Entering Link 1 = C:\G09W\l1.exe PID= 640. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 09-Nov-2011 ****************************************** %chk=H:\Module3\boat_IRC_part3.chk ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g scrf=check guess=input geom=connectivity ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,38=1,40=1,42=50,44=3,57=2,71=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; 4/5=15/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,42=50,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=2,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.20652 1.07003 0.17825 C 0. 1.38976 -0.41374 C -1.20652 1.07003 0.17825 C -1.20652 -1.07003 0.17825 C 0. -1.38976 -0.41374 C 1.20652 -1.07003 0.17825 H 2.12386 1.27621 -0.3407 H 0. 1.56708 -1.47542 H 0. -1.56708 -1.47542 H 1.28066 -1.09588 1.25012 H 2.12386 -1.27621 -0.3407 H 1.28066 1.09588 1.25012 H -2.12386 1.27621 -0.3407 H -1.28066 1.09588 1.25012 H -1.28066 -1.09588 1.25012 H -2.12386 -1.27621 -0.3407 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 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 1.206524 1.070028 0.178254 2 6 0 0.000000 1.389757 -0.413743 3 6 0 -1.206524 1.070028 0.178254 4 6 0 -1.206524 -1.070028 0.178254 5 6 0 0.000000 -1.389757 -0.413743 6 6 0 1.206524 -1.070028 0.178254 7 1 0 2.123860 1.276210 -0.340698 8 1 0 0.000000 1.567081 -1.475422 9 1 0 0.000000 -1.567081 -1.475422 10 1 0 1.280661 -1.095877 1.250116 11 1 0 2.123860 -1.276210 -0.340698 12 1 0 1.280661 1.095877 1.250116 13 1 0 -2.123860 1.276210 -0.340698 14 1 0 -1.280661 1.095877 1.250116 15 1 0 -1.280661 -1.095877 1.250116 16 1 0 -2.123860 -1.276210 -0.340698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381444 0.000000 3 C 2.413048 1.381444 0.000000 4 C 3.225313 2.802981 2.140056 0.000000 5 C 2.802981 2.779514 2.802981 1.381444 0.000000 6 C 2.140056 2.802981 3.225313 2.413048 1.381444 7 H 1.073930 2.128147 3.376874 4.106775 3.409325 8 H 2.106515 1.076386 2.106515 3.338366 3.141664 9 H 3.338366 3.141664 3.338366 2.106515 1.076386 10 H 2.417753 3.253751 3.467870 2.708440 2.120115 11 H 2.572090 3.409325 4.106775 3.376874 2.128147 12 H 1.074734 2.120115 2.708440 3.467870 3.253751 13 H 3.376874 2.128147 1.073930 2.572090 3.409325 14 H 2.708440 2.120115 1.074734 2.417753 3.253751 15 H 3.467870 3.253751 2.417753 1.074734 2.120115 16 H 4.106775 3.409325 2.572090 1.073930 2.128147 6 7 8 9 10 6 C 0.000000 7 H 2.572090 0.000000 8 H 3.338366 2.425487 0.000000 9 H 2.106515 3.725947 3.134162 0.000000 10 H 1.074734 2.977998 4.019950 3.048063 0.000000 11 H 1.073930 2.552420 3.725947 2.425487 1.809474 12 H 2.417753 1.809474 3.048063 4.019950 2.191753 13 H 4.106775 4.247719 2.425487 3.725947 4.443899 14 H 3.467870 3.762176 3.048063 4.019950 3.371075 15 H 2.708440 4.443899 4.019950 3.048063 2.561321 16 H 3.376874 4.955600 3.725947 2.425487 3.762176 11 12 13 14 15 11 H 0.000000 12 H 2.977998 0.000000 13 H 4.955600 3.762176 0.000000 14 H 4.443899 2.561321 1.809474 0.000000 15 H 3.762176 3.371075 2.977998 2.191753 0.000000 16 H 4.247719 4.443899 2.552420 2.977998 1.809474 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Rotational constants (GHZ): 4.5344429 3.7587745 2.3800570 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 228.8234201549 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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 file: "H:\Module3\boat_opt_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.602801426 A.U. after 1 cycles Convg = 0.2739D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D+01 4.04D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D+00 2.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.80D-03 2.40D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-05 2.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-07 1.42D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-09 1.01D-05. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-12 5.91D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-14 3.95D-08. 1 vectors produced by pass 8 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-16 1.98D-09. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 62.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16959 -11.16903 -11.16870 -11.16842 -11.15178 Alpha occ. eigenvalues -- -11.15087 -1.09236 -1.03908 -0.94464 -0.87850 Alpha occ. eigenvalues -- -0.77573 -0.72492 -0.66477 -0.62742 -0.61193 Alpha occ. eigenvalues -- -0.56331 -0.54074 -0.52280 -0.50453 -0.48518 Alpha occ. eigenvalues -- -0.47651 -0.31345 -0.29215 Alpha virt. eigenvalues -- 0.14565 0.17062 0.26434 0.28729 0.30566 Alpha virt. eigenvalues -- 0.31834 0.34067 0.35694 0.37638 0.38680 Alpha virt. eigenvalues -- 0.38917 0.42530 0.43024 0.48109 0.53548 Alpha virt. eigenvalues -- 0.59314 0.63309 0.84112 0.87190 0.96818 Alpha virt. eigenvalues -- 0.96900 0.98623 1.00499 1.01008 1.07039 Alpha virt. eigenvalues -- 1.08307 1.09470 1.12966 1.16183 1.18651 Alpha virt. eigenvalues -- 1.25692 1.25774 1.31739 1.32576 1.32641 Alpha virt. eigenvalues -- 1.36824 1.37279 1.37380 1.40825 1.41320 Alpha virt. eigenvalues -- 1.43821 1.46688 1.47366 1.61210 1.78629 Alpha virt. eigenvalues -- 1.84916 1.86647 1.97400 2.11060 2.63514 Alpha virt. eigenvalues -- 2.69578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342178 0.439117 -0.105686 -0.020006 -0.032984 0.081136 2 C 0.439117 5.282194 0.439117 -0.032984 -0.086027 -0.032984 3 C -0.105686 0.439117 5.342178 0.081136 -0.032984 -0.020006 4 C -0.020006 -0.032984 0.081136 5.342178 0.439117 -0.105686 5 C -0.032984 -0.086027 -0.032984 0.439117 5.282194 0.439117 6 C 0.081136 -0.032984 -0.020006 -0.105686 0.439117 5.342178 7 H 0.392481 -0.044245 0.003243 0.000120 0.000417 -0.009496 8 H -0.043490 0.407738 -0.043490 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043490 0.407738 -0.043490 10 H -0.016300 -0.000074 0.000332 0.000916 -0.054366 0.395183 11 H -0.009496 0.000417 0.000120 0.003243 -0.044245 0.392481 12 H 0.395183 -0.054366 0.000916 0.000332 -0.000074 -0.016300 13 H 0.003243 -0.044245 0.392481 -0.009496 0.000417 0.000120 14 H 0.000916 -0.054366 0.395183 -0.016300 -0.000074 0.000332 15 H 0.000332 -0.000074 -0.016300 0.395183 -0.054366 0.000916 16 H 0.000120 0.000417 -0.009496 0.392481 -0.044245 0.003243 7 8 9 10 11 12 1 C 0.392481 -0.043490 0.000474 -0.016300 -0.009496 0.395183 2 C -0.044245 0.407738 -0.000293 -0.000074 0.000417 -0.054366 3 C 0.003243 -0.043490 0.000474 0.000332 0.000120 0.000916 4 C 0.000120 0.000474 -0.043490 0.000916 0.003243 0.000332 5 C 0.000417 -0.000293 0.407738 -0.054366 -0.044245 -0.000074 6 C -0.009496 0.000474 -0.043490 0.395183 0.392481 -0.016300 7 H 0.468204 -0.002367 -0.000007 0.000226 -0.000080 -0.023414 8 H -0.002367 0.469840 0.000041 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000041 0.469840 0.002375 -0.002367 -0.000006 10 H 0.000226 -0.000006 0.002375 0.477534 -0.023414 -0.001581 11 H -0.000080 -0.000007 -0.002367 -0.023414 0.468204 0.000226 12 H -0.023414 0.002375 -0.000006 -0.001581 0.000226 0.477534 13 H -0.000059 -0.002367 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000070 -0.000004 0.001750 15 H -0.000004 -0.000006 0.002375 0.001750 -0.000029 -0.000070 16 H -0.000001 -0.000007 -0.002367 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003243 0.000916 0.000332 0.000120 2 C -0.044245 -0.054366 -0.000074 0.000417 3 C 0.392481 0.395183 -0.016300 -0.009496 4 C -0.009496 -0.016300 0.395183 0.392481 5 C 0.000417 -0.000074 -0.054366 -0.044245 6 C 0.000120 0.000332 0.000916 0.003243 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002367 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002367 10 H -0.000004 -0.000070 0.001750 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001750 -0.000070 -0.000004 13 H 0.468204 -0.023414 0.000226 -0.000080 14 H -0.023414 0.477534 -0.001581 0.000226 15 H 0.000226 -0.001581 0.477534 -0.023414 16 H -0.000080 0.000226 -0.023414 0.468204 Mulliken atomic charges: 1 1 C -0.427220 2 C -0.219345 3 C -0.427220 