-02 4.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.18D-03 1.51D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.31D-05 8.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.35D-07 5.76D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.85D-10 4.39D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.92D-12 2.79D-07. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058074 -0.000646346 -0.000250478 2 6 0.000101676 -0.000504380 0.000296781 3 6 0.004223013 0.001113267 -0.000024946 4 6 -0.004222887 0.001113330 -0.000026120 5 6 -0.000101604 -0.000504737 0.000296701 6 6 0.000057885 -0.000645676 -0.000249070 7 1 -0.000001317 -0.000034802 -0.000059495 8 1 -0.000276076 -0.000112255 -0.000034001 9 1 0.000276111 -0.000112379 -0.000034030 10 1 0.000000839 -0.000102495 -0.000017034 11 1 0.000001426 -0.000034793 -0.000059139 12 1 -0.000001005 -0.000102780 -0.000017183 13 1 0.000389854 0.000108557 0.000019030 14 1 0.000666075 0.000178455 0.000070094 15 1 -0.000666099 0.000178540 0.000070016 16 1 -0.000389818 0.000108493 0.000018873 ------------------------------------------------------------------- Cartesian Forces: Max 0.004223013 RMS 0.000927801 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 = 7.26444 # 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 0.793751 1.181233 -0.208749 2 6 0 1.408949 -0.035885 0.440241 3 6 0 1.686842 -1.151301 -0.198667 4 6 0 -1.686768 -1.151371 -0.198766 5 6 0 -1.408950 -0.035982 0.440219 6 6 0 -0.793824 1.181231 -0.208665 7 1 0 1.143235 2.075434 0.293103 8 1 0 1.579743 0.024438 1.500958 9 1 0 -1.579754 0.024251 1.500940 10 1 0 -1.128853 1.240994 -1.236968 11 1 0 -1.143261 2.075354 0.293357 12 1 0 1.128675 1.240841 -1.237095 13 1 0 2.089355 -2.008984 0.305712 14 1 0 1.510321 -1.259724 -1.253351 15 1 0 -1.510237 -1.259715 -1.253456 16 1 0 -2.089229 -2.009113 0.305556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510309 0.000000 3 C 2.497684 1.315135 0.000000 4 C 3.405014 3.352030 3.373610 0.000000 5 C 2.598974 2.817899 3.352020 1.315134 0.000000 6 C 1.587575 2.598973 3.405071 2.497696 1.510311 7 H 1.083323 2.133054 3.308952 4.320084 3.315625 8 H 2.208858 1.076072 2.069434 3.865448 3.171924 9 H 3.145659 3.171915 3.865389 2.069430 1.076072 10 H 2.181104 3.299074 3.837874 2.666935 2.126518 11 H 2.191707 3.315521 4.320054 3.308979 2.133049 12 H 1.083154 2.126508 2.666875 3.837646 3.298970 13 H 3.481486 2.091451 1.073329 3.905010 4.018578 14 H 2.750079 2.091963 1.074836 3.368274 3.589967 15 H 3.515395 3.589989 3.368330 1.074836 2.091965 16 H 4.330634 4.018585 3.904970 1.073329 2.091449 6 7 8 9 10 6 C 0.000000 7 H 2.191704 0.000000 8 H 3.145600 2.419925 0.000000 9 H 2.208855 3.616751 3.159497 0.000000 10 H 1.083154 2.863528 4.038903 3.029837 0.000000 11 H 1.083323 2.286496 3.616532 2.419877 1.743060 12 H 2.181106 1.743061 3.029856 4.038875 2.257529 13 H 4.330678 4.192585 2.413115 4.361763 4.826912 14 H 3.515496 3.694530 3.039754 4.333967 3.635808 15 H 2.750101 4.533870 4.334031 3.039753 2.529678 16 H 3.481493 5.208887 4.361843 2.413105 3.723559 11 12 13 14 15 11 H 0.000000 12 H 2.863632 0.000000 13 H 5.208817 3.723509 0.000000 14 H 4.533933 2.529574 1.824101 0.000000 15 H 3.694589 3.635506 3.993679 3.020558 0.000000 16 H 4.192597 4.826684 4.178585 3.993562 1.824102 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7564399 2.9301715 2.0785357 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 223.0674203451 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) = -231.677923479 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.85D-02 4.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.12D-03 1.49D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.30D-05 8.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.35D-07 5.77D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.85D-10 4.51D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.96D-12 2.89D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053633 -0.000586843 -0.000253751 2 6 -0.000028139 -0.000540132 0.000259633 3 6 0.003817263 0.001096824 0.000005019 4 6 -0.003817153 0.001096953 0.000003720 5 6 0.000028265 -0.000540559 0.000259571 6 6 0.000053410 -0.000586127 -0.000252199 7 1 0.000000054 -0.000033188 -0.000054075 8 1 -0.000288855 -0.000126505 -0.000069542 9 1 0.000288913 -0.000126652 -0.000069595 10 1 -0.000001913 -0.000094031 -0.000015901 11 1 0.000000063 -0.000033177 -0.000053685 12 1 0.000001727 -0.000094339 -0.000016065 13 1 0.000339756 0.000095011 0.000021551 14 1 0.000632180 0.000188859 0.000107004 15 1 -0.000632225 0.000188967 0.000106943 16 1 -0.000339714 0.000094940 0.000021374 ------------------------------------------------------------------- Cartesian Forces: Max 0.003817263 RMS 0.000847408 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 = 7.55509 # 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 0.793381 1.177447 -0.210419 2 6 0 1.407904 -0.038026 0.442251 3 6 0 1.711636 -1.145508 -0.198800 4 6 0 -1.711562 -1.145578 -0.198908 5 6 0 -1.407903 -0.038126 0.442229 6 6 0 -0.793455 1.177450 -0.210324 7 1 0 1.143353 2.072840 0.289174 8 1 0 1.557557 0.017132 1.506499 9 1 0 -1.557563 0.016932 1.506481 10 1 0 -1.129133 1.233916 -1.238594 11 1 0 -1.143368 2.072759 0.289460 12 1 0 1.128940 1.233738 -1.238738 13 1 0 2.114640 -2.001830 0.307494 14 1 0 1.557292 -1.248289 -1.257586 15 1 0 -1.557211 -1.248270 -1.257701 16 1 0 -2.114510 -2.001964 0.307323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510295 0.000000 3 C 2.497889 1.315187 0.000000 4 C 3.416331 3.371768 3.423198 0.000000 5 C 2.597926 2.815807 3.371756 1.315187 0.000000 6 C 1.586836 2.597926 3.416394 2.497901 1.510298 7 H 1.083422 2.132880 3.304366 4.329778 3.314893 8 H 2.208643 1.076133 2.069666 3.866193 3.151139 9 H 3.133924 3.151127 3.866124 2.069662 1.076133 10 H 2.180916 3.298429 3.848740 2.661234 2.126258 11 H 2.191452 3.314777 4.329745 3.304397 2.132875 12 H 1.083147 2.126248 2.661169 3.848485 3.298312 13 H 3.481632 2.091449 1.073328 3.953408 4.035170 14 H 2.750329 2.092008 1.074901 3.437550 3.625775 15 H 3.536408 3.625801 3.437614 1.074901 2.092010 16 H 4.339647 4.035177 3.953362 1.073328 2.091447 6 7 8 9 10 6 C 0.000000 7 H 2.191449 0.000000 8 H 3.133860 2.424744 0.000000 9 H 2.208639 3.606043 3.115121 0.000000 10 H 1.083147 2.863924 4.029194 3.033157 0.000000 11 H 1.083422 2.286721 3.605799 2.424690 1.743218 12 H 2.180918 1.743220 3.033178 4.029161 2.258073 13 H 4.339698 4.188875 2.413330 4.358675 4.835547 14 H 3.536520 3.686965 3.039976 4.352375 3.657674 15 H 2.750353 4.551444 4.352451 3.039974 2.518902 16 H 3.481640 5.217090 4.358767 2.413319 3.719106 11 12 13 14 15 11 H 0.000000 12 H 2.864041 0.000000 13 H 5.217013 3.719051 0.000000 14 H 4.551513 2.518789 1.824263 0.000000 15 H 3.687033 3.657339 4.062042 3.114503 0.000000 16 H 4.188890 4.835291 4.229151 4.061908 1.824264 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7826187 2.8895876 2.0649210 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 222.8111748894 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) = -231.678482970 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.83D-02 4.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.06D-03 1.46D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.30D-05 8.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.35D-07 5.76D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.86D-10 4.62D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.00D-12 2.97D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050638 -0.000536027 -0.000249942 2 6 -0.000110887 -0.000566496 0.000217973 3 6 0.003472707 0.001076247 0.000034104 4 6 -0.003472624 0.001076443 0.000032660 5 6 0.000111076 -0.000567020 0.000217922 6 6 0.000050381 -0.000535262 -0.000248223 7 1 0.000000780 -0.000031897 -0.000048216 8 1 -0.000289869 -0.000136221 -0.000102863 9 1 0.000289953 -0.000136396 -0.000102951 10 1 -0.000004004 -0.000085424 -0.000014547 11 1 -0.000000651 -0.000031885 -0.000047786 12 1 0.000003796 -0.000085758 -0.000014729 13 1 0.000300486 0.000084883 0.000022314 14 1 0.000595974 0.000194937 0.000141103 15 1 -0.000596044 0.000195072 0.000141069 16 1 -0.000300436 0.000084806 0.000022113 ------------------------------------------------------------------- Cartesian Forces: Max 0.003472707 RMS 0.000779605 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 7.84576 # 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 1.173693 -0.212177 2 6 0 1.406284 -0.040441 0.444069 3 6 0 1.736133 -1.139474 -0.198698 4 6 0 -1.736059 -1.139542 -0.198816 5 6 0 -1.406282 -0.040545 0.444047 6 6 0 -0.793082 1.173702 -0.212069 7 1 0 1.143530 2.070091 0.285444 8 1 0 1.533854 0.008810 1.511528 9 1 0 -1.533852 0.008594 1.511511 10 1 0 -1.129561 1.227036 -1.240235 11 1 0 -1.143534 2.070007 0.285768 12 1 0 1.129350 1.226828 -1.240398 13 1 0 2.138921 -1.994738 0.309554 14 1 0 1.604997 -1.235846 -1.261250 15 1 0 -1.604922 -1.235815 -1.261378 16 1 0 -2.138786 -1.994877 0.309365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510262 0.000000 3 C 2.498082 1.315227 0.000000 4 C 3.427449 3.390523 3.472192 0.000000 5 C 2.596511 2.812566 3.390507 1.315227 0.000000 6 C 1.586088 2.596511 3.427520 2.498095 1.510264 7 H 1.083523 2.132732 3.299526 4.339157 3.313831 8 H 2.208386 1.076183 2.069866 3.864754 3.128314 9 H 3.121350 3.128296 3.864670 2.069861 1.076183 10 H 2.180829 3.297558 3.859712 2.655764 2.126062 11 H 2.191235 3.313702 4.339119 3.299563 2.132725 12 H 1.083138 2.126050 2.655693 3.859426 3.297425 13 H 3.481759 2.091442 1.073329 4.000658 4.050361 14 H 2.750594 2.092031 1.074943 3.507235 3.661228 15 H 3.557613 3.661261 3.507310 1.074944 2.092034 16 H 4.348246 4.050369 4.000605 1.073329 2.091439 6 7 8 9 10 6 C 0.000000 7 H 2.191232 0.000000 8 H 3.121280 2.429920 0.000000 9 H 2.208381 3.594632 3.067706 0.000000 10 H 1.083138 2.864504 4.018713 3.036472 0.000000 11 H 1.083522 2.287064 3.594360 2.429860 1.743411 12 H 2.180831 1.743412 3.036493 4.018674 2.258911 13 H 4.348303 4.184999 2.413515 4.352849 4.844032 14 H 3.557736 3.678917 3.040153 4.369120 3.680223 15 H 2.750620 4.568989 4.369213 3.040152 2.508396 16 H 3.481768 5.224761 4.352957 2.413503 3.714905 11 12 13 14 15 11 H 0.000000 12 H 2.864635 0.000000 13 H 5.224675 3.714845 0.000000 14 H 4.569065 2.508274 1.824395 0.000000 15 H 3.678995 3.679850 4.130394 3.209920 0.000000 16 H 4.185017 4.843744 4.277706 4.130239 1.824396 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8101083 2.8508246 2.0518502 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 222.5766509718 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) = -231.679001585 A.U. after 10 cycles Convg = 0.2729D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.81D-02 4.30D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.99D-03 1.43D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.29D-05 8.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.34D-07 5.74D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.90D-10 4.72D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.04D-12 3.06D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048040 -0.000493168 -0.000240169 2 6 -0.000151492 -0.000583285 0.000172678 3 6 0.003174996 0.001051508 0.000061908 4 6 -0.003174951 0.001051777 0.000060295 5 6 0.000151758 -0.000583937 0.000172632 6 6 0.000047748 -0.000492345 -0.000238254 7 1 0.000000980 -0.000030868 -0.000042186 8 1 -0.000280236 -0.000141517 -0.000131184 9 1 0.000280350 -0.000141728 -0.000131322 10 1 -0.000005407 -0.000076848 -0.000013102 11 1 -0.000000838 -0.000030858 -0.000041710 12 1 0.000005173 -0.000077214 -0.000013307 13 1 0.000269912 0.000077413 0.000022120 14 1 0.000556848 0.000196788 0.000169853 15 1 -0.000556944 0.000196955 0.000169857 16 1 -0.000269857 0.000077325 0.000021891 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174996 RMS 0.000720752 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 = 8.13644 # 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 0.792626 1.169950 -0.213981 2 6 0 1.404317 -0.043097 0.445647 3 6 0 1.760419 -1.133215 -0.198352 4 6 0 -1.760344 -1.133282 -0.198484 5 6 0 -1.404312 -0.043206 0.445625 6 6 0 -0.792704 1.169966 -0.213857 7 1 0 1.143728 2.067170 0.281970 8 1 0 1.509320 -0.000357 1.515879 9 1 0 -1.509308 -0.000594 1.515862 10 1 0 -1.130105 1.220413 -1.241858 11 1 0 -1.143717 2.067083 0.282339 12 1 0 1.129871 1.220170 -1.242044 13 1 0 2.162585 -1.987625 0.311827 14 1 0 1.653082 -1.222562 -1.264207 15 1 0 -1.653016 -1.222515 -1.264349 16 1 0 -2.162444 -1.987771 0.311615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510218 0.000000 3 C 2.498287 1.315258 0.000000 4 C 3.438426 3.408591 3.520763 0.000000 5 C 2.594872 2.808630 3.408570 1.315257 0.000000 6 C 1.585330 2.594874 3.438505 2.498302 1.510220 7 H 1.083625 2.132586 3.294462 4.348260 3.312548 8 H 2.208095 1.076220 2.070026 3.861770 3.104277 9 H 3.108284 3.104252 3.861668 2.070020 1.076220 10 H 2.180819 3.296578 3.870865 2.650606 2.125916 11 H 2.191029 3.312403 4.348216 3.294504 2.132579 12 H 1.083129 2.125903 2.650529 3.870542 3.296426 13 H 3.481888 2.091428 1.073330 4.047184 4.064656 14 H 2.750904 2.092038 1.074965 3.577040 3.696223 15 H 3.578872 3.696269 3.577130 1.074966 2.092041 16 H 4.356592 4.064666 4.047120 1.073330 2.091425 6 7 8 9 10 6 C 0.000000 7 H 2.191025 0.000000 8 H 3.108209 2.435335 0.000000 9 H 2.208090 3.582839 3.018629 0.000000 10 H 1.083129 2.865198 4.007737 3.039684 0.000000 11 H 1.083624 2.287445 3.582533 2.435267 1.743621 12 H 2.180821 1.743622 3.039705 4.007689 2.259975 13 H 4.356657 4.180948 2.413656 4.345204 4.852551 14 H 3.579007 3.670482 3.040285 4.384370 3.703344 15 H 2.750933 4.586383 4.384485 3.040283 2.498368 16 H 3.481897 5.232036 4.345333 2.413643 3.710991 11 12 13 14 15 11 H 0.000000 12 H 2.865346 0.000000 13 H 5.231938 3.710924 0.000000 14 H 4.586465 2.498235 1.824499 0.000000 15 H 3.670571 3.702926 4.198635 3.306098 0.000000 16 H 4.180970 4.852224 4.325029 4.198452 1.824500 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8390842 2.8134173 2.0390782 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 222.3582648506 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) = -231.679482705 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.78D-02 4.26D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.92D-03 1.41D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.28D-05 8.46D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.34D-07 5.71D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.95D-10 4.81D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.04D-12 3.11D-07. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045268 -0.000457194 -0.000225755 2 6 -0.000156445 -0.000590712 0.000125466 3 6 0.002911314 0.001022591 0.000087810 4 6 -0.002911315 0.001022942 0.000085999 5 6 0.000156799 -0.000591528 0.000125415 6 6 0.000044941 -0.000456303 -0.000223602 7 1 0.000000787 -0.000030004 -0.000036263 8 1 -0.000261706 -0.000142737 -0.000152812 9 1 0.000261851 -0.000142992 -0.000153014 10 1 -0.000006160 -0.000068493 -0.000011664 11 1 -0.000000629 -0.000029999 -0.000035730 12 1 0.000005895 -0.000068897 -0.000011898 13 1 0.000246056 0.000071864 0.000021592 14 1 0.000514979 0.000194747 0.000191537 15 1 -0.000515104 0.000194952 0.000191591 16 1 -0.000245995 0.000071764 0.000021328 ------------------------------------------------------------------- Cartesian Forces: Max 0.002911315 RMS 0.000667884 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 = 8.42713 # 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 0.792244 1.166185 -0.215796 2 6 0 1.402227 -0.045960 0.446957 3 6 0 1.784583 -1.126747 -0.197768 4 6 0 -1.784509 -1.126811 -0.197916 5 6 0 -1.402219 -0.046076 0.446933 6 6 0 -0.792326 1.166208 -0.215654 7 1 0 1.143911 2.064067 0.278780 8 1 0 1.484605 -0.010199 1.519446 9 1 0 -1.484577 -0.010462 1.519429 10 1 0 -1.130725 1.214077 -1.243439 11 1 0 -1.143884 2.063977 0.279204 12 1 0 1.130464 1.213791 -1.243653 13 1 0 2.186003 -1.980405 0.314256 14 1 0 1.701233 -1.208592 -1.266372 15 1 0 -1.701179 -1.208524 -1.266532 16 1 0 -2.185855 -1.980559 0.314018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510171 0.000000 3 C 2.498519 1.315281 0.000000 4 C 3.449319 3.426279 3.569092 0.000000 5 C 2.593155 2.804446 3.426250 1.315281 0.000000 6 C 1.584570 2.593158 3.449409 2.498535 1.510174 7 H 1.083729 2.132423 3.289202 4.357130 3.311157 8 H 2.207783 1.076242 2.070142 3.857882 3.079825 9 H 3.095064 3.079788 3.857754 2.070136 1.076242 10 H 2.180861 3.295600 3.882255 2.645810 2.125807 11 H 2.190810 3.310990 4.357079 3.289251 2.132415 12 H 1.083120 2.125792 2.645725 3.881887 3.295425 13 H 3.482032 2.091409 1.073331 4.093398 4.078550 14 H 2.751279 2.092036 1.074970 3.646736 3.730720 15 H 3.600062 3.730781 3.646845 1.074971 2.092039 16 H 4.364833 4.078563 4.093323 1.073331 2.091405 6 7 8 9 10 6 C 0.000000 7 H 2.190805 0.000000 8 H 3.094982 2.440881 0.000000 9 H 2.207776 3.570971 2.969182 0.000000 10 H 1.083120 2.865939 3.996540 3.042720 0.000000 11 H 1.083728 2.287795 3.570624 2.440804 1.743831 12 H 2.180864 1.743833 3.042742 3.996480 2.261189 13 H 4.364908 4.176717 2.413743 4.336620 4.861257 14 H 3.600212 3.661748 3.040371 4.398362 3.726907 15 H 2.751312 4.603518 4.398508 3.040369 2.488966 16 H 3.482042 5.239044 4.336778 2.413728 3.707381 11 12 13 14 15 11 H 0.000000 12 H 2.866107 0.000000 13 H 5.238931 3.707307 0.000000 14 H 4.603608 2.488821 1.824578 0.000000 15 H 3.661850 3.726437 4.266717 3.402412 0.000000 16 H 4.176743 4.860882 4.371858 4.266500 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): 4.8697275 2.7769215 2.0263779 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 222.1504552998 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) = -231.679928325 A.U. after 10 cycles Convg = 0.2873D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.76D-02 4.23D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.85D-03 1.38D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.27D-05 8.31D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.33D-07 5.67D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.00D-10 4.89D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.07D-12 3.18D-07. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041993 -0.000426846 -0.000208126 2 6 -0.000133462 -0.000589289 0.000078454 3 6 0.002671898 0.000989416 0.000110878 4 6 -0.002671953 0.000989864 0.000108829 5 6 0.000133919 -0.000590313 0.000078392 6 6 0.000041626 -0.000425869 -0.000205680 7 1 0.000000321 -0.000029213 -0.000030684 8 1 -0.000236480 -0.000140451 -0.000167085 9 1 0.000236658 -0.000140759 -0.000167370 10 1 -0.000006319 -0.000060537 -0.000010291 11 1 -0.000000142 -0.000029215 -0.000030079 12 1 0.000006018 -0.000060991 -0.000010562 13 1 0.000226904 0.000067680 0.000021043 14 1 0.000470739 0.000189354 0.000205710 15 1 -0.000470895 0.000189606 0.000205832 16 1 -0.000226839 0.000067564 0.000020739 ------------------------------------------------------------------- Cartesian Forces: Max 0.002671953 RMS 0.000618957 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 = 8.71783 # 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 0.791865 1.162363 -0.217593 2 6 0 1.400222 -0.048997 0.447984 3 6 0 1.808709 -1.120074 -0.196958 4 6 0 -1.808637 -1.120135 -0.197124 5 6 0 -1.400209 -0.049122 0.447959 6 6 0 -0.791950 1.162396 -0.217427 7 1 0 1.144050 2.060775 0.275880 8 1 0 1.460281 -0.020553 1.522181 9 1 0 -1.460233 -0.020852 1.522163 10 1 0 -1.131386 1.208030 -1.244964 11 1 0 -1.144002 2.060679 0.276373 12 1 0 1.131091 1.207691 -1.245213 13 1 0 2.209497 -1.972992 0.316797 14 1 0 1.749171 -1.194072 -1.267715 15 1 0 -1.749134 -1.193977 -1.267895 16 1 0 -2.209340 -1.973156 0.316525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510127 0.000000 3 C 2.498783 1.315302 0.000000 4 C 3.460177 3.443875 3.617346 0.000000 5 C 2.591494 2.800431 3.443836 1.315301 0.000000 6 C 1.583815 2.591499 3.460277 2.498802 1.510130 7 H 1.083833 2.132224 3.283770 4.365808 3.309762 8 H 2.207461 1.076250 2.070214 3.853688 3.055678 9 H 3.081995 3.055627 3.853524 2.070207 1.076250 10 H 2.180933 3.294727 3.893911 2.641399 2.125720 11 H 2.190561 3.309571 4.365746 3.283827 2.132215 12 H 1.083112 2.125702 2.641306 3.893489 3.294523 13 H 3.482198 2.091385 1.073332 4.139671 4.092487 14 H 2.751722 2.092029 1.074961 3.716131 3.764710 15 H 3.621070 3.764793 3.716264 1.074962 2.092033 16 H 4.373098 4.092506 4.139581 1.073332 2.091381 6 7 8 9 10 6 C 0.000000 7 H 2.190556 0.000000 8 H 3.081907 2.446466 0.000000 9 H 2.207453 3.559309 2.920514 0.000000 10 H 1.083112 2.866661 3.985378 3.045535 0.000000 11 H 1.083832 2.288053 3.558912 2.446377 1.744029 12 H 2.180936 1.744030 3.045557 3.985303 2.262476 13 H 4.373184 4.172304 2.413771 4.327895 4.870266 14 H 3.621235 3.652791 3.040415 4.411365 3.750763 15 H 2.751759 4.620300 4.411552 3.040413 2.480278 16 H 3.482209 5.245900 4.328091 2.413755 3.704076 11 12 13 14 15 11 H 0.000000 12 H 2.866856 0.000000 13 H 5.245769 3.703994 0.000000 14 H 4.620397 2.480119 1.824635 0.000000 15 H 3.652908 3.750229 4.334613 3.498306 0.000000 16 H 4.172335 4.869834 4.418837 4.334351 1.824636 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9022099 2.7409520 2.0135578 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 221.9481561156 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) = -231.680339620 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.74D-02 4.19D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.78D-03 1.35D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.26D-05 8.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.33D-07 5.62D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.06D-10 4.96D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.11D-12 3.25D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038132 -0.000400730 -0.000188662 2 6 -0.000090521 -0.000579716 0.000033938 3 6 0.002448709 0.000951902 0.000130471 4 6 -0.002448821 0.000952472 0.000128133 5 6 0.000091095 -0.000581003 0.000033849 6 6 0.000037718 -0.000399642 -0.000185841 7 1 -0.000000290 -0.000028388 -0.000025637 8 1 -0.000206905 -0.000135314 -0.000174156 9 1 0.000207117 -0.000135690 -0.000174544 10 1 -0.000006011 -0.000053166 -0.000009013 11 1 0.000000494 -0.000028400 -0.000024943 12 1 0.000005665 -0.000053684 -0.000009332 13 1 0.000210919 0.000064375 0.000020632 14 1 0.000425099 0.000181219 0.000212311 15 1 -0.000425287 0.000181528 0.000212516 16 1 -0.000210850 0.000064237 0.000020278 ------------------------------------------------------------------- Cartesian Forces: Max 0.002448821 RMS 0.000572515 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 = 9.00852 # 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 0.791493 1.158449 -0.219350 2 6 0 1.398485 -0.052173 0.448729 3 6 0 1.832864 -1.113204 -0.195939 4 6 0 -1.832794 -1.113261 -0.196130 5 6 0 -1.398464 -0.052310 0.448703 6 6 0 -0.791583 1.158493 -0.219154 7 1 0 1.144121 2.057289 0.273255 8 1 0 1.436839 -0.031274 1.524088 9 1 0 -1.436764 -0.031618 1.524067 10 1 0 -1.132052 1.202254 -1.246423 11 1 0 -1.144047 2.057186 0.273836 12 1 0 1.131714 1.201848 -1.246716 13 1 0 2.233326 -1.965313 0.319412 14 1 0 1.796659 -1.179122 -1.268247 15 1 0 -1.796646 -1.178992 -1.268452 16 1 0 -2.233159 -1.965489 0.319099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510090 0.000000 3 C 2.499081 1.315321 0.000000 4 C 3.471036 3.461635 3.665658 0.000000 5 C 2.590009 2.796950 3.461581 1.315320 0.000000 6 C 1.583077 2.590016 3.471149 2.499103 1.510093 7 H 1.083938 2.131977 3.278192 4.374327 3.308464 8 H 2.207144 1.076245 2.070242 3.849720 3.032464 9 H 3.069347 3.032393 3.849509 2.070234 1.076245 10 H 2.181014 3.294047 3.905840 2.637378 2.125643 11 H 2.190269 3.308240 4.374250 3.278257 2.131966 12 H 1.083104 2.125622 2.637273 3.905351 3.293806 13 H 3.482389 2.091360 1.073334 4.186300 4.106848 14 H 2.752232 2.092024 1.074942 3.785063 3.798215 15 H 3.641800 3.798328 3.785228 1.074943 2.092028 16 H 4.381488 4.106875 4.186191 1.073334 2.091355 6 7 8 9 10 6 C 0.000000 7 H 2.190263 0.000000 8 H 3.069251 2.452012 0.000000 9 H 2.207134 3.548102 2.873602 0.000000 10 H 1.083105 2.867311 3.974483 3.048099 0.000000 11 H 1.083937 2.288169 3.547642 2.451910 1.744202 12 H 2.181017 1.744204 3.048121 3.974388 2.263766 13 H 4.381586 4.167713 2.413741 4.319714 4.879660 14 H 3.641983 3.643679 3.040421 4.423664 3.774755 15 H 2.752274 4.636646 4.423907 3.040419 2.472348 16 H 3.482402 5.252701 4.319962 2.413722 3.701066 11 12 13 14 15 11 H 0.000000 12 H 2.867538 0.000000 13 H 5.252545 3.700975 0.000000 14 H 4.636751 2.472172 1.824674 0.000000 15 H 3.643815 3.774144 4.402304 3.593305 0.000000 16 H 4.167748 4.879157 4.466485 4.401985 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): 4.9366744 2.7052019 2.0004686 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 221.7469357571 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= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 3575195 trying DSYEV. SCF Done: E(RHF) = -231.680717386 A.U. after 10 cycles Convg = 0.2833D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.72D-02 4.