4 C -0.427220 5 C -0.219345 6 C -0.427220 7 H 0.215009 8 H 0.208713 9 H 0.208713 10 H 0.217527 11 H 0.215009 12 H 0.217527 13 H 0.215009 14 H 0.217527 15 H 0.217527 16 H 0.215009 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005316 2 C -0.010631 3 C 0.005316 4 C 0.005316 5 C -0.010631 6 C 0.005316 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064418 2 C -0.168959 3 C 0.064418 4 C 0.064418 5 C -0.168959 6 C 0.064418 7 H 0.005025 8 H 0.022811 9 H 0.022811 10 H 0.003632 11 H 0.005025 12 H 0.003632 13 H 0.005025 14 H 0.003632 15 H 0.003632 16 H 0.005025 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073074 2 C -0.146149 3 C 0.073074 4 C 0.073074 5 C -0.146149 6 C 0.073074 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): = 587.8205 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1570 Tot= 0.1570 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7161 YY= -44.8284 ZZ= -36.1442 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1801 YY= -5.9321 ZZ= 2.7520 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4153 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4407 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2556 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.8094 YYYY= -435.2081 ZZZZ= -89.1569 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4871 XXZZ= -68.2429 YYZZ= -76.0099 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288234201549D+02 E-N=-9.959903404344D+02 KE= 2.312107564746D+02 Exact polarizability: 74.240 0.000 63.752 0.000 0.000 50.357 Approx polarizability: 74.169 0.000 59.562 0.000 0.000 47.618 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127579 -0.000029318 0.000379206 2 6 0.000000000 0.000028134 -0.000128184 3 6 0.000127579 -0.000029318 0.000379206 4 6 0.000127579 0.000029318 0.000379206 5 6 0.000000000 -0.000028134 -0.000128184 6 6 -0.000127579 0.000029318 0.000379206 7 1 0.000010150 0.000013415 0.000063031 8 1 0.000000000 0.000005048 -0.000003388 9 1 0.000000000 -0.000005048 -0.000003388 10 1 0.000071384 -0.000022877 -0.000376451 11 1 0.000010150 -0.000013415 0.000063031 12 1 0.000071384 0.000022877 -0.000376451 13 1 -0.000010150 0.000013415 0.000063031 14 1 -0.000071384 0.000022877 -0.000376451 15 1 -0.000071384 -0.000022877 -0.000376451 16 1 -0.000010150 -0.000013415 0.000063031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379206 RMS 0.000163593 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 0.2912 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 1.209703 1.049014 0.188202 2 6 0 -0.006571 1.389757 -0.405441 3 6 0 -1.203345 1.091042 0.184910 4 6 0 -1.203345 -1.091042 0.184910 5 6 0 -0.006571 -1.389757 -0.405441 6 6 0 1.209703 -1.049014 0.188202 7 1 0 2.123233 1.275253 -0.330638 8 1 0 -0.002836 1.567081 -1.467120 9 1 0 -0.002836 -1.567081 -1.467120 10 1 0 1.283973 -1.110098 1.259979 11 1 0 2.123233 -1.275253 -0.330638 12 1 0 1.283973 1.110098 1.259979 13 1 0 -2.124486 1.277167 -0.334153 14 1 0 -1.277348 1.081655 1.256859 15 1 0 -1.277348 -1.081655 1.256859 16 1 0 -2.124486 -1.277167 -0.334153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395651 0.000000 3 C 2.413417 1.367485 0.000000 4 C 3.225314 2.816939 2.182083 0.000000 5 C 2.789147 2.779514 2.816939 1.367485 0.000000 6 C 2.098028 2.789147 3.225314 2.413417 1.395651 7 H 1.074670 2.134191 3.371327 4.114762 3.412322 8 H 2.116303 1.076392 2.096911 3.352020 3.141666 9 H 3.324800 3.141666 3.352020 2.096911 1.076392 10 H 2.411636 3.269313 3.491066 2.709777 2.125403 11 H 2.550677 3.412322 4.114762 3.371327 2.134191 12 H 1.076082 2.125403 2.709777 3.491066 3.269313 13 H 3.382562 2.122104 1.073578 2.593519 3.406337 14 H 2.707123 2.114956 1.074541 2.423873 3.238208 15 H 3.444880 3.238208 2.423873 1.074541 2.114956 16 H 4.098877 3.406337 2.593519 1.073578 2.122104 6 7 8 9 10 6 C 0.000000 7 H 2.550677 0.000000 8 H 3.324800 2.428359 0.000000 9 H 2.116303 3.727013 3.134162 0.000000 10 H 1.076082 2.987361 4.032398 3.049882 0.000000 11 H 1.074670 2.550507 3.727013 2.428359 1.806017 12 H 2.411636 1.806017 3.049882 4.032398 2.220197 13 H 4.098877 4.247721 2.422615 3.724884 4.456219 14 H 3.444880 3.757869 3.046322 4.007523 3.371077 15 H 2.707123 4.431604 4.007523 3.046322 2.561481 16 H 3.382562 4.955601 3.724884 2.422615 3.766532 11 12 13 14 15 11 H 0.000000 12 H 2.987361 0.000000 13 H 4.955601 3.766532 0.000000 14 H 4.431604 2.561481 1.813060 0.000000 15 H 3.757869 3.371077 2.968670 2.163310 0.000000 16 H 4.247721 4.456219 2.554334 2.968670 1.813060 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5343723 3.7581750 2.3797845 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 228.8204158405 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 453283 trying DSYEV. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.603910291 A.U. after 11 cycles Convg = 0.4490D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D+01 3.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D+00 2.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.78D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.79D-05 2.09D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-07 1.24D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-09 7.67D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-12 4.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-14 2.49D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 62.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002152065 -0.012722313 0.001927343 2 6 -0.003550812 -0.000068275 -0.000696405 3 6 0.001272165 0.011902110 0.000130989 4 6 0.001272165 -0.011902110 0.000130989 5 6 -0.003550812 0.000068275 -0.000696405 6 6 0.002152065 0.012722313 0.001927343 7 1 -0.000121943 -0.000034738 0.000186161 8 1 -0.000137602 0.000107010 0.000009300 9 1 -0.000137602 -0.000107010 0.000009300 10 1 0.000212755 -0.000701113 -0.000713384 11 1 -0.000121943 0.000034738 0.000186161 12 1 0.000212755 0.000701113 -0.000713384 13 1 0.000059064 0.000130087 0.000025634 14 1 0.000114308 -0.000612642 -0.000869637 15 1 0.000114308 0.000612642 -0.000869637 16 1 0.000059064 -0.000130087 0.000025634 ------------------------------------------------------------------- Cartesian Forces: Max 0.012722313 RMS 0.003701856 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 = 0.29108 NET REACTION COORDINATE UP TO THIS POINT = 0.29108 # 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 1.213163 1.027065 0.190210 2 6 0 -0.012734 1.389470 -0.406141 3 6 0 -1.200850 1.111292 0.183791 4 6 0 -1.200850 -1.111292 0.183791 5 6 0 -0.012734 -1.389470 -0.406141 6 6 0 1.213163 -1.027065 0.190210 7 1 0 2.122366 1.274113 -0.328408 8 1 0 -0.005454 1.569028 -1.467318 9 1 0 -0.005454 -1.569028 -1.467318 10 1 0 1.287730 -1.124008 1.259771 11 1 0 2.122366 -1.274113 -0.328408 12 1 0 1.287730 1.124008 1.259771 13 1 0 -2.124992 1.280113 -0.335123 14 1 0 -1.274637 1.068556 1.253767 15 1 0 -1.274637 -1.068556 1.253767 16 1 0 -2.124992 -1.280113 -0.335123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410601 0.000000 3 C 2.415491 1.355369 0.000000 4 C 3.224914 2.830804 2.222584 0.000000 5 C 2.774544 2.778939 2.830804 1.355369 0.000000 6 C 2.054129 2.774544 3.224914 2.415491 1.410601 7 H 1.075475 2.139627 3.366397 4.122653 3.414582 8 H 2.127475 1.076285 2.089176 3.367380 3.143065 9 H 3.312419 3.143065 3.367380 2.089176 1.076285 10 H 2.403463 3.283906 3.513877 2.711259 2.130009 11 H 2.528049 3.414582 4.122653 3.366397 2.139627 12 H 1.076531 2.130009 2.711259 3.513877 3.283906 13 H 3.388700 2.116279 1.073225 2.615746 3.404901 14 H 2.705924 2.109664 1.073368 2.429409 3.223288 15 H 3.422270 3.223288 2.429409 1.073368 2.109664 16 H 4.091739 3.404901 2.615746 1.073225 2.116279 6 7 8 9 10 6 C 0.000000 7 H 2.528049 0.000000 8 H 3.312419 2.431400 0.000000 9 H 2.127475 3.729368 3.138056 0.000000 10 H 1.076531 2.994982 4.044970 3.050800 0.000000 11 H 1.075475 2.548226 3.729368 2.431400 1.800406 12 H 2.403463 1.800406 3.050800 4.044970 2.248016 13 H 4.091739 4.247368 2.420286 3.727186 4.468799 14 H 3.422270 3.753020 3.043945 3.996496 3.372402 15 H 2.705924 4.419390 3.996496 3.043945 2.562974 16 H 3.388700 4.956226 3.727186 2.420286 3.770243 11 12 13 14 15 11 H 0.000000 12 H 2.994982 0.000000 13 H 4.956226 3.770243 0.000000 14 H 4.419390 2.562974 1.814506 0.000000 15 H 3.753020 3.372402 2.960392 2.137112 0.000000 16 H 4.247368 4.468799 2.560227 2.960392 1.814506 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5316333 3.7585161 2.3792289 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 228.8110017860 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.607036890 A.U. after 11 cycles Convg = 0.3591D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D+01 3.78D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.71D-01 2.