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.73D-03 1.32D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.25D-05 8.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.33D-07 5.63D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.13D-10 5.02D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.12D-12 3.30D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033758 -0.000377719 -0.000168694 2 6 -0.000035906 -0.000563252 -0.000006270 3 6 0.002236698 0.000910468 0.000145893 4 6 -0.002236869 0.000911200 0.000143189 5 6 0.000036612 -0.000564882 -0.000006396 6 6 0.000033282 -0.000376480 -0.000165398 7 1 -0.000000957 -0.000027488 -0.000021244 8 1 -0.000175609 -0.000128080 -0.000174697 9 1 0.000175859 -0.000128542 -0.000175215 10 1 -0.000005353 -0.000046467 -0.000007854 11 1 0.000001197 -0.000027515 -0.000020431 12 1 0.000004951 -0.000047073 -0.000008239 13 1 0.000196697 0.000061709 0.000020385 14 1 0.000378637 0.000171101 0.000212340 15 1 -0.000378857 0.000171482 0.000212660 16 1 -0.000196624 0.000061538 0.000019971 ------------------------------------------------------------------- Cartesian Forces: Max 0.002236869 RMS 0.000527839 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 = 9.29922 # 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 0.791134 1.154408 -0.221052 2 6 0 1.397161 -0.055458 0.449206 3 6 0 1.857092 -1.106137 -0.194736 4 6 0 -1.857025 -1.106188 -0.194957 5 6 0 -1.397131 -0.055612 0.449177 6 6 0 -0.791230 1.154467 -0.220817 7 1 0 1.144107 2.053613 0.270874 8 1 0 1.414657 -0.042232 1.525211 9 1 0 -1.414545 -0.042638 1.525187 10 1 0 -1.132694 1.196713 -1.247813 11 1 0 -1.144000 2.053498 0.271569 12 1 0 1.132301 1.196221 -1.248164 13 1 0 2.257682 -1.957305 0.322070 14 1 0 1.843479 -1.163837 -1.268015 15 1 0 -1.843498 -1.163661 -1.268251 16 1 0 -2.257503 -1.957498 0.321703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510063 0.000000 3 C 2.499404 1.315342 0.000000 4 C 3.481914 3.479757 3.714117 0.000000 5 C 2.588795 2.794292 3.479682 1.315341 0.000000 6 C 1.582364 2.588804 3.482042 2.499430 1.510066 7 H 1.084043 2.131670 3.272485 4.382708 3.307341 8 H 2.206845 1.076228 2.070232 3.846412 3.010677 9 H 3.057334 3.010580 3.846137 2.070223 1.076229 10 H 2.181087 3.293626 3.918023 2.633726 2.125563 11 H 2.189927 3.307076 4.382611 3.272563 2.131658 12 H 1.083098 2.125539 2.633607 3.917448 3.293338 13 H 3.482601 2.091336 1.073336 4.233502 4.121924 14 H 2.752785 2.092022 1.074915 3.853376 3.831249 15 H 3.662152 3.831402 3.853583 1.074916 2.092027 16 H 4.390071 4.121963 4.233369 1.073336 2.091330 6 7 8 9 10 6 C 0.000000 7 H 2.189920 0.000000 8 H 3.057228 2.457463 0.000000 9 H 2.206833 3.537551 2.829202 0.000000 10 H 1.083099 2.867840 3.964044 3.050403 0.000000 11 H 1.084042 2.288107 3.537009 2.457344 1.744342 12 H 2.181091 1.744344 3.050426 3.963921 2.264995 13 H 4.390185 4.162948 2.413658 4.312621 4.889480 14 H 3.662356 3.634458 3.040395 4.435514 3.798712 15 H 2.752835 4.652476 4.435832 3.040393 2.465162 16 H 3.482615 5.259519 4.312938 2.413636 3.698327 11 12 13 14 15 11 H 0.000000 12 H 2.868110 0.000000 13 H 5.259329 3.698222 0.000000 14 H 4.652590 2.464963 1.824699 0.000000 15 H 3.634619 3.798003 4.469751 3.686977 0.000000 16 H 4.162991 4.888885 4.515185 4.469357 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): 4.9732412 2.6694633 1.9870159 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 221.5434867174 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) = -231.681062345 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.69D-02 4.14D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.73D-03 1.30D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.24D-05 7.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.32D-07 5.70D-05. 38 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.21D-10 5.08D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.17D-12 3.35D-07. Inverted reduced A of dimension 219 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029079 -0.000356490 -0.000149247 2 6 0.000022902 -0.000541080 -0.000040606 3 6 0.002031697 0.000865304 0.000157264 4 6 -0.002031929 0.000866242 0.000154086 5 6 -0.000022036 -0.000543147 -0.000040784 6 6 0.000028520 -0.000355040 -0.000145304 7 1 -0.000001578 -0.000026432 -0.000017544 8 1 -0.000144535 -0.000119394 -0.000169967 9 1 0.000144827 -0.000119969 -0.000170654 10 1 -0.000004504 -0.000040460 -0.000006819 11 1 0.000001864 -0.000026477 -0.000016573 12 1 0.000004026 -0.000041183 -0.000007289 13 1 0.000183072 0.000059412 0.000020188 14 1 0.000333060 0.000159520 0.000206544 15 1 -0.000333312 0.000159995 0.000207007 16 1 -0.000182994 0.000059199 0.000019698 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031929 RMS 0.000484377 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 = 9.58990 # 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 1.150214 -0.222693 2 6 0 1.396352 -0.058825 0.449438 3 6 0 1.881408 -1.098875 -0.193373 4 6 0 -1.881347 -1.098917 -0.193634 5 6 0 -1.396308 -0.059002 0.449405 6 6 0 -0.790894 1.150292 -0.222406 7 1 0 1.143997 2.049749 0.268693 8 1 0 1.393991 -0.053329 1.525623 9 1 0 -1.393828 -0.053818 1.525593 10 1 0 -1.133291 1.191365 -1.249134 11 1 0 -1.143847 2.049619 0.269539 12 1 0 1.132825 1.190759 -1.249563 13 1 0 2.282672 -1.948927 0.324751 14 1 0 1.889469 -1.148293 -1.267090 15 1 0 -1.889532 -1.148052 -1.267364 16 1 0 -2.282476 -1.949141 0.324314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510046 0.000000 3 C 2.499741 1.315366 0.000000 4 C 3.492815 3.498378 3.762756 0.000000 5 C 2.587918 2.792660 3.498274 1.315365 0.000000 6 C 1.581685 2.587931 3.492963 2.499771 1.510049 7 H 1.084149 2.131299 3.266667 4.390963 3.306454 8 H 2.206576 1.076202 2.070191 3.844079 2.990660 9 H 3.046105 2.990525 3.843717 2.070180 1.076203 10 H 2.181139 3.293512 3.930426 2.630411 2.125473 11 H 2.189530 3.306132 4.390839 3.266760 2.131284 12 H 1.083094 2.125444 2.630273 3.929738 3.293161 13 H 3.482826 2.091314 1.073338 4.281390 4.137904 14 H 2.753361 2.092026 1.074884 3.920944 3.863838 15 H 3.682051 3.864048 3.921207 1.074886 2.092033 16 H 4.398884 4.137962 4.281224 1.073338 2.091308 6 7 8 9 10 6 C 0.000000 7 H 2.189522 0.000000 8 H 3.045987 2.462785 0.000000 9 H 2.206561 3.527797 2.787820 0.000000 10 H 1.083095 2.868217 3.954201 3.052453 0.000000 11 H 1.084147 2.287844 3.527146 2.462643 1.744443 12 H 2.181143 1.744445 3.052478 3.954040 2.266116 13 H 4.399017 4.158020 2.413533 4.306984 4.899730 14 H 3.682283 3.625167 3.040344 4.447133 3.822487 15 H 2.753421 4.667731 4.447553 3.040342 2.458680 16 H 3.482844 5.266397 4.307396 2.413507 3.695828 11 12 13 14 15 11 H 0.000000 12 H 2.868544 0.000000 13 H 5.266161 3.695706 0.000000 14 H 4.667856 2.458452 1.824714 0.000000 15 H 3.625359 3.821649 4.536906 3.779001 0.000000 16 H 4.158072 4.899014 4.565148 4.536413 1.824716 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0119859 2.6336280 1.9731561 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 221.3355451582 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) = -231.681375312 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.67D-02 4.11D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.73D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.23D-05 7.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.32D-07 5.75D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.28D-10 5.13D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.17D-12 3.43D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024303 -0.000335841 -0.000131127 2 6 0.000079089 -0.000514709 -0.000068336 3 6 0.001831852 0.000816925 0.000164613 4 6 -0.001832142 0.000818132 0.000160798 5 6 -0.000078017 -0.000517354 -0.000068577 6 6 0.000023631 -0.000334080 -0.000126305 7 1 -0.000002108 -0.000025218 -0.000014525 8 1 -0.000115385 -0.000109936 -0.000161574 9 1 0.000115719 -0.000110666 -0.000162482 10 1 -0.000003565 -0.000035154 -0.000005894 11 1 0.000002453 -0.000025285 -0.000013340 12 1 0.000002984 -0.000036037 -0.000006483 13 1 0.000169299 0.000057268 0.000019931 14 1 0.000289379 0.000147175 0.000196656 15 1 -0.000289673 0.000147773 0.000197309 16 1 -0.000169212 0.000057007 0.000019337 ------------------------------------------------------------------- Cartesian Forces: Max 0.001832142 RMS 0.000441972 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 9.88059 # 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 1.145847 -0.224274 2 6 0 1.396113 -0.062253 0.449451 3 6 0 1.905809 -1.091418 -0.191871 4 6 0 -1.905756 -1.091449 -0.192185 5 6 0 -1.396049 -0.062462 0.449414 6 6 0 -0.790580 1.145950 -0.223916 7 1 0 1.143792 2.045708 0.266662 8 1 0 1.374969 -0.064492 1.525410 9 1 0 -1.374735 -0.065099 1.525369 10 1 0 -1.133833 1.186170 -1.250390 11 1 0 -1.143581 2.045556 0.267718 12 1 0 1.133265 1.185406 -1.250925 13 1 0 2.308327 -1.940153 0.327444 14 1 0 1.934517 -1.132539 -1.265552 15 1 0 -1.934642 -1.132209 -1.265877 16 1 0 -2.308109 -1.940396 0.326911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510039 0.000000 3 C 2.500079 1.315396 0.000000 4 C 3.503732 3.517567 3.811564 0.000000 5 C 2.587415 2.792162 3.517422 1.315395 0.000000 6 C 1.581046 2.587432 3.503906 2.500116 1.510042 7 H 1.084254 2.130863 3.260749 4.399095 3.305839 8 H 2.206345 1.076169 2.070126 3.842906 2.972594 9 H 3.035743 2.972407 3.842423 2.070113 1.076169 10 H 2.181162 3.293728 3.943005 2.627396 2.125364 11 H 2.189079 3.305439 4.398932 3.260862 2.130844 12 H 1.083092 2.125329 2.627233 3.942163 3.293290 13 H 3.483057 2.091298 1.073340 4.329989 4.154877 14 H 2.753935 2.092039 1.074852 3.987668 3.896003 15 H 3.701444 3.896291 3.988008 1.074854 2.092047 16 H 4.407932 4.154960 4.329780 1.073340 2.091290 6 7 8 9 10 6 C 0.000000 7 H 2.189069 0.000000 8 H 3.035608 2.467962 0.000000 9 H 2.206326 3.518924 2.749705 0.000000 10 H 1.083093 2.868419 3.945036 3.054267 0.000000 11 H 1.084253 2.287373 3.518123 2.467789 1.744503 12 H 2.181166 1.744506 3.054293 3.944824 2.267098 13 H 4.408089 4.152942 2.413375 4.302999 4.910389 14 H 3.701712 3.615824 3.040277 4.458679 3.845960 15 H 2.754010 4.682369 4.459241 3.040275 2.452838 16 H 3.483079 5.273355 4.303543 2.413344 3.693537 11 12 13 14 15 11 H 0.000000 12 H 2.868825 0.000000 13 H 5.273055 3.693391 0.000000 14 H 4.682509 2.452568 1.824722 0.000000 15 H 3.616059 3.844946 4.603719 3.869158 0.000000 16 H 4.153004 4.909507 4.616436 4.603090 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): 5.0529505 2.5976805 1.9588938 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 221.1219962025 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) = -231.681657249 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.64D-02 4.08D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.73D-03 1.24D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.23D-05 7.68D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.32D-07 5.78D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.35D-10 5.18D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.17D-12 3.48D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019706 -0.000314879 -0.000114917 2 6 0.000127860 -0.000485686 -0.000089461 3 6 0.001636228 0.000766052 0.000168439 4 6 -0.001636559 0.000767678 0.000163750 5 6 -0.000126550 -0.000489138 -0.000089809 6 6 0.000018862 -0.000312702 -0.000108839 7 1 -0.000002479 -0.000023811 -0.000012122 8 1 -0.000089334 -0.000100271 -0.000151085 9 1 0.000089733 -0.000101203 -0.000152319 10 1 -0.000002675 -0.000030439 -0.000005043 11 1 0.000002912 -0.000023907 -0.000010627 12 1 0.000001951 -0.000031548 -0.000005797 13 1 0.000154984 0.000055119 0.000019540 14 1 0.000248509 0.000134602 0.000184278 15 1 -0.000248845 0.000135377 0.000185198 16 1 -0.000154892 0.000054758 0.000018813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636559 RMS 0.000400576 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 10.17128 # 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 0.790160 1.141295 -0.225805 2 6 0 1.396451 -0.065727 0.449275 3 6 0 1.930269 -1.083770 -0.190246 4 6 0 -1.930227 -1.083784 -0.190635 5 6 0 -1.396360 -0.065985 0.449229 6 6 0 -0.790289 1.141434 -0.225344 7 1 0 1.143496 2.041500 0.264726 8 1 0 1.357596 -0.075683 1.524658 9 1 0 -1.357261 -0.076460 1.524600 10 1 0 -1.134320 1.181095 -1.251580 11 1 0 -1.143199 2.041315 0.266083 12 1 0 1.133606 1.180106 -1.252268 13 1 0 2.334612 -1.930976 0.330150 14 1 0 1.978572 -1.116602 -1.263478 15 1 0 -1.978786 -1.116141 -1.263872 16 1 0 -2.334362 -1.931262 0.329481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510041 0.000000 3 C 2.500405 1.315431 0.000000 4 C 3.514644 3.537332 3.860497 0.000000 5 C 2.587290 2.792811 3.537128 1.315429 0.000000 6 C 1.580450 2.587312 3.514855 2.500452 1.510044 7 H 1.084359 2.130364 3.254738 4.407100 3.305511 8 H 2.206159 1.076131 2.070045 3.842952 2.956504 9 H 3.026262 2.956242 3.842294 2.070030 1.076132 10 H 2.181152 3.294279 3.955723 2.624643 2.125236 11 H 2.188577 3.304998 4.406881 3.254880 2.130339 12 H 1.083092 2.125191 2.624442 3.954660 3.293716 13 H 3.483284 2.091289 1.073343 4.379247 4.172832 14 H 2.754485 2.092062 1.074820 4.053490 3.927764 15 H 3.720305 3.928164 4.053941 1.074823 2.092072 16 H 4.417193 4.172953 4.378977 1.073343 2.091278 6 7 8 9 10 6 C 0.000000 7 H 2.188564 0.000000 8 H 3.026102 2.473001 0.000000 9 H 2.206134 3.510957 2.714857 0.000000 10 H 1.083093 2.868436 3.936576 3.055866 0.000000 11 H 1.084357 2.286695 3.509938 2.472783 1.744523 12 H 2.181157 1.744526 3.055895 3.936289 2.267927 13 H 4.417385 4.147723 2.413198 4.300682 4.921417 14 H 3.720624 3.606434 3.040201 4.470241 3.869063 15 H 2.754580 4.696377 4.471007 3.040199 2.447564 16 H 3.483311 5.280391 4.301416 2.413158 3.691425 11 12 13 14 15 11 H 0.000000 12 H 2.868957 0.000000 13 H 5.279997 3.691246 0.000000 14 H 4.696536 2.447235 1.824725 0.000000 15 H 3.606730 3.867799 4.670146 3.957358 0.000000 16 H 4.147801 4.920299 4.668974 4.669325 1.824728 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0961473 2.5616817 1.9442719 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 220.9027609790 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) = -231.681909245 A.U. after 10 cycles Convg = 0.2430D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.62D-02 4.06D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.72D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.22D-05 7.