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.73D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-07 1.13D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-09 7.82D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-12 3.77D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-14 2.68D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 61.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003741641 -0.023690621 0.002403579 2 6 -0.005727937 -0.000425789 -0.001008015 3 6 0.001805751 0.021481749 -0.000605731 4 6 0.001805751 -0.021481749 -0.000605731 5 6 -0.005727937 0.000425789 -0.001008015 6 6 0.003741641 0.023690621 0.002403579 7 1 -0.000179425 -0.000227946 0.000198239 8 1 -0.000223205 0.000226681 0.000004202 9 1 -0.000223205 -0.000226681 0.000004202 10 1 0.000267096 -0.001117090 -0.000362812 11 1 -0.000179425 0.000227946 0.000198239 12 1 0.000267096 0.001117090 -0.000362812 13 1 0.000015539 0.000402053 -0.000061666 14 1 0.000300540 -0.001076830 -0.000567796 15 1 0.000300540 0.001076830 -0.000567796 16 1 0.000015539 -0.000402053 -0.000061666 ------------------------------------------------------------------- Cartesian Forces: Max 0.023690621 RMS 0.006719176 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 = 0.29108 NET REACTION COORDINATE UP TO THIS POINT = 0.58216 # 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 1.216540 1.004517 0.192158 2 6 0 -0.018031 1.388929 -0.407035 3 6 0 -1.199118 1.131354 0.182974 4 6 0 -1.199118 -1.131354 0.182974 5 6 0 -0.018031 -1.388929 -0.407035 6 6 0 1.216540 -1.004517 0.192158 7 1 0 2.121246 1.270937 -0.326582 8 1 0 -0.007579 1.571882 -1.467471 9 1 0 -0.007579 -1.571882 -1.467471 10 1 0 1.290857 -1.136004 1.259045 11 1 0 2.121246 -1.270937 -0.326582 12 1 0 1.290857 1.136004 1.259045 13 1 0 -2.125549 1.285792 -0.335854 14 1 0 -1.271716 1.056888 1.250730 15 1 0 -1.271716 -1.056888 1.250730 16 1 0 -2.125549 -1.285792 -0.335854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425122 0.000000 3 C 2.419003 1.345147 0.000000 4 C 3.224505 2.845154 2.262708 0.000000 5 C 2.758946 2.777858 2.845154 1.345147 0.000000 6 C 2.009035 2.758946 3.224505 2.419003 1.425122 7 H 1.076366 2.144039 3.362134 4.129827 3.414362 8 H 2.138864 1.076153 2.082738 3.383965 3.145002 9 H 3.300102 3.145002 3.383965 2.082738 1.076153 10 H 2.392823 3.296103 3.535367 2.712550 2.133772 11 H 2.503054 3.414362 4.129827 3.362134 2.144039 12 H 1.077525 2.133772 2.712550 3.535367 3.296103 13 H 3.395213 2.111240 1.072990 2.640086 3.405999 14 H 2.704576 2.104794 1.072809 2.435934 3.209662 15 H 3.400203 3.209662 2.435934 1.072809 2.104794 16 H 4.085814 3.405999 2.640086 1.072990 2.111240 6 7 8 9 10 6 C 0.000000 7 H 2.503054 0.000000 8 H 3.300102 2.433945 0.000000 9 H 2.138864 3.730301 3.143764 0.000000 10 H 1.077525 2.999521 4.056165 3.051200 0.000000 11 H 1.076366 2.541875 3.730301 2.433945 1.794984 12 H 2.392823 1.794984 3.051200 4.056165 2.272007 13 H 4.085814 4.246831 2.418305 3.732647 4.481142 14 H 3.400203 3.747788 3.041690 3.987115 3.372777 15 H 2.704576 4.406685 3.987115 3.041690 2.563808 16 H 3.395213 4.957037 3.732647 2.418305 3.773324 11 12 13 14 15 11 H 0.000000 12 H 2.999521 0.000000 13 H 4.957037 3.773324 0.000000 14 H 4.406685 2.563808 1.816226 0.000000 15 H 3.747788 3.372777 2.955407 2.113776 0.000000 16 H 4.246831 4.481142 2.571585 2.955407 1.816226 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5273241 3.7589072 2.3783270 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 228.7923633134 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.611669644 A.U. after 11 cycles Convg = 0.3621D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 3.50D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.18D-01 2.23D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.71D-03 2.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.14D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-09 9.40D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-12 4.33D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-14 3.16D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 60.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004498409 -0.031731075 0.002924619 2 6 -0.006293251 -0.000944987 -0.001581567 3 6 0.001575774 0.027709399 -0.000472211 4 6 0.001575774 -0.027709399 -0.000472211 5 6 -0.006293251 0.000944987 -0.001581567 6 6 0.004498409 0.031731075 0.002924619 7 1 -0.000210098 -0.000544940 0.000226348 8 1 -0.000217601 0.000398496 -0.000005904 9 1 -0.000217601 -0.000398496 -0.000005904 10 1 0.000341343 -0.001202290 -0.000421782 11 1 -0.000210098 0.000544940 0.000226348 12 1 0.000341343 0.001202290 -0.000421782 13 1 -0.000032562 0.000891976 -0.000030287 14 1 0.000337986 -0.001184598 -0.000639216 15 1 0.000337986 0.001184598 -0.000639216 16 1 -0.000032562 -0.000891976 -0.000030287 ------------------------------------------------------------------- Cartesian Forces: Max 0.031731075 RMS 0.008789740 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 = 0.29108 NET REACTION COORDINATE UP TO THIS POINT = 0.87324 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219597 0.981433 0.194032 2 6 0 -0.022316 1.388097 -0.408168 3 6 0 -1.198065 1.151189 0.182530 4 6 0 -1.198065 -1.151189 0.182530 5 6 0 -0.022316 -1.388097 -0.408168 6 6 0 1.219597 -0.981433 0.194032 7 1 0 2.119970 1.265262 -0.324966 8 1 0 -0.008978 1.575648 -1.467625 9 1 0 -0.008978 -1.575648 -1.467625 10 1 0 1.293804 -1.145453 1.257449 11 1 0 2.119970 -1.265262 -0.324966 12 1 0 1.293804 1.145453 1.257449 13 1 0 -2.126204 1.295083 -0.335988 14 1 0 -1.269256 1.047452 1.247458 15 1 0 -1.269256 -1.047452 1.247458 16 1 0 -2.126204 -1.295083 -0.335988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438878 0.000000 3 C 2.423642 1.336951 0.000000 4 C 3.223864 2.859945 2.302377 0.000000 5 C 2.742201 2.776194 2.859945 1.336951 0.000000 6 C 1.962866 2.742201 3.223864 2.423642 1.438878 7 H 1.077306 2.147417 3.358560 4.135958 3.411250 8 H 2.150254 1.076012 2.077765 3.401849 3.147445 9 H 3.287730 3.147445 3.401849 2.077765 1.076012 10 H 2.379077 3.305348 3.555197 2.713834 2.136663 11 H 2.475413 3.411250 4.135958 3.358560 2.147417 12 H 1.078547 2.136663 2.713834 3.555197 3.305348 13 H 3.402012 2.107180 1.072851 2.667311 3.410427 14 H 2.703415 2.100476 1.072334 2.444005 3.198102 15 H 3.379419 3.198102 2.444005 1.072334 2.100476 16 H 4.081401 3.410427 2.667311 1.072851 2.107180 6 7 8 9 10 6 C 0.000000 7 H 2.475413 0.000000 8 H 3.287730 2.436068 0.000000 9 H 2.150254 3.729459 3.151296 0.000000 10 H 1.078547 2.999689 4.065423 3.050957 0.000000 11 H 1.077306 2.530524 3.729459 2.436068 1.789117 12 H 2.379077 1.789117 3.050957 4.065423 2.290906 13 H 4.081401 4.246293 2.417016 3.742238 4.493519 14 H 3.379419 3.742567 3.039567 3.980029 3.373160 15 H 2.703415 4.394089 3.980029 3.039567 2.564952 16 H 3.402012 4.958375 3.742238 2.417016 3.775962 11 12 13 14 15 11 H 0.000000 12 H 2.999689 0.000000 13 H 4.958375 3.775962 0.000000 14 H 4.394089 2.564952 1.817411 0.000000 15 H 3.742567 3.373160 2.954510 2.094904 0.000000 16 H 4.246293 4.493519 2.590166 2.954510 1.817411 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5220627 3.7593390 2.3772047 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 228.7748378392 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.617245347 A.U. after 11 cycles Convg = 0.3462D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D+01 3.19D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.67D-01 2.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.32D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-07 1.27D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-09 9.67D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-12 4.77D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 3.22D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 59.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004484300 -0.036542071 0.003065488 2 6 -0.005631126 -0.001576933 -0.002054949 3 6 0.000920184 0.030995464 -0.000100582 4 6 0.000920184 -0.030995464 -0.000100582 5 6 -0.005631126 0.001576933 -0.002054949 6 6 0.004484300 0.036542071 0.003065488 7 1 -0.000230348 -0.000963818 0.000213977 8 1 -0.000132510 0.000559058 -0.000007730 9 1 -0.000132510 -0.000559058 -0.000007730 10 1 0.000364401 -0.001000075 -0.000499647 11 1 -0.000230348 0.000963818 0.000213977 12 1 0.000364401 0.001000075 -0.000499647 13 1 -0.000074514 0.001522879 0.000037338 14 1 0.000299612 -0.001039625 -0.000653895 15 1 0.000299612 0.001039625 -0.000653895 16 1 -0.000074514 -0.001522879 0.000037338 ------------------------------------------------------------------- Cartesian Forces: Max 0.036542071 RMS 0.009940424 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 = 0.29107 NET REACTION COORDINATE UP TO THIS POINT = 1.16431 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.222216 0.958046 0.195770 2 6 0 -0.025585 1.386926 -0.409464 3 6 0 -1.197580 1.170822 0.182418 4 6 0 -1.197580 -1.170822 0.182418 5 6 0 -0.025585 -1.386926 -0.409464 6 6 0 1.222216 -0.958046 0.195770 7 1 0 2.118601 1.256814 -0.323650 8 1 0 -0.009466 1.580195 -1.467722 9 1 0 -0.009466 -1.580195 -1.467722 10 1 0 1.296542 -1.151970 1.255130 11 1 0 2.118601 -1.256814 -0.323650 12 1 0 1.296542 1.151970 1.255130 13 1 0 -2.126930 1.308553 -0.335489 14 1 0 -1.267437 1.040465 1.244134 15 1 0 -1.267437 -1.040465 1.244134 16 1 0 -2.126930 -1.308553 -0.335489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451638 0.000000 3 C 2.429170 1.330638 0.000000 4 C 3.222991 2.875061 2.341645 0.000000 5 C 2.724374 2.773852 2.875061 1.330638 0.000000 6 C 1.916093 2.724374 3.222991 2.429170 1.451638 7 H 1.078223 2.149844 3.355675 4.140843 3.405035 8 H 2.161322 1.075882 2.074166 3.420918 3.150235 9 H 3.275197 3.150235 3.420918 2.074166 1.075882 10 H 2.362190 3.311328 3.573055 2.715090 2.138715 11 H 2.445181 3.405035 4.140843 3.355675 2.149844 12 H 1.079526 2.138715 2.715090 3.573055 3.311328 13 H 3.409087 2.104107 1.072795 2.698004 3.418586 14 H 2.702634 2.096811 1.071968 2.453959 3.188857 15 H 3.360281 3.188857 2.453959 1.071968 2.096811 16 H 4.078786 3.418586 2.698004 1.072795 2.104107 6 7 8 9 10 6 C 0.000000 7 H 2.445181 0.000000 8 H 3.275197 2.437651 0.000000 9 H 2.161322 3.726418 3.160391 0.000000 10 H 1.079526 2.995091 4.072384 3.050075 0.000000 11 H 1.078223 2.513629 3.726418 2.437651 1.783065 12 H 2.362190 1.783065 3.050075 4.072384 2.303941 13 H 4.078786 4.245863 2.416485 3.756392 4.506042 14 H 3.360281 3.737647 3.037757 3.975490 3.373557 15 H 2.702634 4.381860 3.975490 3.037757 2.566426 16 H 3.409087 4.960422 3.756392 2.416485 3.778194 11 12 13 14 15 11 H 0.000000 12 H 2.995091 0.000000 13 H 4.960422 3.778194 0.000000 14 H 4.381860 2.566426 1.818189 0.000000 15 H 3.737647 3.373557 2.958349 2.080931 0.000000 16 H 4.245863 4.506042 2.617107 2.958349 1.818189 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5164325 3.7595415 2.3759015 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 228.7639086145 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.623286536 A.U. after 11 cycles Convg = 0.2990D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D+01 2.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-01 1.97D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-03 2.08D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.98D-05 1.52D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-07 1.36D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-09 8.58D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-12 4.95D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-14 2.95D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 58.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003886930 -0.038443424 0.002886305 2 6 -0.004368797 -0.002242207 -0.002305236 3 6 0.000250689 0.032132913 0.000308235 4 6 0.000250689 -0.032132913 0.000308235 5 6 -0.004368797 0.002242207 -0.002305236 6 6 0.003886930 0.038443424 0.002886305 7 1 -0.000235331 -0.001382560 0.000172463 8 1 0.000001233 0.000679202 0.000003999 9 1 0.000001233 -0.000679202 0.000003999 10 1 0.000353597 -0.000631154 -0.000557092 11 1 -0.000235331 0.001382560 0.000172463 12 1 0.000353597 0.000631155 -0.000557092 13 1 -0.000094867 0.002194760 0.000119593 14 1 0.000206546 -0.000745933 -0.000628266 15 1 0.000206546 0.000745933 -0.000628266 16 1 -0.000094867 -0.002194760 0.000119593 ------------------------------------------------------------------- Cartesian Forces: Max 0.038443424 RMS 0.010353284 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 = 0.29107 NET REACTION COORDINATE UP TO THIS POINT = 1.45538 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.224311 0.934664 0.197318 2 6 0 -0.027928 1.385385 -0.410833 3 6 0 -1.197498 1.190340 0.182575 4 6 0 -1.197498 -1.190340 0.182575 5 6 0 -0.027928 -1.385385 -0.410833 6 6 0 1.224311 -0.934664 0.197318 7 1 0 2.117176 1.245728 -0.322691 8 1 0 -0.008924 1.585372 -1.467685 9 1 0 -0.008924 -1.585372 -1.467685 10 1 0 1.299061 -1.155454 1.252279 11 1 0 2.117176 -1.245728 -0.322691 12 1 0 1.299061 1.155454 1.252279 13 1 0 -2.127614 1.326558 -0.334382 14 1 0 -1.266409 1.036009 1.240873 15 1 0 -1.266409 -1.036009 1.240873 16 1 0 -2.127614 -1.326558 -0.334382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463249 0.000000 3 C 2.435312 1.325922 0.000000 4 C 3.221959 2.890396 2.380681 0.000000 5 C 2.705657 2.770770 2.890396 1.325922 0.000000 6 C 1.869328 2.705657 3.221959 2.435312 1.463249 7 H 1.079064 2.151452 3.353421 4.144490 3.395880 8 H 2.171756 1.075776 2.071743 3.441024 3.153204 9 H 3.262466 3.153204 3.441024 2.071743 1.075776 10 H 2.342461 3.314017 3.588848 2.716301 2.140026 11 H 2.412826 3.395880 4.144490 3.353421 2.151452 12 H 1.080407 2.140026 2.716301 3.588848 3.314017 13 H 3.416385 2.101901 1.072807 2.732606 3.430621 14 H 2.702399 2.093808 1.071710 2.466045 3.181999 15 H 3.343089 3.181999 2.466045 1.071710 2.093808 16 H 4.078141 3.430621 2.732606 1.072807 2.101901 6 7 8 9 10 6 C 0.000000 7 H 2.412826 0.000000 8 H 3.262466 2.438580 0.000000 9 H 2.171756 3.721081 3.170744 0.000000 10 H 1.080407 2.985887 4.076906 3.048584 0.000000 11 H 1.079064 2.491457 3.721081 2.438580 1.777074 12 H 2.342461 1.777074 3.048584 4.076906 2.310908 13 H 4.078141 4.245576 2.416653 3.775256 4.518847 14 H 3.343089 3.733278 3.036340 3.973562 3.374059 15 H 2.702399 4.370321 3.973562 3.036340 2.568274 16 H 3.416385 4.963370 3.775256 2.416653 3.780063 11 12 13 14 15 11 H 0.000000 12 H 2.985887 0.000000 13 H 4.963370 3.780063 0.000000 14 H 4.370321 2.568274 1.818660 0.000000 15 H 3.733278 3.374059 2.967293 2.072018 0.000000 16 H 4.245576 4.518847 2.653115 2.967293 1.818660 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5111052 3.7590156 2.3743760 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 228.7644264765 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.629435417 A.U. after 11 cycles Convg = 0.2414D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D+01 2.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.88D-01 1.86D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-03 2.14D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.99D-05 1.55D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-07 1.37D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-09 8.31D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-12 4.