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.31D-07 5.79D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.42D-10 5.23D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.17D-12 3.52D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015439 -0.000292889 -0.000100906 2 6 0.000166391 -0.000455434 -0.000104550 3 6 0.001445127 0.000713521 0.000169296 4 6 -0.001445507 0.000715736 0.000163331 5 6 -0.000164732 -0.000460045 -0.000105029 6 6 0.000014342 -0.000290067 -0.000093008 7 1 -0.000002692 -0.000022239 -0.000010257 8 1 -0.000066961 -0.000090816 -0.000139985 9 1 0.000067434 -0.000092048 -0.000141703 10 1 -0.000001916 -0.000026209 -0.000004235 11 1 0.000003252 -0.000022378 -0.000008314 12 1 0.000000985 -0.000027652 -0.000005231 13 1 0.000140030 0.000052774 0.000018980 14 1 0.000210748 0.000122220 0.000171111 15 1 -0.000211134 0.000123251 0.000172445 16 1 -0.000139929 0.000052275 0.000018056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001445507 RMS 0.000360304 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 = 10.46197 # 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 1.136554 -0.227303 2 6 0 1.397342 -0.069240 0.448934 3 6 0 1.954758 -1.075929 -0.188506 4 6 0 -1.954733 -1.075918 -0.189004 5 6 0 -1.397209 -0.069570 0.448877 6 6 0 -0.790025 1.136746 -0.226689 7 1 0 1.143125 2.037137 0.262824 8 1 0 1.341787 -0.086884 1.523445 9 1 0 -1.341300 -0.087916 1.523359 10 1 0 -1.134767 1.176125 -1.252699 11 1 0 -1.142700 2.036901 0.264633 12 1 0 1.133836 1.174798 -1.253617 13 1 0 2.361451 -1.921403 0.332881 14 1 0 2.021631 -1.100488 -1.260933 15 1 0 -2.021978 -1.099833 -1.261426 16 1 0 -2.361155 -1.921751 0.332011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510051 0.000000 3 C 2.500708 1.315472 0.000000 4 C 3.525530 3.557635 3.909490 0.000000 5 C 2.587524 2.794551 3.557344 1.315470 0.000000 6 C 1.579898 2.587555 3.525793 2.500770 1.510054 7 H 1.084464 2.129809 3.248635 4.414972 3.305469 8 H 2.206021 1.076091 2.069956 3.844179 2.942294 9 H 3.017622 2.941921 3.843260 2.069936 1.076092 10 H 2.181110 3.295158 3.968554 2.622116 2.125087 11 H 2.188028 3.304786 4.414668 3.248820 2.129776 12 H 1.083094 2.125028 2.621859 3.967163 3.294408 13 H 3.483499 2.091288 1.073345 4.429069 4.191690 14 H 2.754991 2.092094 1.074791 4.118386 3.959130 15 H 3.738628 3.959697 4.118999 1.074795 2.092108 16 H 4.426628 4.191869 4.428708 1.073345 2.091273 6 7 8 9 10 6 C 0.000000 7 H 2.188011 0.000000 8 H 3.017426 2.477922 0.000000 9 H 2.205986 3.503879 2.683088 0.000000 10 H 1.083095 2.868264 3.928802 3.057279 0.000000 11 H 1.084462 2.285825 3.502535 2.477637 1.744504 12 H 2.181116 1.744508 3.057312 3.928402 2.268604 13 H 4.426872 4.142374 2.413010 4.299916 4.932777 14 H 3.739022 3.596985 3.040122 4.481840 3.891772 15 H 2.755118 4.709755 4.482911 3.040120 2.442786 16 H 3.483533 5.287491 4.300934 2.412957 3.689468 11 12 13 14 15 11 H 0.000000 12 H 2.868958 0.000000 13 H 5.286956 3.689237 0.000000 14 H 4.709942 2.442368 1.824725 0.000000 15 H 3.597372 3.890137 4.736163 4.043609 0.000000 16 H 4.142476 4.931308 4.722606 4.735056 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): 5.1415755 2.5257383 1.9293565 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 220.6785248163 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) = -231.682132465 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.59D-02 4.04D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.71D-03 1.18D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.21D-05 7.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.31D-07 5.77D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.48D-10 5.27D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.16D-12 3.56D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011660 -0.000269597 -0.000089194 2 6 0.000193924 -0.000424933 -0.000114498 3 6 0.001258903 0.000660005 0.000167991 4 6 -0.001259298 0.000663158 0.000160108 5 6 -0.000191794 -0.000431328 -0.000115176 6 6 0.000010181 -0.000265788 -0.000078543 7 1 -0.000002735 -0.000020508 -0.000008879 8 1 -0.000048211 -0.000081760 -0.000129257 9 1 0.000048789 -0.000083450 -0.000131751 10 1 -0.000001386 -0.000022281 -0.000003425 11 1 0.000003483 -0.000020710 -0.000006257 12 1 0.000000137 -0.000024238 -0.000004791 13 1 0.000124518 0.000050160 0.000018272 14 1 0.000176346 0.000110204 0.000158169 15 1 -0.000176791 0.000111627 0.000160178 16 1 -0.000124409 0.000049441 0.000017054 ------------------------------------------------------------------- Cartesian Forces: Max 0.001259298 RMS 0.000321251 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 = 10.75266 # 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 0.789599 1.131620 -0.228800 2 6 0 1.398734 -0.072784 0.448451 3 6 0 1.979237 -1.067900 -0.186646 4 6 0 -1.979238 -1.067849 -0.187313 5 6 0 -1.398535 -0.073230 0.448376 6 6 0 -0.789787 1.131897 -0.227943 7 1 0 1.142702 2.032632 0.260875 8 1 0 1.327398 -0.098088 1.521835 9 1 0 -1.326673 -0.099526 1.521702 10 1 0 -1.135209 1.171277 -1.253728 11 1 0 -1.142076 2.032317 0.263398 12 1 0 1.133934 1.169414 -1.255009 13 1 0 2.388744 -1.911443 0.335669 14 1 0 2.063730 -1.084202 -1.257960 15 1 0 -2.064285 -1.083236 -1.258603 16 1 0 -2.388374 -1.911891 0.334487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510067 0.000000 3 C 2.500980 1.315518 0.000000 4 C 3.536361 3.578414 3.958475 0.000000 5 C 2.588081 2.797269 3.577983 1.315516 0.000000 6 C 1.579387 2.588124 3.536708 2.501065 1.510070 7 H 1.084568 2.129205 3.242432 4.422711 3.305707 8 H 2.205931 1.076049 2.069864 3.846488 2.929786 9 H 3.009749 2.929236 3.845158 2.069837 1.076051 10 H 2.181040 3.296357 3.981500 2.619792 2.124923 11 H 2.187438 3.304756 4.422271 3.242686 2.129159 12 H 1.083097 2.124842 2.619448 3.979593 3.295312 13 H 3.483694 2.091293 1.073347 4.479334 4.211320 14 H 2.755439 2.092134 1.074764 4.182362 3.990104 15 H 3.756426 3.990933 4.183228 1.074770 2.092155 16 H 4.436188 4.211589 4.478830 1.073347 2.091274 6 7 8 9 10 6 C 0.000000 7 H 2.187415 0.000000 8 H 3.009494 2.482761 0.000000 9 H 2.205880 3.497656 2.654071 0.000000 10 H 1.083098 2.867897 3.921666 3.058531 0.000000 11 H 1.084565 2.284780 3.495796 2.482370 1.744451 12 H 2.181049 1.744456 3.058570 3.921087 2.269143 13 H 4.436512 4.136901 2.412820 4.300470 4.944450 14 H 3.756939 3.587451 3.040043 4.493433 3.914130 15 H 2.755616 4.722523 4.494982 3.040042 2.438450 16 H 3.483741 5.294637 4.301934 2.412748 3.687651 11 12 13 14 15 11 H 0.000000 12 H 2.868865 0.000000 13 H 5.293879 3.687341 0.000000 14 H 4.722755 2.437891 1.824723 0.000000 15 H 3.587984 3.911911 4.801781 4.128016 0.000000 16 H 4.137039 4.942427 4.777118 4.800228 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): 5.1892289 2.4899819 1.9142251 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 220.4504797468 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) = -231.682328093 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.57D-02 4.02D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.70D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.20D-05 7.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.31D-07 5.73D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.53D-10 5.32D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.16D-12 3.60D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008487 -0.000244949 -0.000079959 2 6 0.000211191 -0.000394575 -0.000120296 3 6 0.001078582 0.000605858 0.000165206 4 6 -0.001078966 0.000610551 0.000154248 5 6 -0.000208341 -0.000403858 -0.000121278 6 6 0.000006387 -0.000239527 -0.000064878 7 1 -0.000002596 -0.000018643 -0.000007990 8 1 -0.000032601 -0.000073151 -0.000119461 9 1 0.000033315 -0.000075579 -0.000123288 10 1 -0.000001076 -0.000018527 -0.000002510 11 1 0.000003648 -0.000018946 -0.000004276 12 1 -0.000000660 -0.000021301 -0.000004482 13 1 0.000108627 0.000047201 0.000017493 14 1 0.000144963 0.000098644 0.000146237 15 1 -0.000145474 0.000100697 0.000149425 16 1 -0.000108513 0.000046105 0.000015809 ------------------------------------------------------------------- Cartesian Forces: Max 0.001078966 RMS 0.000283618 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 = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 11.04335 # 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 1.126489 -0.230344 2 6 0 1.400576 -0.076346 0.447844 3 6 0 2.003671 -1.059686 -0.184645 4 6 0 -2.003717 -1.059568 -0.185591 5 6 0 -1.400267 -0.076988 0.447737 6 6 0 -0.789582 1.126908 -0.229077 7 1 0 1.142271 2.028006 0.258748 8 1 0 1.314293 -0.109263 1.519879 9 1 0 -1.313166 -0.111389 1.519663 10 1 0 -1.135709 1.166620 -1.254617 11 1 0 -1.141305 2.027555 0.262480 12 1 0 1.133852 1.163852 -1.256512 13 1 0 2.416395 -1.901103 0.338572 14 1 0 2.104904 -1.067765 -1.254576 15 1 0 -2.105809 -1.066275 -1.255460 16 1 0 -2.415899 -1.901720 0.336869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510089 0.000000 3 C 2.501213 1.315570 0.000000 4 C 3.547108 3.599608 4.007388 0.000000 5 C 2.588919 2.800844 3.598944 1.315568 0.000000 6 C 1.578916 2.588983 3.547595 2.501337 1.510092 7 H 1.084671 2.128563 3.236117 4.430326 3.306239 8 H 2.205889 1.076005 2.069771 3.849791 2.918795 9 H 3.002561 2.917948 3.847771 2.069733 1.076009 10 H 2.180948 3.297890 3.994620 2.617664 2.124750 11 H 2.186815 3.304832 4.429656 3.236487 2.128493 12 H 1.083102 2.124632 2.617175 3.991842 3.296348 13 H 3.483864 2.091308 1.073350 4.529935 4.231575 14 H 2.755818 2.092182 1.074740 4.245417 4.020664 15 H 3.773715 4.021933 4.246706 1.074750 2.092214 16 H 4.445817 4.231996 4.529194 1.073349 2.091278 6 7 8 9 10 6 C 0.000000 7 H 2.186780 0.000000 8 H 3.002208 2.487562 0.000000 9 H 2.205813 3.492290 2.627460 0.000000 10 H 1.083104 2.867307 3.915126 3.059645 0.000000 11 H 1.084667 2.283579 3.489556 2.486992 1.744369 12 H 2.180960 1.744376 3.059694 3.914242 2.269564 13 H 4.446275 4.131304 2.412635 4.302055 4.956473 14 H 3.774426 3.577795 3.039967 4.504916 3.936249 15 H 2.756078 4.734705 4.507269 3.039967 2.434526 16 H 3.483932 5.301832 4.304270 2.412531 3.685977 11 12 13 14 15 11 H 0.000000 12 H 2.868739 0.000000 13 H 5.300696 3.685534 0.000000 14 H 4.735012 2.433734 1.824719 0.000000 15 H 3.578574 3.933049 4.867053 4.210714 0.000000 16 H 4.131504 4.953516 4.832294 4.864755 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): 5.2391015 2.4545356 1.8989492 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 220.2198380358 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) = -231.682497291 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.54D-02 4.00D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.68D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.19D-05 7.46D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.31D-07 5.65D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.58D-10 5.36D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.14D-12 3.64D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005995 -0.000219619 -0.000073657 2 6 0.000220116 -0.000364239 -0.000122892 3 6 0.000904190 0.000551447 0.000161983 4 6 -0.000904459 0.000558896 0.000145799 5 6 -0.000216122 -0.000378573 -0.000124401 6 6 0.000002844 -0.000211419 -0.000051016 7 1 -0.000002253 -0.000016644 -0.000007712 8 1 -0.000019723 -0.000064839 -0.000110438 9 1 0.000020618 -0.000068539 -0.000116738 10 1 -0.000001050 -0.000014728 -0.000001362 11 1 0.000003825 -0.000017127 -0.000002134 12 1 -0.000001515 -0.000018912 -0.000004384 13 1 0.000092686 0.000044045 0.000016762 14 1 0.000116336 0.000087425 0.000135243 15 1 -0.000116902 0.000090569 0.000140656 16 1 -0.000092594 0.000042258 0.000014290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904459 RMS 0.000247554 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 = 11.33405 # 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 0.789058 1.121139 -0.232035 2 6 0 1.402829 -0.079890 0.447130 3 6 0 2.028020 -1.051303 -0.182445 4 6 0 -2.028145 -1.051060 -0.183894 5 6 0 -1.402317 -0.080895 0.446964 6 6 0 -0.789421 1.121819 -0.230011 7 1 0 1.141912 2.023294 0.256168 8 1 0 1.302379 -0.120298 1.517629 9 1 0 -1.300515 -0.123696 1.517250 10 1 0 -1.136404 1.162342 -1.255238 11 1 0 -1.140322 2.022589 0.262130 12 1 0 1.133476 1.157902 -1.258265 13 1 0 2.444326 -1.890370 0.341712 14 1 0 2.145152 -1.051261 -1.250761 15 1 0 -2.146699 -1.048803 -1.252069 16 1 0 -2.443596 -1.891299 0.339060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510116 0.000000 3 C 2.501397 1.315626 0.000000 4 C 3.557724 3.621180 4.056166 0.000000 5 C 2.589990 2.805146 3.620091 1.315624 0.000000 6 C 1.578480 2.590093 3.558468 2.501594 1.510119 7 H 1.084773 2.127893 3.229661 4.437857 3.307131 8 H 2.205898 1.075961 2.069680 3.854075 2.909168 9 H 2.995986 2.907773 3.850787 2.069624 1.075968 10 H 2.180836 3.299833 4.008078 2.615746 2.124580 11 H 2.186165 3.304884 4.436761 3.230246 2.127781 12 H 1.083108 2.124395 2.614992 4.003703 3.297373 13 H 3.484003 2.091331 1.073352 4.580797 4.252286 14 H 2.756105 2.092233 1.074718 4.307507 4.050730 15 H 3.790486 4.052803 4.309568 1.074735 2.092287 16 H 4.455445 4.252983 4.579619 1.073351 2.091284 6 7 8 9 10 6 C 0.000000 7 H 2.186109 0.000000 8 H 2.995451 2.492392 0.000000 9 H 2.205776 3.487886 2.602896 0.000000 10 H 1.083111 2.866411 3.909171 3.060640 0.000000 11 H 1.084767 2.282242 3.483537 2.491492 1.744261 12 H 2.180857 1.744272 3.060705 3.907722 2.269886 13 H 4.456149 4.125574 2.412463 4.304284 4.968996 14 H 3.791560 3.567943 3.039892 4.516069 3.958366 15 H 2.756521 4.746317 4.519899 3.039898 2.431022 16 H 3.484110 5.309122 4.307877 2.412299 3.684462 11 12 13 14 15 11 H 0.000000 12 H 2.868700 0.000000 13 H 5.307285 3.683777 0.000000 14 H 4.746760 2.429804 1.824713 0.000000 15 H 3.569179 3.953370 4.932127 4.291851 0.000000 16 H 4.125889 4.964325 4.887923 4.928469 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): 5.2911965 2.4195170 1.8835978 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 219.9879203541 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) = -231.682641190 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.52D-02 3.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.66D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.18D-05 7.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.30D-07 5.52D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.62D-10 5.40D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.13D-12 3.68D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004382 -0.000194271 -0.000071694 2 6 0.000222559 -0.000332534 -0.000122749 3 6 0.000736524 0.000495979 0.000159624 4 6 -0.000736405 0.000508857 0.000133719 5 6 -0.000216623 -0.000356592 -0.000125253 6 6 -0.000000702 -0.000180848 -0.000034969 7 1 -0.000001668 -0.000014578 -0.000008468 8 1 -0.000008939 -0.000056396 -0.000101496 9 1 0.000010036 -0.000062493 -0.000112876 10 1 -0.000001437 -0.000010499 0.000000367 11 1 0.000004206 -0.000015412 0.000000582 12 1 -0.000002649 -0.000017323 -0.000004656 13 1 0.000076889 0.000040857 0.000016283 14 1 0.000090049 0.000076175 0.000124571 15 1 -0.000090562 0.000081397 0.000134654 16 1 -0.000076896 0.000037681 0.000012359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736524 RMS 0.000213300 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 = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 11.62475 # 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 1.115503 -0.234112 2 6 0 1.405496 -0.083309 0.446335 3 6 0 2.052216 -1.042791 -0.179900 4 6 0 -2.052506 -1.042294 -0.182370 5 6 0 -1.404564 -0.085067 0.446047 6 6 0 -0.789336 1.116725 -0.230523 7 1 0 1.141823 2.018579 0.252446 8 1 0 1.291739 -0.130830 1.515161 9 1 0 -1.288349 -0.136866 1.514427 10 1 0 -1.137628 1.158952 -1.255247 11 1 0 -1.138942 2.017348 0.263025 12 1 0 1.132483 1.151050 -1.260618 13 1 0 2.472501 -1.879172 0.345378 14 1 0 2.184314 -1.034969 -1.246417 15 1 0 -2.187189 -1.030506 -1.248561 16 1 0 -2.471288 -1.880754 0.340784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510148 0.000000 3 C 2.501509 1.315684 0.000000 4 C 3.568113 3.643172 4.104724 0.000000 5 C 2.591246 2.810060 3.641205 1.315683 0.000000 6 C 1.578078 2.591429 3.569382 2.501855 1.510151 7 H 1.084876 2.127216 3.223000 4.445419 3.308609 8 H 2.205972 1.075913 2.069597 3.859580 2.900887 9 H 2.990001 2.898360 3.853677 2.069506 1.075930 10 H 2.180708 3.302434 4.022331 2.614107 2.124439 11 H 2.185502 3.304622 4.443436 3.224032 2.127017 12 H 1.083115 2.124115 2.612814 4.014665 3.298075 13 H 3.484099 2.091368 1.073354 4.631908 4.273240 14 H 2.756252 2.092277 1.074695 4.368398 4.080048 15 H 3.806652 4.083778 4.372042 1.074729 2.092380 16 H 4.464956 4.274506 4.629836 1.073351 2.091285 6 7 8 9 10 6 C 0.000000 7 H 2.185400 0.000000 8 H 2.989093 2.497375 0.000000 9 H 2.205754 3.484864 2.580095 0.000000 10 H 1.083121 2.864959 3.903911 3.061528 0.000000 11 H 1.084867 2.280790 3.477172 2.495790 1.744131 12 H 2.180748 1.744149 3.061622 3.901286 2.270131 13 H 4.466166 4.119685 2.412321 4.306542 4.982492 14 H 3.808467 3.557743 3.039814 4.526394 3.981038 15 H 2.756990 4.757338 4.533268 3.039837 2.428034 16 H 3.484284 5.316688 4.312976 2.412038 3.683175 11 12 13 14 15 11 H 0.000000 12 H 2.869030 0.000000 13 H 5.313395 3.681999 0.000000 14 H 4.758055 2.425949 1.824703 0.000000 15 H 3.559933 3.972349 4.997358 4.371506 0.000000 16 H 4.120241 4.974283 4.943791 4.990911 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): 5.3454892 2.3850417 1.8682375 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 219.7559658928 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) = -231.682760930 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.52D-02 3.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.64D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.17D-05 7.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.30D-07 5.33D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.65D-10 5.44D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.09D-12 3.68D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004120 -0.000170608 -0.000078393 2 6 0.000220540 -0.000295614 -0.000119992 3 6 0.000576295 0.000437261 0.000161309 4 6 -0.000574894 0.000462232 0.000115110 5 6 -0.000211037 -0.000340763 -0.000124620 6 6 -0.000004952 -0.000146142 -0.000012205 7 1 -0.000000753 -0.000012723 -0.000011538 8 1 0.000000131 -0.000046880 -0.000090381 9 1 0.000001066 -0.000058057 -0.000113562 10 1 -0.000002479 -0.000005002 0.000003855 11 1 0.000005314 -0.000014338 0.000004766 12 1 -0.000004718 -0.000017376 -0.000005466 13 1 0.000061260 0.000038291 0.000016446 14 1 0.000065972 0.000064045 0.000112020 15 1 -0.000066001 0.000073699 0.000133131 16 1 -0.000061624 0.000031975 0.000009519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576295 RMS 0.000181237 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 11.91542 # 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 0.788261 1.109373 -0.237280 2 6 0 1.408703 -0.086242 0.445526 3 6 0 2.076026 -1.034313 -0.176580 4 6 0 -2.076714 -1.033204 -0.181468 5 6 0 -1.406755 -0.089830 0.444935 6 6 0 -0.789428 1.111903 -0.229904 7 1 0 1.142584 2.014125 0.245494 8 1 0 1.282992 -0.139624 1.512678 9 1 0 -1.275912 -0.152056 1.511036 10 1 0 -1.140375 1.158039 -1.253573 11 1 0 -1.136584 2.011612 0.267249 12 1 0 1.129876 1.141751 -1.264615 13 1 0 2.500908 -1.867289 0.350416 14 1 0 2.221624 -1.019872 -1.241233 15 1 0 -2.227713 -1.010551 -1.245306 16 1 0 -2.498522 -1.870462 0.341178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510187 0.000000 3 C 2.501482 1.315741 0.000000 4 C 3.577965 3.665787 4.152743 0.000000 5 C 2.592605 2.815460 3.661706 1.315743 0.000000 6 C 1.577708 2.592979 3.580491 2.502186 1.510187 7 H 1.084984 2.126587 3.215965 4.453357 3.311425 8 H 2.206152 1.075856 2.069532 3.867330 2.894355 9 H 2.984732 2.889084 3.855116 2.069366 1.075901 10 H 2.180564 3.306505 4.038758 2.612984 2.124398 11 H 2.184860 3.303220 4.449214 3.218089 2.126176 12 H 1.083128 2.123744 2.610416 4.023164 3.297551 13 H 3.484116 2.091432 1.073359 4.683292 4.293964 14 H 2.756109 2.092286 1.074660 4.427075 4.107709 15 H 3.821818 4.115432 4.434513 1.074739 2.092514 16 H 4.474034 4.296597 4.679072 1.073351 2.091261 6 7 8 9 10 6 C 0.000000 7 H 2.184646 0.000000 8 H 2.982925 2.502820 0.000000 9 H 2.205705 3.484690 2.558936 0.000000 10 H 1.083140 2.862165 3.899844 3.062317 0.000000 11 H 1.084968 2.279273 3.468899 2.499576 1.743990 12 H 2.180652 1.744025 3.062470 3.894353 2.270336 13 H 4.476458 4.113566 2.412260 4.307370 4.998434 14 H 3.825400 3.546804 3.039719 4.534408 4.005807 15 H 2.757629 4.767604 4.548630 3.039796 2.425934 16 H 3.484486 5.325113 4.320655 2.411693 3.682339 11 12 13 14 15 11 H 0.000000 12 H 2.870558 0.000000 13 H 5.318284 3.679997 0.000000 14 H 4.768960 2.421792 1.824682 0.000000 15 H 3.551318 3.988254 5.063614 4.449349 0.000000 16 H 4.114711 4.981693 4.999440 5.050477 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): 5.4016779 2.3513727 1.8530048 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 219.5261879002 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) = -231.682858046 A.U. after 10 cycles Convg = 0.3386D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.51D-02 3.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.62D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.16D-05 7.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.30D-07 5.24D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.67D-10 5.48D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.07D-12 3.71D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006557 -0.000151865 -0.000108206 2 6 0.000215588 -0.000240656 -0.000112921 3 6 0.000426917 0.000367193 0.000175489 4 6 -0.000421128 0.000423715 0.000079737 5 6 -0.000198701 -0.000339381 -0.000122851 6 6 -0.000012108 -0.000100068 0.000030054 7 1 -0.000000110 -0.000013579 -0.000021930 8 1 0.000007418 -0.000033355 -0.000070798 9 1 -0.000006912 -0.000057100 -0.000125953 10 1 -0.000004150 0.000004113 0.000014817 11 1 0.000009609 -0.000017241 0.000012029 12 1 -0.000010418 -0.000021863 -0.000005332 13 1 0.000045438 0.000038494 0.000018081 14 1 0.000044732 0.000048522 0.000091218 15 1 -0.000042522 0.000069204 0.000142668 16 1 -0.000047097 0.000023865 0.000003896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426917 RMS 0.000152591 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 = 0.29037 NET REACTION COORDINATE UP TO THIS POINT = 12.20578 # 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 0.787265 1.102246 -0.243749 2 6 0 1.412883 -0.087357 0.444945 3 6 0 2.097921 -1.026697 -0.171193 4 6 0 -2.099728 -1.023891 -0.182708 5 6 0 -1.408090 -0.096085 0.443484 6 6 0 -0.790018 1.108428 -0.225802 7 1 0 1.146038 2.010934 0.228591 8 1 0 1.278829 -0.142142 1.510939 9 1 0 -1.261424 -0.172507 1.506603 10 1 0 -1.147807 1.164927 -1.246663 11 1 0 -1.131334 2.004816 0.281594 12 1 0 1.122371 1.125173 -1.273542 13 1 0 2.528728 -1.854334 0.359426 14 1 0 2.253127 -1.009849 -1.234384 15 1 0 -2.268211 -0.986925 -1.243574 16 1 0 -2.523068 -1.861998 0.337340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510249 0.000000 3 C 2.501096 1.315774 0.000000 4 C 3.585932 3.689103 4.197666 0.000000 5 C 2.593814 2.820987 3.679127 1.315789 0.000000 6 C 1.577397 2.594721 3.591926 2.502795 1.510234 7 H 1.085144 2.126227 3.208287 4.462547 3.318023 8 H 2.206597 1.075786 2.069521 3.880795 2.891560 9 H 2.980915 2.878591 3.850953 2.069149 1.075906 10 H 2.180428 3.314647 4.061354 2.613250 2.124734 11 H 2.184408 3.298017 4.452322 3.213476 2.125227 12 H 1.083187 2.123164 2.607185 4.023719 3.292853 13 H 3.483946 2.091561 1.073375 4.733514 4.312429 14 H 2.755186 2.092163 1.074591 4.478121 4.129735 15 H 3.834086 4.148587 4.496075 1.074798 2.092741 16 H 4.481373 4.318870 4.723332 1.073354 2.091145 6 7 8 9 10 6 C 0.000000 7 H 2.183874 0.000000 8 H 2.976630 2.509539 0.000000 9 H 2.205503 3.492364 2.540438 0.000000 10 H 1.083219 2.855491 3.898892 3.063023 0.000000 11 H 1.085108 2.277997 3.453926 2.501661 1.743920 12 H 2.180659 1.744000 3.063316 3.885313 2.270685 13 H 4.487151 4.107218 2.412432 4.302303 5.021192 14 H 3.842534 3.534270 3.039567 4.534999 4.036849 15 H 2.758880 4.776141 4.569737 3.039797 2.426063 16 H 3.484827 5.336081 4.334704 2.411078 3.682754 11 12 13 14 15 11 H 0.000000 12 H 2.876005 0.000000 13 H 5.319319 3.677212 0.000000 14 H 4.779223 2.416291 1.824648 0.000000 15 H 3.545299 3.994735 5.131534 4.521406 0.000000 16 H 4.110022 4.980698 5.051850 5.099854 1.824827 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4566335 2.3202744 1.8387530 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 219.3106518057 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) = -231.682937840 A.U. after 10 cycles Convg = 0.2202D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.50D-02 3.