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-14 2.75D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 57.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002954224 -0.037911720 0.002493681 2 6 -0.002997350 -0.002848499 -0.002317215 3 6 -0.000201022 0.031876992 0.000634603 4 6 -0.000201022 -0.031876992 0.000634603 5 6 -0.002997350 0.002848499 -0.002317215 6 6 0.002954224 0.037911720 0.002493681 7 1 -0.000231474 -0.001703543 0.000116906 8 1 0.000150492 0.000749218 0.000028868 9 1 0.000150492 -0.000749218 0.000028868 10 1 0.000322806 -0.000225048 -0.000577400 11 1 -0.000231474 0.001703543 0.000116906 12 1 0.000322806 0.000225048 -0.000577400 13 1 -0.000080735 0.002819735 0.000197130 14 1 0.000083059 -0.000399606 -0.000576573 15 1 0.000083059 0.000399606 -0.000576573 16 1 -0.000080735 -0.002819735 0.000197130 ------------------------------------------------------------------- Cartesian Forces: Max 0.037911720 RMS 0.010214033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29107 NET REACTION COORDINATE UP TO THIS POINT = 1.74645 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225830 0.911645 0.198641 2 6 0 -0.029478 1.383468 -0.412196 3 6 0 -1.197644 1.209912 0.182938 4 6 0 -1.197644 -1.209912 0.182938 5 6 0 -0.029478 -1.383468 -0.412196 6 6 0 1.225830 -0.911645 0.198641 7 1 0 2.115685 1.232496 -0.322109 8 1 0 -0.007308 1.591037 -1.467440 9 1 0 -0.007308 -1.591037 -1.467440 10 1 0 1.301353 -1.156129 1.249087 11 1 0 2.115685 -1.232496 -0.322109 12 1 0 1.301353 1.156129 1.249087 13 1 0 -2.128071 1.349325 -0.332733 14 1 0 -1.266284 1.034042 1.237732 15 1 0 -1.266284 -1.034042 1.237732 16 1 0 -2.128071 -1.349325 -0.332733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473614 0.000000 3 C 2.441810 1.322467 0.000000 4 C 3.220944 2.905928 2.419824 0.000000 5 C 2.686348 2.766937 2.905928 1.322467 0.000000 6 C 1.823290 2.686348 3.220944 2.441810 1.473614 7 H 1.079800 2.152354 3.351676 4.147116 3.384243 8 H 2.181291 1.075694 2.070243 3.462075 3.156218 9 H 3.249596 3.156218 3.462075 2.070243 1.075694 10 H 2.320524 3.313688 3.602750 2.717453 2.140714 11 H 2.379151 3.384244 4.147116 3.351676 2.152354 12 H 1.081163 2.140714 2.717453 3.602750 3.313688 13 H 3.423825 2.100375 1.072869 2.771517 3.446530 14 H 2.702837 2.091423 1.071556 2.480450 3.177469 15 H 3.328069 3.177469 2.480450 1.071556 2.091423 16 H 4.079583 3.446530 2.771517 1.072869 2.100375 6 7 8 9 10 6 C 0.000000 7 H 2.379151 0.000000 8 H 3.249596 2.438735 0.000000 9 H 2.181291 3.713652 3.182073 0.000000 10 H 1.081163 2.972764 4.079097 3.046516 0.000000 11 H 1.079800 2.464991 3.713652 2.438735 1.771335 12 H 2.320524 1.771335 3.046516 4.079097 2.312259 13 H 4.079583 4.245377 2.417359 3.798806 4.532153 14 H 3.328069 3.729638 3.035329 3.974169 3.374869 15 H 2.702837 4.359818 3.974169 3.035329 2.570563 16 H 3.423825 4.967431 3.798806 2.417359 3.781592 11 12 13 14 15 11 H 0.000000 12 H 2.972764 0.000000 13 H 4.967431 3.781592 0.000000 14 H 4.359818 2.570563 1.818913 0.000000 15 H 3.729638 3.374869 2.981523 2.068085 0.000000 16 H 4.245377 4.532153 2.698650 2.981523 1.818913 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5067261 3.7569720 2.3724631 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 228.7776506296 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.635429305 A.U. after 11 cycles Convg = 0.1998D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D+01 2.63D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.61D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.66D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.61D-05 1.47D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-07 1.29D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-09 7.44D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.29D-12 4.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-14 2.51D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001899237 -0.035386940 0.001992047 2 6 -0.001786631 -0.003302685 -0.002140575 3 6 -0.000377133 0.030782285 0.000843636 4 6 -0.000377133 -0.030782285 0.000843636 5 6 -0.001786631 0.003302685 -0.002140574 6 6 0.001899237 0.035386940 0.001992047 7 1 -0.000227473 -0.001862410 0.000059566 8 1 0.000288465 0.000771276 0.000061997 9 1 0.000288465 -0.000771276 0.000061997 10 1 0.000279510 0.000121554 -0.000560991 11 1 -0.000227473 0.001862410 0.000059566 12 1 0.000279510 -0.000121554 -0.000560991 13 1 -0.000026715 0.003336611 0.000257819 14 1 -0.000049260 -0.000062127 -0.000513499 15 1 -0.000049260 0.000062127 -0.000513499 16 1 -0.000026715 -0.003336611 0.000257819 ------------------------------------------------------------------- Cartesian Forces: Max 0.035386940 RMS 0.009667340 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 = 0.29107 NET REACTION COORDINATE UP TO THIS POINT = 2.03752 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226752 0.889411 0.199721 2 6 0 -0.030375 1.381204 -0.413495 3 6 0 -1.197857 1.229799 0.183457 4 6 0 -1.197857 -1.229799 0.183457 5 6 0 -0.030375 -1.381204 -0.413495 6 6 0 1.226752 -0.889411 0.199721 7 1 0 2.114065 1.217872 -0.321906 8 1 0 -0.004627 1.597078 -1.466929 9 1 0 -0.004627 -1.597078 -1.466929 10 1 0 1.303394 -1.154481 1.245720 11 1 0 2.114065 -1.217872 -0.321906 12 1 0 1.303394 1.154481 1.245720 13 1 0 -2.128058 1.377070 -0.330630 14 1 0 -1.267147 1.034506 1.234723 15 1 0 -1.267147 -1.034506 1.234723 16 1 0 -2.128058 -1.377070 -0.330630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482654 0.000000 3 C 2.448439 1.319958 0.000000 4 C 3.220255 2.921764 2.459599 0.000000 5 C 2.666851 2.762408 2.921764 1.319958 0.000000 6 C 1.778822 2.666851 3.220255 2.448439 1.482654 7 H 1.080420 2.152601 3.350278 4.149134 3.370788 8 H 2.189705 1.075634 2.069412 3.484079 3.159201 9 H 3.236764 3.159201 3.484079 2.069412 1.075634 10 H 2.297277 3.310835 3.615169 2.718516 2.140873 11 H 2.345221 3.370788 4.149134 3.350278 2.152601 12 H 1.081781 2.140873 2.718516 3.615169 3.310835 13 H 3.431302 2.099323 1.072963 2.815196 3.466297 14 H 2.704037 2.089600 1.071495 2.497407 3.175198 15 H 3.315452 3.175198 2.497407 1.071495 2.089600 16 H 4.083253 3.466297 2.815196 1.072963 2.099323 6 7 8 9 10 6 C 0.000000 7 H 2.345221 0.000000 8 H 3.236764 2.437977 0.000000 9 H 2.189705 3.704575 3.194156 0.000000 10 H 1.081781 2.956805 4.079272 3.043891 0.000000 11 H 1.080420 2.435743 3.704575 2.437977 1.765972 12 H 2.297277 1.765972 3.043891 4.079272 2.308961 13 H 4.083253 4.245119 2.418376 3.826969 4.546262 14 H 3.315452 3.726838 3.034695 3.977200 3.376310 15 H 2.704037 4.350736 3.977200 3.034695 2.573364 16 H 3.431302 4.972867 3.826969 2.418376 3.782763 11 12 13 14 15 11 H 0.000000 12 H 2.956805 0.000000 13 H 4.972867 3.782763 0.000000 14 H 4.350736 2.573364 1.819024 0.000000 15 H 3.726838 3.376310 3.001199 2.069012 0.000000 16 H 4.245119 4.546262 2.754139 3.001199 1.819024 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5038548 3.7522679 2.3698392 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 228.7989352706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.641070567 A.U. after 11 cycles Convg = 0.1922D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D+01 2.58D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.60D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.11D-05 1.43D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-07 1.33D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-09 7.85D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-12 4.