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.60D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.14D-05 7.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.29D-07 5.28D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.67D-10 5.50D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.07D-12 3.74D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014182 -0.000137103 -0.000214780 2 6 0.000203486 -0.000117378 -0.000090306 3 6 0.000309699 0.000254682 0.000223369 4 6 -0.000291660 0.000399699 -0.000010563 5 6 -0.000165854 -0.000367205 -0.000115426 6 6 -0.000031597 -0.000007784 0.000127275 7 1 -0.000010303 -0.000041588 -0.000065019 8 1 0.000011114 -0.000004840 -0.000029494 9 1 -0.000013354 -0.000063538 -0.000173955 10 1 0.000001078 0.000022512 0.000071677 11 1 0.000033257 -0.000051140 0.000017430 12 1 -0.000035489 -0.000040787 0.000020943 13 1 0.000028319 0.000049850 0.000020846 14 1 0.000029780 0.000020811 0.000047824 15 1 -0.000020390 0.000071948 0.000183677 16 1 -0.000033906 0.000011859 -0.000013500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399699 RMS 0.000135379 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 = 12.49306 # 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 0.785250 1.094401 -0.255810 2 6 0 1.418065 -0.084364 0.445085 3 6 0 2.112331 -1.022353 -0.162725 4 6 0 -2.116602 -1.015918 -0.188138 5 6 0 -1.407151 -0.104208 0.441628 6 6 0 -0.791370 1.108374 -0.215272 7 1 0 1.154093 2.010820 0.194063 8 1 0 1.283956 -0.130871 1.511476 9 1 0 -1.244331 -0.199930 1.500849 10 1 0 -1.163251 1.186490 -1.229943 11 1 0 -1.120811 1.996893 0.313963 12 1 0 1.105975 1.096452 -1.290677 13 1 0 2.550614 -1.841600 0.374826 14 1 0 2.268141 -1.012464 -1.225882 15 1 0 -2.302633 -0.960206 -1.245322 16 1 0 -2.538002 -1.859009 0.325461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510362 0.000000 3 C 2.500091 1.315775 0.000000 4 C 3.588700 3.709803 4.229015 0.000000 5 C 2.594167 2.825288 3.687138 1.315728 0.000000 6 C 1.577203 2.596208 3.601977 2.503915 1.510317 7 H 1.085474 2.126614 3.200884 4.472658 3.330856 8 H 2.207555 1.075797 2.069758 3.903305 2.896091 9 H 2.979990 2.866417 3.835497 2.068663 1.075928 10 H 2.180384 3.329262 4.092357 2.616264 2.125920 11 H 2.184537 3.285531 4.449302 3.212589 2.124362 12 H 1.083429 2.122403 2.602761 4.007830 3.279979 13 H 3.483434 2.091766 1.073415 4.773006 4.322834 14 H 2.752977 2.091920 1.074558 4.505873 4.136821 15 H 3.838693 4.179494 4.546184 1.074872 2.092945 16 H 4.483805 4.337527 4.750149 1.073389 2.090848 6 7 8 9 10 6 C 0.000000 7 H 2.183298 0.000000 8 H 2.970583 2.517793 0.000000 9 H 2.204972 3.513907 2.529252 0.000000 10 H 1.083493 2.842077 3.903799 3.063651 0.000000 11 H 1.085397 2.278105 3.426999 2.499997 1.744190 12 H 2.180952 1.744373 3.064321 3.872616 2.271823 13 H 4.496601 4.101717 2.413087 4.285396 5.053455 14 H 3.857446 3.521021 3.039565 4.520257 4.075521 15 H 2.761149 4.779935 4.599060 3.039650 2.430377 16 H 3.485466 5.350178 4.358951 2.409909 3.685686 11 12 13 14 15 11 H 0.000000 12 H 2.888640 0.000000 13 H 5.311977 3.673287 0.000000 14 H 4.786684 2.408808 1.824698 0.000000 15 H 3.545773 3.981269 5.191892 4.571114 0.000000 16 H 4.108106 4.962380 5.088885 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): 5.4967338 2.2987838 1.8289250 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 219.1589832064 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) = -231.683025649 A.U. after 10 cycles Convg = 0.9188D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.50D-02 4.03D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.58D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.10D-05 7.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.28D-07 5.27D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.63D-10 5.49D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.08D-12 3.77D-07. Inverted reduced A of dimension 220 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028330 -0.000093749 -0.000476553 2 6 0.000190963 0.000122275 -0.000027812 3 6 0.000267789 0.000088625 0.000307197 4 6 -0.000268217 0.000350643 -0.000203670 5 6 -0.000063897 -0.000385189 -0.000085995 6 6 -0.000080834 0.000194733 0.000305469 7 1 -0.000068915 -0.000171452 -0.000191489 8 1 0.000019543 0.000051215 -0.000022472 9 1 -0.000004181 -0.000072966 -0.000243994 10 1 0.000042530 0.000047544 0.000268398 11 1 0.000116186 -0.000190326 -0.000015745 12 1 -0.000117660 -0.000084561 0.000162918 13 1 0.000014122 0.000078120 0.000015827 14 1 0.000015124 -0.000024920 0.000038499 15 1 -0.000017234 0.000078413 0.000230372 16 1 -0.000016989 0.000011593 -0.000060950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476553 RMS 0.000169691 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 = 0.28430 NET REACTION COORDINATE UP TO THIS POINT = 12.77736 # 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 0.782414 1.086965 -0.270171 2 6 0 1.423305 -0.078476 0.445694 3 6 0 2.119194 -1.021033 -0.153288 4 6 0 -2.126639 -1.010000 -0.195897 5 6 0 -1.404650 -0.112424 0.439637 6 6 0 -0.792729 1.110636 -0.201374 7 1 0 1.163332 2.012326 0.151034 8 1 0 1.295385 -0.110309 1.513514 9 1 0 -1.227672 -0.228371 1.494489 10 1 0 -1.181601 1.215462 -1.207451 11 1 0 -1.106926 1.988534 0.354588 12 1 0 1.084617 1.062569 -1.310506 13 1 0 2.565147 -1.830600 0.392586 14 1 0 2.268760 -1.024502 -1.217451 15 1 0 -2.327814 -0.935019 -1.249089 16 1 0 -2.543890 -1.860381 0.309087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510449 0.000000 3 C 2.498859 1.315848 0.000000 4 C 3.586833 3.725786 4.246061 0.000000 5 C 2.593378 2.828165 3.687087 1.315605 0.000000 6 C 1.576822 2.596823 3.609102 2.505283 1.510370 7 H 1.085728 2.127408 3.194926 4.480929 3.345502 8 H 2.208650 1.075926 2.070340 3.929603 2.905754 9 H 2.980701 2.854841 3.813790 2.067968 1.075861 10 H 2.179992 3.345549 4.124127 2.620881 2.127423 11 H 2.184664 3.268470 4.441090 3.214663 2.123651 12 H 1.083614 2.121541 2.598250 3.981213 3.261911 13 H 3.482752 2.092023 1.073429 4.799224 4.325925 14 H 2.750428 2.091844 1.074628 4.512573 4.131800 15 H 3.836694 4.204384 4.580836 1.074851 2.093009 16 H 4.481818 4.351148 4.760531 1.073432 2.090518 6 7 8 9 10 6 C 0.000000 7 H 2.182524 0.000000 8 H 2.965091 2.525742 0.000000 9 H 2.204102 3.541538 2.525889 0.000000 10 H 1.083698 2.824745 3.911110 3.063863 0.000000 11 H 1.085597 2.279489 3.394017 2.495721 1.744472 12 H 2.181034 1.744802 3.065153 3.857617 2.273706 13 H 4.503219 4.097745 2.414162 4.262253 5.086917 14 H 3.868325 3.509565 3.039964 4.495940 4.113700 15 H 2.763855 4.778628 4.630301 3.039224 2.437233 16 H 3.486270 5.363426 4.387873 2.408540 3.690058 11 12 13 14 15 11 H 0.000000 12 H 2.903930 0.000000 13 H 5.298240 3.669185 0.000000 14 H 4.790089 2.401400 1.824790 0.000000 15 H 3.550986 3.954594 5.238150 4.597553 0.000000 16 H 4.108659 4.932827 5.109806 5.117677 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): 5.5202794 2.2872266 1.8239297 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 219.0857407971 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) = -231.683160372 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.51D-02 4.09D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.57D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.05D-05 6.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.26D-07 5.23D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.58D-10 5.44D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.10D-12 3.78D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071430 -0.000112038 -0.000768856 2 6 0.000247202 0.000314307 0.000020724 3 6 0.000225688 0.000008268 0.000424890 4 6 -0.000312446 0.000314443 -0.000398672 5 6 0.000052925 -0.000419841 -0.000080553 6 6 -0.000118957 0.000354259 0.000546633 7 1 -0.000109846 -0.000267546 -0.000305580 8 1 0.000048495 0.000101874 -0.000083789 9 1 0.000023166 -0.000091892 -0.000243908 10 1 0.000061929 0.000078513 0.000418729 11 1 0.000184361 -0.000294658 -0.000019480 12 1 -0.000191652 -0.000132436 0.000263159 13 1 0.000015504 0.000094515 0.000021267 14 1 -0.000016349 -0.000060192 0.000110715 15 1 -0.000039434 0.000091027 0.000201718 16 1 0.000000844 0.000021397 -0.000106997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000768856 RMS 0.000239949 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 = 0.28948 NET REACTION COORDINATE UP TO THIS POINT = 13.06683 # 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 0.778980 1.079679 -0.284934 2 6 0 1.428497 -0.071419 0.446312 3 6 0 2.122858 -1.020867 -0.143703 4 6 0 -2.133637 -1.004954 -0.204419 5 6 0 -1.401683 -0.120281 0.437591 6 6 0 -0.793728 1.113522 -0.186418 7 1 0 1.171754 2.013693 0.105501 8 1 0 1.309228 -0.086211 1.515615 9 1 0 -1.211891 -0.256114 1.487759 10 1 0 -1.199857 1.246199 -1.182434 11 1 0 -1.091126 1.979538 0.396899 12 1 0 1.061133 1.027337 -1.329930 13 1 0 2.576460 -1.820334 0.410682 14 1 0 2.263463 -1.040123 -1.208962 15 1 0 -2.348388 -0.911179 -1.253393 16 1 0 -2.546085 -1.863224 0.291124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510503 0.000000 3 C 2.497648 1.315944 0.000000 4 C 3.582669 3.739484 4.256958 0.000000 5 C 2.591763 2.830615 3.683931 1.315516 0.000000 6 C 1.576154 2.596674 3.614404 2.506715 1.510386 7 H 1.085861 2.128323 3.189868 4.487081 3.359569 8 H 2.209624 1.076035 2.070969 3.956757 2.917590 9 H 2.981669 2.844358 3.790391 2.067328 1.075790 10 H 2.179227 3.361127 4.154394 2.626052 2.128962 11 H 2.184477 3.249210 4.429941 3.218013 2.123050 12 H 1.083682 2.120674 2.594135 3.950131 3.241391 13 H 3.482081 2.092317 1.073427 4.819565 4.326260 14 H 2.747922 2.091767 1.074671 4.510525 4.121959 15 H 3.831691 4.225997 4.608197 1.074829 2.093131 16 H 4.477564 4.362563 4.764207 1.073454 2.090206 6 7 8 9 10 6 C 0.000000 7 H 2.181432 0.000000 8 H 2.959510 2.533163 0.000000 9 H 2.203096 3.569934 2.526991 0.000000 10 H 1.083786 2.805774 3.917945 3.063825 0.000000 11 H 1.085674 2.281821 3.358652 2.490522 1.744678 12 H 2.180724 1.745165 3.065725 3.840997 2.276342 13 H 4.508016 4.094642 2.415354 4.237744 5.118810 14 H 3.876881 3.499348 3.040367 4.468228 4.150007 15 H 2.766734 4.774188 4.661129 3.038857 2.445084 16 H 3.487094 5.374688 4.418211 2.407242 3.694891 11 12 13 14 15 11 H 0.000000 12 H 2.919048 0.000000 13 H 5.281137 3.665403 0.000000 14 H 4.790659 2.394707 1.824813 0.000000 15 H 3.558147 3.922822 5.277294 4.613867 0.000000 16 H 4.110343 4.898488 5.124120 5.104852 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): 5.5372634 2.2799594 1.8212012 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 219.0543026458 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) = -231.683358967 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.51D-02 4.08D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.55D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.01D-05 6.