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-14 2.67D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000879621 -0.031245198 0.001464914 2 6 -0.000846528 -0.003519096 -0.001848662 3 6 -0.000319528 0.029200367 0.000945314 4 6 -0.000319528 -0.029200367 0.000945314 5 6 -0.000846528 0.003519096 -0.001848662 6 6 0.000879622 0.031245198 0.001464914 7 1 -0.000227699 -0.001835325 0.000008428 8 1 0.000396836 0.000752581 0.000096151 9 1 0.000396836 -0.000752581 0.000096151 10 1 0.000226397 0.000353909 -0.000514571 11 1 -0.000227699 0.001835325 0.000008428 12 1 0.000226397 -0.000353909 -0.000514571 13 1 0.000064810 0.003707980 0.000296788 14 1 -0.000173910 0.000236964 -0.000448362 15 1 -0.000173910 -0.000236964 -0.000448362 16 1 0.000064810 -0.003707980 0.000296788 ------------------------------------------------------------------- Cartesian Forces: Max 0.031245198 RMS 0.008822511 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 = 0.29106 NET REACTION COORDINATE UP TO THIS POINT = 2.32859 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227070 0.868497 0.200548 2 6 0 -0.030755 1.378670 -0.414697 3 6 0 -1.198001 1.250355 0.184099 4 6 0 -1.198001 -1.250355 0.184099 5 6 0 -0.030755 -1.378670 -0.414697 6 6 0 1.227070 -0.868497 0.200548 7 1 0 2.112234 1.202798 -0.322067 8 1 0 -0.000935 1.603415 -1.466123 9 1 0 -0.000935 -1.603415 -1.466123 10 1 0 1.305123 -1.151171 1.242321 11 1 0 2.112234 -1.202798 -0.322067 12 1 0 1.305123 1.151171 1.242321 13 1 0 -2.127284 1.410060 -0.328167 14 1 0 -1.269071 1.037425 1.231837 15 1 0 -1.269071 -1.037425 1.231837 16 1 0 -2.127284 -1.410060 -0.328167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490277 0.000000 3 C 2.455006 1.318137 0.000000 4 C 3.220369 2.938162 2.500711 0.000000 5 C 2.647718 2.757341 2.938162 1.318137 0.000000 6 C 1.736994 2.647718 3.220369 2.455006 1.490277 7 H 1.080925 2.152187 3.349047 4.151122 3.356330 8 H 2.196792 1.075591 2.069022 3.507165 3.162154 9 H 3.224305 3.162154 3.507165 2.069022 1.075591 10 H 2.273860 3.306112 3.626678 2.719430 2.140569 11 H 2.312337 3.356330 4.151122 3.349047 2.152187 12 H 1.082260 2.140569 2.719430 3.626678 3.306112 13 H 3.438680 2.098549 1.073075 2.864226 3.489977 14 H 2.706069 2.088289 1.071515 2.517289 3.175219 15 H 3.305573 3.175219 2.517289 1.071515 2.088289 16 H 4.089383 3.489977 2.864226 1.073075 2.098549 6 7 8 9 10 6 C 0.000000 7 H 2.312337 0.000000 8 H 3.224305 2.436152 0.000000 9 H 2.196792 3.694479 3.206830 0.000000 10 H 1.082260 2.939371 4.077892 3.040720 0.000000 11 H 1.080925 2.405595 3.694479 2.436152 1.761080 12 H 2.273860 1.761080 3.040720 4.077892 2.302342 13 H 4.089383 4.244585 2.419440 3.859707 4.561552 14 H 3.305573 3.724941 3.034386 3.982611 3.378837 15 H 2.706069 4.343551 3.982611 3.034386 2.576727 16 H 3.438680 4.980017 3.859707 2.419440 3.783500 11 12 13 14 15 11 H 0.000000 12 H 2.939371 0.000000 13 H 4.980017 3.783500 0.000000 14 H 4.343551 2.576727 1.819065 0.000000 15 H 3.724941 3.378837 3.026603 2.074850 0.000000 16 H 4.244585 4.561552 2.820120 3.026603 1.819065 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5029508 3.7433328 2.3659921 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 228.8157267228 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.646211910 A.U. after 11 cycles Convg = 0.1999D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.53D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-01 1.62D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.52D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-07 1.28D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-09 7.41D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-12 4.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-14 2.58D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005193 -0.025870042 0.000974230 2 6 -0.000203149 -0.003423783 -0.001513794 3 6 -0.000107767 0.027331087 0.000963325 4 6 -0.000107767 -0.027331087 0.000963325 5 6 -0.000203149 0.003423783 -0.001513794 6 6 0.000005193 0.025870042 0.000974230 7 1 -0.000230090 -0.001635647 -0.000031631 8 1 0.000464386 0.000701612 0.000123489 9 1 0.000464386 -0.000701612 0.000123489 10 1 0.000164612 0.000454737 -0.000445233 11 1 -0.000230090 0.001635647 -0.000031631 12 1 0.000164612 -0.000454737 -0.000445233 13 1 0.000185357 0.003911355 0.000314604 14 1 -0.000278542 0.000489468 -0.000384990 15 1 -0.000278542 -0.000489468 -0.000384990 16 1 0.000185357 -0.003911355 0.000314604 ------------------------------------------------------------------- Cartesian Forces: Max 0.027331087 RMS 0.007778103 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 = 0.29102 NET REACTION COORDINATE UP TO THIS POINT = 2.61961 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226799 0.849611 0.201128 2 6 0 -0.030741 1.376029 -0.415795 3 6 0 -1.197962 1.271980 0.184847 4 6 0 -1.197962 -1.271980 0.184847 5 6 0 -0.030741 -1.376029 -0.415795 6 6 0 1.226799 -0.849611 0.201128 7 1 0 2.110119 1.188360 -0.322560 8 1 0 0.003657 1.609977 -1.465039 9 1 0 0.003657 -1.609977 -1.465039 10 1 0 1.306428 -1.146986 1.239038 11 1 0 2.110119 -1.188360 -0.322560 12 1 0 1.306428 1.146986 1.239038 13 1 0 -2.125418 1.448541 -0.325443 14 1 0 -1.272106 1.042987 1.229071 15 1 0 -1.272106 -1.042987 1.229071 16 1 0 -2.125418 -1.448541 -0.325443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496368 0.000000 3 C 2.461326 1.316815 0.000000 4 C 3.221937 2.955525 2.543960 0.000000 5 C 2.629729 2.752058 2.955525 1.316815 0.000000 6 C 1.699222 2.629729 3.221937 2.461326 1.496368 7 H 1.081321 2.151092 3.347814 4.153810 3.341866 8 H 2.202349 1.075559 2.068878 3.531528 3.165174 9 H 3.212749 3.165174 3.531528 2.068878 1.075559 10 H 2.251666 3.300318 3.637951 2.720094 2.139849 11 H 2.282067 3.341866 4.153810 3.347814 2.151092 12 H 1.082603 2.139849 2.720094 3.637951 3.300318 13 H 3.445773 2.097878 1.073194 2.919214 3.517674 14 H 2.708982 2.087460 1.071605 2.540664 3.177768 15 H 3.298957 3.177768 2.540664 1.071605 2.087460 16 H 4.098309 3.517674 2.919214 1.073194 2.097878 6 7 8 9 10 6 C 0.000000 7 H 2.282067 0.000000 8 H 3.212749 2.433146 0.000000 9 H 2.202349 3.684173 3.219955 0.000000 10 H 1.082603 2.922045 4.075548 3.037038 0.000000 11 H 1.081321 2.376720 3.684173 2.433146 1.756763 12 H 2.251666 1.756763 3.037038 4.075548 2.293973 13 H 4.098309 4.243522 2.420269 3.896945 4.578420 14 H 3.298957 3.723995 3.034349 3.990491 3.383034 15 H 2.708982 4.338884 3.990491 3.034349 2.580650 16 H 3.445773 4.989292 3.896945 2.420269 3.783663 11 12 13 14 15 11 H 0.000000 12 H 2.922045 0.000000 13 H 4.989292 3.783663 0.000000 14 H 4.338884 2.580650 1.819102 0.000000 15 H 3.723995 3.383034 3.058164 2.085973 0.000000 16 H 4.243522 4.578420 2.897082 3.058164 1.819102 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5043631 3.7281482 2.3602081 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 228.8058663177 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401128 trying DSYEV. SCF Done: E(RHF) = -231.650759954 A.U. after 11 cycles Convg = 0.2151D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D+01 2.50D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-01 1.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.40D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.12D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-07 1.23D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-09 6.99D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.97D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-14 2.52D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000651831 -0.019778492 0.000565167 2 6 0.000155822 -0.002964722 -0.001196566 3 6 0.000173752 0.025280328 0.000919696 4 6 0.000173752 -0.025280328 0.000919696 5 6 0.000155822 0.002964722 -0.001196566 6 6 -0.000651831 0.019778492 0.000565167 7 1 -0.000227884 -0.001309349 -0.000057023 8 1 0.000485392 0.000627133 0.000136633 9 1 0.000485392 -0.000627133 0.000136633 10 1 0.000096799 0.000437342 -0.000359654 11 1 -0.000227884 0.001309349 -0.000057023 12 1 0.000096799 -0.000437342 -0.000359654 13 1 0.000320884 0.003932833 0.000315049 14 1 -0.000352933 0.000697643 -0.000323301 15 1 -0.000352933 -0.000697643 -0.000323301 16 1 0.000320884 -0.003932833 0.000315049 ------------------------------------------------------------------- Cartesian Forces: Max 0.025280328 RMS 0.006649818 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 = 0.29093 NET REACTION COORDINATE UP TO THIS POINT = 2.91054 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225978 0.833614 0.201478 2 6 0 -0.030467 1.373581 -0.416804 3 6 0 -1.197647 1.295000 0.185690 4 6 0 -1.197647 -1.295000 0.185690 5 6 0 -0.030467 -1.373581 -0.416804 6 6 0 1.225978 -0.833614 0.201478 7 1 0 2.107720 1.175718 -0.323305 8 1 0 0.008929 1.616662 -1.463767 9 1 0 0.008929 -1.616662 -1.463767 10 1 0 1.307150 -1.142779 1.236046 11 1 0 2.107720 -1.175718 -0.323305 12 1 0 1.307150 1.142779 1.236046 13 1 0 -2.122146 1.492394 -0.322574 14 1 0 -1.276226 1.051549 1.226470 15 1 0 -1.276226 -1.051549 1.226470 16 1 0 -2.122146 -1.492394 -0.322574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500831 0.000000 3 C 2.467202 1.315858 0.000000 4 C 3.225710 2.974329 2.590000 0.000000 5 C 2.613931 2.747162 2.974329 1.315858 0.000000 6 C 1.667227 2.613931 3.225710 2.467202 1.500831 7 H 1.081620 2.149358 3.346454 4.158002 3.328591 8 H 2.206221 1.075533 2.068816 3.557289 3.168475 9 H 3.202827 3.168475 3.557289 2.068816 1.075533 10 H 2.232275 3.294420 3.649660 2.720372 2.138785 11 H 2.256165 3.328591 4.158002 3.346454 2.149358 12 H 1.082822 2.138785 2.720372 3.649660 3.294420 13 H 3.452326 2.097168 1.073311 2.980369 3.549340 14 H 2.712772 2.087096 1.071759 2.568208 3.183319 15 H 3.296282 3.183319 2.568208 1.071759 2.087096 16 H 4.110338 3.549340 2.980369 1.073311 2.097168 6 7 8 9 10 6 C 0.000000 7 H 2.256165 0.000000 8 H 3.202827 2.428993 0.000000 9 H 2.206221 3.674638 3.233324 0.000000 10 H 1.082822 2.906531 4.072945 3.032974 0.000000 11 H 1.081620 2.351437 3.674638 2.428993 1.753161 12 H 2.232275 1.753161 3.032974 4.072945 2.285559 13 H 4.110338 4.241704 2.420587 3.938277 4.597119 14 H 3.296282 3.724019 3.034527 4.001043 3.389542 15 H 2.712772 4.337467 4.001043 3.034527 2.585004 16 H 3.452326 5.001059 3.938277 2.420587 3.783067 11 12 13 14 15 11 H 0.000000 12 H 2.906531 0.000000 13 H 5.001059 3.783067 0.000000 14 H 4.337467 2.585004 1.819193 0.000000 15 H 3.724019 3.389542 3.096250 2.103098 0.000000 16 H 4.241704 4.597119 2.984788 3.096250 1.819193 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5082684 3.7045145 2.3516558 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 228.7383239057 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401128 trying DSYEV. SCF Done: E(RHF) = -231.654690254 A.U. after 11 cycles Convg = 0.2255D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.47D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.94D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-07 1.17D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-09 6.60D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-12 3.85D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 2.46D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001058238 -0.013726066 0.000267955 2 6 0.000270231 -0.002143594 -0.000940264 3 6 0.000450709 0.023112989 0.000832297 4 6 0.000450709 -0.023112989 0.000832297 5 6 0.000270231 0.002143594 -0.000940264 6 6 -0.001058238 0.013726066 0.000267955 7 1 -0.000214052 -0.000930144 -0.000064765 8 1 0.000460448 0.000539077 0.000130085 9 1 0.000460448 -0.000539077 0.000130085 10 1 0.000028933 0.000340446 -0.000266663 11 1 -0.000214052 0.000930144 -0.000064765 12 1 0.000028933 -0.000340446 -0.000266663 13 1 0.000450097 0.003770024 0.000302694 14 1 -0.000388128 0.000865258 -0.000261340 15 1 -0.000388128 -0.000865258 -0.000261340 16 1 0.000450097 -0.003770024 0.000302694 ------------------------------------------------------------------- Cartesian Forces: Max 0.023112989 RMS 0.005580294 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 = 0.29080 NET REACTION COORDINATE UP TO THIS POINT = 3.20135 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.224698 0.821242 0.201640 2 6 0 -0.030079 1.371784 -0.417759 3 6 0 -1.196993 1.319465 0.186610 4 6 0 -1.196993 -1.319465 0.186610 5 6 0 -0.030079 -1.371784 -0.417759 6 6 0 1.224698 -0.821242 0.201640 7 1 0 2.105147 1.165832 -0.324138 8 1 0 0.014501 1.623298 -1.462498 9 1 0 0.014501 -1.623298 -1.462498 10 1 0 1.307129 -1.139304 1.233532 11 1 0 2.105147 -1.165832 -0.324138 12 1 0 1.307129 1.139304 1.233532 13 1 0 -2.117302 1.540567 -0.319700 14 1 0 -1.281208 1.063497 1.224154 15 1 0 -1.281208 -1.063497 1.224154 16 1 0 -2.117302 -1.540567 -0.319700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503735 0.000000 3 C 2.472457 1.315176 0.000000 4 C 3.232250 2.994957 2.638929 0.000000 5 C 2.601439 2.743568 2.994957 1.315176 0.000000 6 C 1.642484 2.601439 3.232250 2.472457 1.503735 7 H 1.081839 2.147178 3.344936 4.164336 3.317748 8 H 2.208445 1.075512 2.068717 3.584289 3.172379 9 H 3.195264 3.172379 3.584289 2.068717 1.075512 10 H 2.217056 3.289445 3.662269 2.720134 2.137507 11 H 2.236090 3.317748 4.164336 3.344936 2.147178 12 H 1.082940 2.137507 2.720134 3.662269 3.289445 13 H 3.458061 2.096330 1.073408 3.046818 3.584397 14 H 2.717313 2.087161 1.071965 2.600403 3.192459 15 H 3.298082 3.192459 2.600403 1.071965 2.087161 16 H 4.125397 3.584397 3.046818 1.073408 2.096330 6 7 8 9 10 6 C 0.000000 7 H 2.236090 0.000000 8 H 3.195264 2.424034 0.000000 9 H 2.208445 3.666867 3.246597 0.000000 10 H 1.082940 2.894274 4.070803 3.028814 0.000000 11 H 1.081839 2.331665 3.666867 2.424034 1.750392 12 H 2.217056 1.750392 3.028814 4.070803 2.278608 13 H 4.125397 4.239047 2.420210 3.982539 4.617463 14 H 3.298082 3.724928 3.034854 4.014453 3.398810 15 H 2.717313 4.339876 4.014453 3.034854 2.589464 16 H 3.458061 5.015346 3.982539 2.420210 3.781569 11 12 13 14 15 11 H 0.000000 12 H 2.894274 0.000000 13 H 5.015346 3.781569 0.000000 14 H 4.339876 2.589464 1.819377 0.000000 15 H 3.724928 3.398810 3.140651 2.126994 0.000000 16 H 4.239047 4.617463 3.081134 3.140651 1.819377 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5145494 3.6709309 2.3396924 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 228.5818204181 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.658052680 A.U. after 10 cycles Convg = 0.9808D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.80D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.07D-03 2.12D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.32D-07 1.10D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-09 6.77D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-12 3.68D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 2.40D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001236510 -0.008597260 0.000091022 2 6 0.000216159 -0.001067109 -0.000763412 3 6 0.000672747 0.020896193 0.000720162 4 6 0.000672747 -0.020896193 0.000720162 5 6 0.000216159 0.001067109 -0.000763412 6 6 -0.001236510 0.008597260 0.000091022 7 1 -0.000186972 -0.000583421 -0.000054263 8 1 0.000399851 0.000449102 0.000103332 9 1 0.000399851 -0.000449102 0.000103332 10 1 -0.000030531 0.000218876 -0.000179162 11 1 -0.000186973 0.000583422 -0.000054263 12 1 -0.000030531 -0.000218876 -0.000179162 13 1 0.000544523 0.003446992 0.000280231 14 1 -0.000379266 0.000991683 -0.000197909 15 1 -0.000379266 -0.000991683 -0.000197910 16 1 0.000544523 -0.003446992 0.000280231 ------------------------------------------------------------------- Cartesian Forces: Max 0.020896193 RMS 0.004695278 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 = 0.29073 NET REACTION COORDINATE UP TO THIS POINT = 3.49208 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.223079 0.812587 0.201682 2 6 0 -0.029711 1.371126 -0.418709 3 6 0 -1.195988 1.345061 0.187578 4 6 0 -1.195988 -1.345061 0.187578 5 6 0 -0.029711 -1.371126 -0.418709 6 6 0 1.223079 -0.812587 0.201682 7 1 0 2.102593 1.158987 -0.324810 8 1 0 0.019911 1.629682 -1.461487 9 1 0 0.019911 -1.629682 -1.461487 10 1 0 1.306290 -1.136922 1.231614 11 1 0 2.102593 -1.158987 -0.324810 12 1 0 1.306290 1.136922 1.231614 13 1 0 -2.111034 1.590958 -0.316957 14 1 0 -1.286567 1.078990 1.222294 15 1 0 -1.286567 -1.078990 1.222294 16 1 0 -2.111034 -1.590958 -0.316957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505434 0.000000 3 C 2.477017 1.314712 0.000000 4 C 3.241532 3.017525 2.690121 0.000000 5 C 2.592870 2.742253 3.017525 1.314712 0.000000 6 C 1.625175 2.592870 3.241532 2.477017 