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.24D-07 5.16D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.51D-10 5.35D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.11D-12 3.78D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142853 -0.000205048 -0.001035726 2 6 0.000337234 0.000469188 0.000035487 3 6 0.000183092 -0.000021918 0.000573503 4 6 -0.000352232 0.000343831 -0.000570493 5 6 0.000133915 -0.000508899 -0.000103367 6 6 -0.000129381 0.000440640 0.000820706 7 1 -0.000119251 -0.000298668 -0.000380616 8 1 0.000079291 0.000145426 -0.000120806 9 1 0.000045839 -0.000120997 -0.000236656 10 1 0.000053183 0.000113058 0.000487126 11 1 0.000220631 -0.000333470 0.000015933 12 1 -0.000237456 -0.000176532 0.000281439 13 1 0.000022805 0.000106543 0.000039776 14 1 -0.000046059 -0.000089476 0.000163120 15 1 -0.000059934 0.000113152 0.000171938 16 1 0.000011177 0.000023170 -0.000141363 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035726 RMS 0.000310667 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 = 13.35731 # 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 0.775072 1.072363 -0.299604 2 6 0 1.433724 -0.063794 0.446774 3 6 0 2.125115 -1.021113 -0.134134 4 6 0 -2.139276 -1.000191 -0.213205 5 6 0 -1.398632 -0.127823 0.435496 6 6 0 -0.794320 1.116421 -0.171095 7 1 0 1.178925 2.014402 0.059246 8 1 0 1.324276 -0.060500 1.517319 9 1 0 -1.196882 -0.283146 1.480662 10 1 0 -1.217293 1.276991 -1.155994 11 1 0 -1.073993 1.969808 0.439065 12 1 0 1.036473 0.991802 -1.348230 13 1 0 2.586403 -1.810221 0.428675 14 1 0 2.255474 -1.057273 -1.200275 15 1 0 -2.366603 -0.888052 -1.257706 16 1 0 -2.546816 -1.866441 0.272446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510548 0.000000 3 C 2.496525 1.316030 0.000000 4 C 3.577201 3.752166 4.265175 0.000000 5 C 2.589557 2.833102 3.679570 1.315444 0.000000 6 C 1.575261 2.595930 3.618497 2.508132 1.510393 7 H 1.085959 2.129319 3.185439 4.491376 3.372609 8 H 2.210478 1.076130 2.071573 3.984210 2.930717 9 H 2.982508 2.834983 3.766673 2.066748 1.075733 10 H 2.178255 3.375568 4.182961 2.631437 2.130546 11 H 2.184051 3.228660 4.416838 3.221984 2.122607 12 H 1.083715 2.119936 2.590559 3.916848 3.219468 13 H 3.481466 2.092607 1.073422 4.837376 4.325623 14 H 2.745569 2.091661 1.074689 4.504597 4.110001 15 H 3.825090 4.245839 4.632024 1.074818 2.093287 16 H 4.471996 4.373171 4.765168 1.073469 2.089906 6 7 8 9 10 6 C 0.000000 7 H 2.180166 0.000000 8 H 2.953699 2.540142 0.000000 9 H 2.202078 3.597723 2.531235 0.000000 10 H 1.083842 2.786116 3.923654 3.063724 0.000000 11 H 1.085717 2.285146 3.322120 2.485122 1.744920 12 H 2.180133 1.745564 3.066193 3.823088 2.279857 13 H 4.511569 4.092092 2.416533 4.213298 5.148802 14 H 3.883993 3.490063 3.040724 4.439083 4.184598 15 H 2.769605 4.767534 4.691289 3.038556 2.453299 16 H 3.487898 5.384008 4.449324 2.406020 3.699897 11 12 13 14 15 11 H 0.000000 12 H 2.933426 0.000000 13 H 5.261866 3.662104 0.000000 14 H 4.789156 2.388841 1.824808 0.000000 15 H 3.566124 3.888827 5.312867 4.625530 0.000000 16 H 4.112636 4.861698 5.135904 5.087794 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): 5.5519378 2.2745590 1.8195958 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 219.0448398856 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) = -231.683621370 A.U. after 10 cycles Convg = 0.6472D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.51D-02 4.17D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.54D-03 1.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.96D-05 7.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.22D-07 5.07D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.43D-10 5.23D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.11D-12 3.78D-07. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231311 -0.000327347 -0.001276953 2 6 0.000432040 0.000619374 0.000033577 3 6 0.000153842 -0.000039467 0.000724573 4 6 -0.000392734 0.000402800 -0.000729015 5 6 0.000194592 -0.000608401 -0.000132815 6 6 -0.000119811 0.000488968 0.001094504 7 1 -0.000121468 -0.000310067 -0.000438168 8 1 0.000107448 0.000186128 -0.000141201 9 1 0.000064019 -0.000151637 -0.000235273 10 1 0.000039093 0.000143822 0.000528982 11 1 0.000246378 -0.000351334 0.000058662 12 1 -0.000271938 -0.000216177 0.000274649 13 1 0.000031581 0.000119316 0.000060661 14 1 -0.000070812 -0.000116634 0.000197894 15 1 -0.000077578 0.000138503 0.000151214 16 1 0.000016658 0.000022154 -0.000171291 ------------------------------------------------------------------- Cartesian Forces: Max 0.001276953 RMS 0.000379966 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 = 13.64794 # 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 0.770736 1.064930 -0.314066 2 6 0 1.439054 -0.055786 0.447009 3 6 0 2.126685 -1.021492 -0.124578 4 6 0 -2.144264 -0.995435 -0.222112 5 6 0 -1.395614 -0.135135 0.433361 6 6 0 -0.794512 1.119099 -0.155610 7 1 0 1.184728 2.014283 0.012811 8 1 0 1.340149 -0.033750 1.518451 9 1 0 -1.182467 -0.309683 1.473171 10 1 0 -1.233743 1.307247 -1.128494 11 1 0 -1.055762 1.959298 0.480536 12 1 0 1.010958 0.956270 -1.365247 13 1 0 2.595761 -1.799970 0.446531 14 1 0 2.246017 -1.075295 -1.191275 15 1 0 -2.383495 -0.865178 -1.261838 16 1 0 -2.546977 -1.869623 0.253261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510592 0.000000 3 C 2.495527 1.316106 0.000000 4 C 3.570824 3.764416 4.272142 0.000000 5 C 2.586866 2.835811 3.674713 1.315385 0.000000 6 C 1.574180 2.594672 3.621669 2.509484 1.510402 7 H 1.086052 2.130351 3.181523 4.493971 3.384527 8 H 2.211209 1.076223 2.072153 4.011924 2.944844 9 H 2.983082 2.826631 3.742988 2.066226 1.075687 10 H 2.177142 3.388792 4.209911 2.636839 2.132148 11 H 2.183434 3.207147 4.402186 3.226298 2.122351 12 H 1.083742 2.119386 2.587595 3.882182 3.196521 13 H 3.480930 2.092881 1.073418 4.854090 4.324688 14 H 2.743449 2.091546 1.074699 4.496690 4.096929 15 H 3.817428 4.264640 4.653979 1.074816 2.093459 16 H 4.465498 4.383604 4.764998 1.073480 2.089622 6 7 8 9 10 6 C 0.000000 7 H 2.178786 0.000000 8 H 2.947596 2.546674 0.000000 9 H 2.201103 3.624511 2.538067 0.000000 10 H 1.083894 2.766131 3.928042 3.063617 0.000000 11 H 1.085757 2.289451 3.284798 2.479849 1.745229 12 H 2.179325 1.746033 3.066631 3.803994 2.284277 13 H 4.514143 4.089945 2.417665 4.189266 5.176930 14 H 3.890088 3.481616 3.041057 4.409075 4.217722 15 H 2.772357 4.759017 4.720890 3.038308 2.461532 16 H 3.488663 5.391490 4.481170 2.404887 3.704906 11 12 13 14 15 11 H 0.000000 12 H 2.946916 0.000000 13 H 5.240885 3.659372 0.000000 14 H 4.785964 2.383882 1.824797 0.000000 15 H 3.574410 3.853657 5.346527 4.634815 0.000000 16 H 4.115338 4.823291 5.146839 5.068573 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): 5.5660869 2.2700361 1.8186376 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 219.0490246041 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) = -231.683943488 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.52D-02 4.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.52D-03 1.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.92D-05 7.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.20D-07 4.96D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.34D-10 5.06D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.03D-12 3.71D-07. Inverted reduced A of dimension 224 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000328851 -0.000457211 -0.001486201 2 6 0.000526411 0.000764330 0.000019158 3 6 0.000136181 -0.000048520 0.000866640 4 6 -0.000436005 0.000476330 -0.000873181 5 6 0.000240071 -0.000702727 -0.000162102 6 6 -0.000094691 0.000509226 0.001349126 7 1 -0.000124588 -0.000317108 -0.000485500 8 1 0.000133420 0.000224018 -0.000157213 9 1 0.000078329 -0.000180137 -0.000239336 10 1 0.000026722 0.000168600 0.000561517 11 1 0.000268742 -0.000363462 0.000097881 12 1 -0.000301080 -0.000250980 0.000263883 13 1 0.000040565 0.000133346 0.000079937 14 1 -0.000091957 -0.000141452 0.000226238 15 1 -0.000092458 0.000163886 0.000138229 16 1 0.000019190 0.000021860 -0.000199075 ------------------------------------------------------------------- Cartesian Forces: Max 0.001486201 RMS 0.000445525 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 13.93859 # 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 0.766000 1.057335 -0.328279 2 6 0 1.444525 -0.047471 0.446973 3 6 0 2.127906 -1.021880 -0.115012 4 6 0 -2.148936 -0.990548 -0.231085 5 6 0 -1.392683 -0.142274 0.431199 6 6 0 -0.794317 1.121444 -0.140049 7 1 0 1.189129 2.013271 -0.033554 8 1 0 1.356699 -0.006182 1.518909 9 1 0 -1.168549 -0.335874 1.465270 10 1 0 -1.249171 1.336689 -1.100109 11 1 0 -1.036570 1.947993 0.521080 12 1 0 0.984757 0.920878 -1.380934 13 1 0 2.604910 -1.789426 0.464265 14 1 0 2.235649 -1.093923 -1.181873 15 1 0 -2.399558 -0.842288 -1.265708 16 1 0 -2.546996 -1.872580 0.233622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510631 0.000000 3 C 2.494675 1.316172 0.000000 4 C 3.563723 3.776522 4.278531 0.000000 5 C 2.583753 2.838835 3.669686 1.315336 0.000000 6 C 1.572937 2.592946 3.624066 2.510735 1.510414 7 H 1.086147 2.131383 3.178062 4.494956 3.395310 8 H 2.211808 1.076320 2.072704 4.039918 2.959854 9 H 2.983342 2.819266 3.719478 2.065763 1.075648 10 H 2.175931 3.400788 4.235317 2.642123 2.133737 11 H 2.182645 3.184839 4.386190 3.230811 2.122290 12 H 1.083770 2.119040 2.585276 3.846522 3.172750 13 H 3.480483 2.093132 1.073416 4.870397 4.323766 14 H 2.741606 2.091430 1.074705 4.487680 4.083189 15 H 3.808949 4.282754 4.674856 1.074819 2.093635 16 H 4.458259 4.394176 4.764445 1.073491 2.089362 6 7 8 9 10 6 C 0.000000 7 H 2.177328 0.000000 8 H 2.941182 2.552727 0.000000 9 H 2.200199 3.650152 2.547244 0.000000 10 H 1.083946 2.746017 3.931045 3.063518 0.000000 11 H 1.085800 2.294693 3.246875 2.474867 1.745607 12 H 2.178332 1.746574 3.067062 3.783786 2.289584 13 H 4.515872 4.088125 2.418732 4.165791 5.203249 14 H 3.895375 3.473974 3.041375 4.378421 4.249533 15 H 2.774914 4.748799 4.750014 3.038104 2.469566 16 H 3.489368 5.397208 4.513783 2.403859 3.709797 11 12 13 14 15 11 H 0.000000 12 H 2.959457 0.000000 13 H 5.218420 3.657240 0.000000 14 H 4.781288 2.379870 1.824787 0.000000 15 H 3.582738 3.817803 5.379086 4.642789 0.000000 16 H 4.118349 4.783668 5.157736 5.048131 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): 5.5805946 2.2659224 1.8180950 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 219.0629911705 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) = -231.684319417 A.U. after 10 cycles Convg = 0.7287D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.52D-02 4.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.50D-03 1.24D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.87D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.18D-07 4.84D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.23D-10 4.86D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.02D-12 3.66D-07. Inverted reduced A of dimension 224 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000429557 -0.000584674 -0.001658469 2 6 0.000617998 0.000900121 -0.000006606 3 6 0.000128183 -0.000050033 0.000994655 4 6 -0.000481835 0.000557778 -0.001000090 5 6 0.000272251 -0.000786555 -0.000188602 6 6 -0.000057798 0.000504608 0.001574570 7 1 -0.000130223 -0.000323323 -0.000523364 8 1 0.000157328 0.000258438 -0.000172871 9 1 0.000089113 -0.000205111 -0.000246205 10 1 0.000017711 0.000186427 0.000588136 11 1 0.000288503 -0.000373306 0.000130157 12 1 -0.000325654 -0.000279992 0.000254667 13 1 0.000049352 0.000147962 0.000096448 14 1 -0.000110009 -0.000163496 0.000251965 15 1 -0.000104769 0.000187910 0.000130304 16 1 0.000019408 0.000023245 -0.000224695 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658469 RMS 0.000504857 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 14.22926 # 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 0.760891 1.049563 -0.342215 2 6 0 1.450167 -0.038887 0.446636 3 6 0 2.128959 -1.022215 -0.105421 4 6 0 -2.153483 -0.985447 -0.240100 5 6 0 -1.389866 -0.149285 0.429025 6 6 0 -0.793757 1.123387 -0.124463 7 1 0 1.192124 2.011351 -0.079671 8 1 0 1.373872 0.022106 1.518617 9 1 0 -1.155078 -0.361822 1.456958 10 1 0 -1.263574 1.365140 -1.070973 11 1 0 -1.016537 1.935904 0.560554 12 1 0 0.958010 0.885730 -1.395271 13 1 0 2.614062 -1.778497 0.481891 14 1 0 2.224656 -1.113037 -1.172001 15 1 0 -2.415063 -0.819212 -1.269272 16 1 0 -2.547122 -1.875202 0.213542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510665 0.000000 3 C 2.493981 1.316229 0.000000 4 C 3.556019 3.788651 4.284717 0.000000 5 C 2.580273 2.842233 3.664665 1.315297 0.000000 6 C 1.571559 2.590797 3.625774 2.511853 1.510427 7 H 1.086245 2.132384 3.175034 4.494399 3.404966 8 H 2.212263 1.076422 2.073224 4.068228 2.975707 9 H 2.983282 2.812889 3.696221 2.065364 1.075614 10 H 2.174658 3.411571 4.259229 2.647177 2.135281 11 H 2.181707 3.161867 4.368997 3.235426 2.122425 12 H 1.083800 2.118904 2.583619 3.810133 3.148306 13 H 3.480131 2.093355 1.073416 4.886684 4.323027 14 H 2.740071 2.091319 1.074709 4.478038 4.069014 15 H 3.799795 4.300378 4.695093 1.074827 2.093810 16 H 4.450401 4.405077 4.763932 1.073502 2.089129 6 7 8 9 10 6 C 0.000000 7 H 2.175824 0.000000 8 H 2.934475 2.558251 0.000000 9 H 2.199384 3.674580 2.558670 0.000000 10 H 1.083999 2.725935 3.932663 3.063430 0.000000 11 H 1.085846 2.300818 3.208514 2.470279 1.746046 12 H 2.177182 1.747180 3.067495 3.762544 2.295743 13 H 4.516838 4.086588 2.419719 4.142963 5.227801 14 H 3.899968 3.467147 3.041678 4.347224 4.280107 15 H 2.777213 4.736986 4.778720 3.037943 2.477225 16 H 3.489996 5.401225 4.547217 2.402954 3.714470 11 12 13 14 15 11 H 0.000000 12 H 2.971018 0.000000 13 H 5.194633 3.655728 0.000000 14 H 4.775261 2.376828 1.824782 0.000000 15 H 3.590933 3.781577 5.410998 4.650032 0.000000 16 H 4.121606 4.743097 5.169059 5.026976 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): 5.5959698 2.2619535 1.8178291 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 219.0843876010 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) = -231.684741975 A.U. after 10 cycles Convg = 0.8791D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.52D-02 4.75D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.48D-03 1.28D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.82D-05 7.28D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.16D-07 4.86D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.11D-10 4.61D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.99D-12 3.57D-07. Inverted reduced A of dimension 224 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000528033 -0.000703575 -0.001790384 2 6 0.000704995 0.001023233 -0.000042302 3 6 0.000128282 -0.000045016 0.001105487 4 6 -0.000529433 0.000643081 -0.001107111 5 6 0.000291986 -0.000858218 -0.000210696 6 6 -0.000012881 0.000477197 0.001764547 7 1 -0.000138256 -0.000329129 -0.000551168 8 1 0.000178948 0.000288550 -0.000189713 9 1 0.000096512 -0.000225862 -0.000254323 10 1 0.000012266 0.000196896 0.000608837 11 1 0.000304986 -0.000381262 0.000154287 12 1 -0.000344999 -0.000302403 0.000248152 13 1 0.000057645 0.000162546 0.000109635 14 1 -0.000125097 -0.000182315 0.000276433 15 1 -0.000114477 0.000209753 0.000126035 16 1 0.000017555 0.000026523 -0.000247716 ------------------------------------------------------------------- Cartesian Forces: Max 0.001790384 RMS 0.000556154 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 = 14.51993 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Maximum number of steps reached. 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 0.87192 5 -0.01449 1.16253 6 -0.02052 1.45313 7 -0.02666 1.74373 8 -0.03265 2.03434 9 -0.03828 2.32493 10 -0.04341 2.61549 11 -0.04796 2.90596 12 -0.05188 3.19630 13 -0.05524 3.48656 14 -0.05813 3.77689 15 -0.06064 4.06736 16 -0.06283 4.35794 17 -0.06476 4.64858 18 -0.06646 4.93924 19 -0.06795 5.22992 20 -0.06925 5.52059 21 -0.07041 5.81126 22 -0.07142 6.10192 23 -0.07232 6.39256 24 -0.07313 6.68318 25 -0.07386 6.97381 26 -0.07452 7.26444 27 -0.07512 7.55509 28 -0.07568 7.84576 29 -0.07620 8.13644 30 -0.07668 8.42713 31 -0.07713 8.71783 32 -0.07754 9.00852 33 -0.07792 9.29922 34 -0.07826 9.58990 35 -0.07857 9.88059 36 -0.07886 10.17128 37 -0.07911 10.46197 38 -0.07933 10.75266 39 -0.07953 11.04335 40 -0.07970 11.33405 41 -0.07984 11.62475 42 -0.07996 11.91542 43 -0.08006 12.20578 44 -0.08014 12.49306 45 -0.08022 12.77736 46 -0.08036 13.06683 47 -0.08056 13.35731 48 -0.08082 13.64794 49 -0.08114 13.93859 50 -0.08152 14.22926 51 -0.08194 14.51993 -------------------------------------------------------------------------- Total number of points: 50 Total number of gradient calculations: 51 Total number of Hessian calculations: 51 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760891 1.049563 -0.342215 2 6 0 1.450167 -0.038887 0.446636 3 6 0 2.128959 -1.022215 -0.105421 4 6 0 -2.153483 -0.985447 -0.240100 5 6 0 -1.389866 -0.149285 0.429025 6 6 0 -0.793757 1.123387 -0.124463 7 1 0 1.192124 2.011351 -0.079671 8 1 0 1.373872 0.022106 1.518617 9 1 0 -1.155078 -0.361822 1.456958 10 1 0 -1.263574 1.365140 -1.070973 11 1 0 -1.016537 1.935904 0.560554 12 1 0 0.958010 0.885730 -1.395271 13 1 0 2.614062 -1.778497 0.481891 14 1 0 2.224656 -1.113037 -1.172001 15 1 0 -2.415063 -0.819212 -1.269272 16 1 0 -2.547122 -1.875202 0.213542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510665 0.000000 3 C 2.493981 1.316229 0.000000 4 C 3.556019 3.788651 4.284717 0.000000 5 C 2.580273 2.842233 3.664665 1.315297 0.000000 6 C 1.571559 2.590797 3.625774 2.511853 1.510427 7 H 1.086245 2.132384 3.175034 4.494399 3.404966 8 H 2.212263 1.076422 2.073224 4.068228 2.975707 9 H 2.983282 2.812889 3.696221 2.065364 1.075614 10 H 2.174658 3.411571 4.259229 2.647177 2.135281 11 H 2.181707 3.161867 4.368997 3.235426 2.122425 12 H 1.083800 2.118904 2.583619 3.810133 3.148306 13 H 3.480131 2.093355 1.073416 4.886684 4.323027 14 H 2.740071 2.091319 1.074709 4.478038 4.069014 15 H 3.799795 4.300378 4.695093 1.074827 2.093810 16 H 4.450401 4.405077 4.763932 1.073502 2.089129 6 7 8 9 10 6 C 0.000000 7 H 2.175824 0.000000 8 H 2.934475 2.558251 0.000000 9 H 2.199384 3.674580 2.558670 0.000000 10 H 1.083999 2.725935 3.932663 3.063430 0.000000 11 H 1.085846 2.300818 3.208514 2.470279 1.746046 12 H 2.177182 1.747180 3.067495 3.762544 2.295743 13 H 4.516838 4.086588 2.419719 4.142963 5.227801 14 H 3.899968 3.467147 3.041678 4.347224 4.280107 15 H 2.777213 4.736986 4.778720 3.037943 2.477225 16 H 3.489996 5.401225 4.547217 2.402954 3.714470 11 12 13 14 15 11 H 0.000000 12 H 2.971018 0.000000 13 H 5.194633 3.655728 0.000000 14 H 4.775261 2.376828 1.824782 0.000000 15 H 3.590933 3.781577 5.410998 4.650032 0.000000 16 H 4.121606 4.743097 5.169059 5.026976 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): 5.5959698 2.2619535 1.8178291 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17089 -11.16926 -11.16891 -11.16854 -11.15507 Alpha occ. eigenvalues -- -11.15342 -1.09577 -1.04767 -0.97422 -0.86686 Alpha occ. eigenvalues -- -0.77359 -0.73439 -0.65917 -0.62417 -0.60757 Alpha occ. eigenvalues -- -0.58528 -0.56016 -0.52321 -0.49469 -0.48151 Alpha occ. eigenvalues -- -0.45742 -0.35930 -0.35727 Alpha virt. eigenvalues -- 0.18149 0.20664 0.27531 0.28041 0.31181 Alpha virt. eigenvalues -- 0.31576 0.32991 0.33724 0.35818 0.37817 Alpha virt. eigenvalues -- 0.40705 0.42602 0.45594 0.47137 0.57048 Alpha virt. eigenvalues -- 0.59346 0.62584 0.84176 0.93078 0.93587 Alpha virt. eigenvalues -- 0.95570 0.97181 1.01355 1.02416 1.06118 Alpha virt. eigenvalues -- 1.08896 1.09899 1.10486 1.12301 1.13215 Alpha virt. eigenvalues -- 1.18756 1.20058 1.27796 1.30775 1.33834 Alpha virt. eigenvalues -- 1.34735 1.35841 1.37900 1.40505 1.41644 Alpha virt. eigenvalues -- 1.42688 1.45965 1.59890 1.66632 1.71351 Alpha virt. eigenvalues -- 1.76166 1.85673 1.96356 2.17307 2.24701 Alpha virt. eigenvalues -- 2.61881 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.441866 0.274016 -0.081868 0.001578 -0.071728 0.226966 2 C 0.274016 5.274122 0.548734 -0.000380 -0.014778 -0.068097 3 C -0.081868 0.548734 5.186483 -0.000217 0.000609 0.000893 4 C 0.001578 -0.000380 -0.000217 5.191115 0.547615 -0.078551 5 C -0.071728 -0.014778 0.000609 0.547615 5.264899 0.271084 6 C 0.226966 -0.068097 0.000893 -0.078551 0.271084 5.451161 7 H 0.385315 -0.049519 0.000867 -0.000037 0.003448 -0.045104 8 H -0.039589 0.398779 -0.040383 -0.000014 -0.000271 0.000434 9 H -0.000294 0.001092 0.000046 -0.041715 0.399986 -0.040925 10 H -0.038455 0.003055 -0.000050 0.000843 -0.048904 0.392863 11 H -0.045650 0.001923 -0.000026 0.001545 -0.049890 0.387933 12 H 0.394280 -0.052834 0.001321 0.000213 0.002078 -0.040185 13 H 0.002734 -0.051058 0.395524 0.000006 0.000024 -0.000070 14 H -0.001901 -0.055098 0.400351 -0.000006 0.000028 0.000026 15 H 0.000002 0.000020 -0.000007 0.399886 -0.054980 -0.001763 16 H -0.000068 0.000007 0.000004 0.396573 -0.051226 0.002602 7 8 9 10 11 12 1 C 0.385315 -0.039589 -0.000294 -0.038455 -0.045650 0.394280 2 C -0.049519 0.398779 0.001092 0.003055 0.001923 -0.052834 3 C 0.000867 -0.040383 0.000046 -0.000050 -0.000026 0.001321 4 C -0.000037 -0.000014 -0.041715 0.000843 0.001545 0.000213 5 C 0.003448 -0.000271 0.399986 -0.048904 -0.049890 0.002078 6 C -0.045104 0.000434 -0.040925 0.392863 0.387933 -0.040185 7 H 0.508946 -0.000439 0.000000 0.001113 -0.003335 -0.023724 8 H -0.000439 0.460229 0.000772 -0.000012 0.000266 0.002247 9 H 0.000000 0.000772 0.460014 0.002206 -0.001021 -0.000004 10 H 0.001113 -0.000012 0.002206 0.490249 -0.023941 -0.004177 11 H -0.003335 0.000266 -0.001021 -0.023941 0.510726 0.002480 12 H -0.023724 0.002247 -0.000004 -0.004177 0.002480 0.494832 13 H -0.000067 -0.001977 -0.000001 0.000001 0.000001 0.000085 14 H 0.000083 0.002291 0.000002 -0.000003 0.000000 0.002566 15 H -0.000001 0.000001 0.002355 0.002225 0.000043 0.000001 16 H 0.000000 -0.000001 -0.002200 0.000044 -0.000065 0.000000 13 14 15 16 1 C 0.002734 -0.001901 0.000002 -0.000068 2 C -0.051058 -0.055098 0.000020 0.000007 3 C 0.395524 0.400351 -0.000007 0.000004 4 C 0.000006 -0.000006 0.399886 0.396573 5 C 0.000024 0.000028 -0.054980 -0.051226 6 C -0.000070 0.000026 -0.001763 0.002602 7 H -0.000067 0.000083 -0.000001 0.000000 8 H -0.001977 0.002291 0.000001 -0.000001 9 H -0.000001 0.000002 0.002355 -0.002200 10 H 0.000001 -0.000003 0.002225 0.000044 11 H 0.000001 0.000000 0.000043 -0.000065 12 H 0.000085 0.002566 0.000001 0.000000 13 H 0.468321 -0.021726 0.000000 0.000000 14 H -0.021726 0.469049 0.000000 0.000000 15 H 0.000000 0.000000 0.472589 -0.021852 16 H 0.000000 0.000000 -0.021852 0.467605 Mulliken atomic charges: 1 1 C -0.447204 2 C -0.209985 3 C -0.412282 4 C -0.418453 5 C -0.197996 6 C -0.459266 7 H 0.222455 8 H 0.217667 9 H 0.219688 10 H 0.222944 11 H 0.219012 12 H 0.220820 13 H 0.208203 14 H 0.204337 15 H 0.201482 16 H 0.208577 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003929 2 C 0.007682 3 C 0.000258 4 C -0.008394 5 C 0.021692 6 C -0.017310 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.920655 2 C -0.476896 3 C -0.903152 4 C -0.909011 5 C -0.433916 6 C -0.986566 7 H 0.496727 8 H 0.413619 9 H 0.387423 10 H 0.449854 11 H 0.469188 12 H 0.400070 13 H 0.593013 14 H 0.407435 15 H 0.438076 16 H 0.574791 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.023858 2 C -0.063278 3 C 0.097296 4 C 0.103856 5 C -0.046493 6 C -0.067524 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): = 725.6669 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0535 Y= 0.3427 Z= 0.0531 Tot= 0.3509 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7199 YY= -38.2257 ZZ= -36.4561 XY= -0.1560 XZ= 0.6099 YZ= -0.2824 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9194 YY= 0.5749 ZZ= 2.3445 XY= -0.1560 XZ= 0.6099 YZ= -0.2824 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2092 YYY= 0.2125 ZZZ= 0.6852 XYY= 0.1808 XXY= -7.7096 XXZ= -3.0642 XZZ= 0.3257 YZZ= -0.7380 YYZ= 1.8236 XYZ= 0.4033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -689.8105 YYYY= -256.8076 ZZZZ= -94.4598 XXXY= -0.9952 XXXZ= 2.0378 YYYX= 2.6981 YYYZ= 5.4612 ZZZX= -3.3126 ZZZY= 6.0890 XXYY= -135.2731 XXZZ= -117.1596 YYZZ= -59.9950 XXYZ= 0.8497 YYXZ= -1.8602 ZZXY= -1.4227 N-N= 2.190843876010D+02 E-N=-9.764255653585D+02 KE= 2.312640202665D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.520 -0.554 51.612 2.916 5.971 48.749 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000528033 -0.000703575 -0.001790384 2 6 0.000704995 0.001023233 -0.000042302 3 6 0.000128282 -0.000045016 0.001105487 4 6 -0.000529433 0.000643081 -0.001107111 5 6 0.000291986 -0.000858218 -0.000210696 6 6 -0.000012881 0.000477197 0.001764547 7 1 -0.000138256 -0.000329129 -0.000551168 8 1 0.000178948 0.000288550 -0.000189713 9 1 0.000096512 -0.000225862 -0.000254323 10 1 0.000012266 0.000196896 0.000608837 11 1 0.000304986 -0.000381262 0.000154287 12 1 -0.000344999 -0.000302403 0.000248152 13 1 0.000057645 0.000162546 0.000109635 14 1 -0.000125097 -0.000182315 0.000276433 15 1 -0.000114477 0.000209753 0.000126035 16 1 0.000017555 0.000026523 -0.000247716 ------------------------------------------------------------------- Cartesian Forces: Max 0.001790384 RMS 0.000556154 This type of calculation cannot be archived. ABALONE: AN EXPRESSION OF DISBELIEF. Job cpu time: 0 days 0 hours 3 minutes 29.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 08 16:14:16 2013.