1.505434 7 H 1.082003 2.144887 3.343322 4.172940 3.310137 8 H 2.209386 1.075499 2.068535 3.612052 3.177216 9 H 3.190364 3.177216 3.612052 2.068535 1.075499 10 H 2.206416 3.286149 3.675819 2.719325 2.136192 11 H 2.222126 3.310137 4.172940 3.343322 2.144887 12 H 1.082995 2.136192 2.719325 3.675819 3.286149 13 H 3.462825 2.095372 1.073466 3.116419 3.621630 14 H 2.722305 2.087564 1.072211 2.637207 3.205566 15 H 3.304245 3.205566 2.637207 1.072211 2.087564 16 H 4.142743 3.621630 3.116419 1.073466 2.095372 6 7 8 9 10 6 C 0.000000 7 H 2.222126 0.000000 8 H 3.190364 2.418916 0.000000 9 H 2.209386 3.661458 3.259365 0.000000 10 H 1.082995 2.885784 4.069603 3.024959 0.000000 11 H 1.082003 2.317973 3.661458 2.418916 1.748440 12 H 2.206416 1.748440 3.024959 4.069603 2.273844 13 H 4.142743 4.235718 2.419168 4.027828 4.638696 14 H 3.304245 3.726437 3.035264 4.030691 3.410757 15 H 2.722305 4.346087 4.030691 3.035264 2.593521 16 H 3.462825 5.031591 4.027828 2.419168 3.779196 11 12 13 14 15 11 H 0.000000 12 H 2.885784 0.000000 13 H 5.031591 3.779196 0.000000 14 H 4.346087 2.593521 1.819657 0.000000 15 H 3.726437 3.410757 3.190245 2.157980 0.000000 16 H 4.235718 4.638696 3.181916 3.190245 1.819657 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5227877 3.6276992 2.3242893 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 228.3217531054 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.660942662 A.U. after 10 cycles Convg = 0.9194D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-01 1.55D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-03 2.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.02D-05 1.16D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.21D-07 1.04D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.71D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-12 3.49D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 2.33D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001269486 -0.004963927 0.000012533 2 6 0.000096475 0.000047654 -0.000655636 3 6 0.000827978 0.018711702 0.000605964 4 6 0.000827978 -0.018711702 0.000605964 5 6 0.000096475 -0.000047654 -0.000655636 6 6 -0.001269486 0.004963927 0.000012533 7 1 -0.000152877 -0.000329988 -0.000030229 8 1 0.000323433 0.000367326 0.000063855 9 1 0.000323433 -0.000367326 0.000063855 10 1 -0.000075102 0.000120655 -0.000109639 11 1 -0.000152877 0.000329988 -0.000030229 12 1 -0.000075102 -0.000120655 -0.000109639 13 1 0.000580938 0.003024566 0.000248394 14 1 -0.000331358 0.001072551 -0.000135242 15 1 -0.000331358 -0.001072551 -0.000135242 16 1 0.000580938 -0.003024566 0.000248394 ------------------------------------------------------------------- Cartesian Forces: Max 0.018711702 RMS 0.004026521 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 = 0.29080 NET REACTION COORDINATE UP TO THIS POINT = 3.78287 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.221206 0.806952 0.201670 2 6 0 -0.029434 1.371900 -0.419700 3 6 0 -1.194649 1.371336 0.188562 4 6 0 -1.194649 -1.371336 0.188562 5 6 0 -0.029434 -1.371900 -0.419700 6 6 0 1.221206 -0.806952 0.201670 7 1 0 2.100215 1.154646 -0.325085 8 1 0 0.024828 1.635658 -1.460942 9 1 0 0.024828 -1.635658 -1.460942 10 1 0 1.304669 -1.135484 1.230280 11 1 0 2.100215 -1.154646 -0.325085 12 1 0 1.304669 1.135484 1.230280 13 1 0 -2.103762 1.641300 -0.314429 14 1 0 -1.291692 1.097857 1.221039 15 1 0 -1.291692 -1.097857 1.221039 16 1 0 -2.103762 -1.641300 -0.314429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506442 0.000000 3 C 2.480939 1.314424 0.000000 4 C 3.252916 3.041884 2.742672 0.000000 5 C 2.587972 2.743801 3.041884 1.314424 0.000000 6 C 1.613904 2.587972 3.252916 2.480939 1.506442 7 H 1.082136 2.142791 3.341694 4.183365 3.305721 8 H 2.209605 1.075499 2.068298 3.640055 3.183165 9 H 3.187781 3.183165 3.640055 2.068298 1.075499 10 H 2.199559 3.284698 3.689975 2.717976 2.134984 11 H 2.213141 3.305721 4.183365 3.341694 2.142791 12 H 1.083022 2.134984 2.717976 3.689975 3.284698 13 H 3.466686 2.094397 1.073483 3.186764 3.659686 14 H 2.727342 2.088162 1.072482 2.678122 3.222580 15 H 3.313920 3.222580 2.678122 1.072482 2.088162 16 H 4.161215 3.659686 3.186764 1.073483 2.094397 6 7 8 9 10 6 C 0.000000 7 H 2.213141 0.000000 8 H 3.187781 2.414285 0.000000 9 H 2.209605 3.658305 3.271317 0.000000 10 H 1.083022 2.880408 4.069386 3.021729 0.000000 11 H 1.082136 2.309292 3.658305 2.414285 1.747118 12 H 2.199559 1.747118 3.021729 4.069386 2.270968 13 H 4.161215 4.232064 2.417730 4.072327 4.659834 14 H 3.313920 3.728104 3.035701 4.049488 3.424761 15 H 2.727342 4.355376 4.049488 3.035701 2.596650 16 H 3.466686 5.048846 4.072327 2.417730 3.776159 11 12 13 14 15 11 H 0.000000 12 H 2.880408 0.000000 13 H 5.048846 3.776159 0.000000 14 H 4.355376 2.596650 1.820014 0.000000 15 H 3.728104 3.424761 3.243471 2.195714 0.000000 16 H 4.232064 4.659834 3.282601 3.243471 1.820014 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5325479 3.5768732 2.3060884 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 227.9688924256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.663453015 A.U. after 10 cycles Convg = 0.8483D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.67D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 9.78D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 6.85D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-12 3.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 2.24D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001253977 -0.002768233 -0.000007869 2 6 -0.000008315 0.000976646 -0.000590213 3 6 0.000935523 0.016631805 0.000506777 4 6 0.000935523 -0.016631805 0.000506777 5 6 -0.000008315 -0.000976646 -0.000590213 6 6 -0.001253977 0.002768233 -0.000007869 7 1 -0.000120807 -0.000178514 -0.000001594 8 1 0.000250730 0.000297206 0.000023555 9 1 0.000250730 -0.000297206 0.000023555 10 1 -0.000104293 0.000063730 -0.000062130 11 1 -0.000120807 0.000178514 -0.000001594 12 1 -0.000104293 -0.000063730 -0.000062130 13 1 0.000560974 0.002578718 0.000210179 14 1 -0.000259835 0.001106864 -0.000078705 15 1 -0.000259835 -0.001106864 -0.000078705 16 1 0.000560974 -0.002578718 0.000210179 ------------------------------------------------------------------- Cartesian Forces: Max 0.016631805 RMS 0.003516695 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 = 0.29094 NET REACTION COORDINATE UP TO THIS POINT = 4.07381 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219088 0.803344 0.201653 2 6 0 -0.029251 1.374102 -0.420759 3 6 0 -1.192989 1.397945 0.189546 4 6 0 -1.192989 -1.397945 0.189546 5 6 0 -0.029251 -1.374102 -0.420759 6 6 0 1.219088 -0.803344 0.201653 7 1 0 2.098055 1.151920 -0.324832 8 1 0 0.029144 1.641120 -1.460962 9 1 0 0.029144 -1.641120 -1.460962 10 1 0 1.302346 -1.134584 1.229430 11 1 0 2.098055 -1.151920 -0.324832 12 1 0 1.302346 1.134584 1.229430 13 1 0 -2.095939 1.690095 -0.312129 14 1 0 -1.296074 1.119737 1.220465 15 1 0 -1.296074 -1.119737 1.220465 16 1 0 -2.095939 -1.690095 -0.312129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507153 0.000000 3 C 2.484313 1.314278 0.000000 4 C 3.265568 3.067736 2.795891 0.000000 5 C 2.585927 2.748204 3.067736 1.314278 0.000000 6 C 1.606689 2.585927 3.265568 2.484313 1.507153 7 H 1.082254 2.141027 3.340072 4.194922 3.303849 8 H 2.209552 1.075513 2.068071 3.667929 3.190141 9 H 3.186795 3.190141 3.667929 2.068071 1.075513 10 H 2.195182 3.284781 3.704290 2.716140 2.133927 11 H 2.207448 3.303849 4.194922 3.340072 2.141027 12 H 1.083041 2.133927 2.716140 3.704290 3.284781 13 H 3.469827 2.093526 1.073475 3.256224 3.697608 14 H 2.732054 2.088818 1.072763 2.722526 3.243099 15 H 3.325997 3.243099 2.722526 1.072763 2.088818 16 H 4.179786 3.697608 3.256224 1.073475 2.093526 6 7 8 9 10 6 C 0.000000 7 H 2.207448 0.000000 8 H 3.186795 2.410498 0.000000 9 H 2.209552 3.656810 3.282240 0.000000 10 H 1.083041 2.876975 4.069863 3.019244 0.000000 11 H 1.082254 2.303841 3.656810 2.410498 1.746191 12 H 2.195182 1.746191 3.019244 4.069863 2.269168 13 H 4.179786 4.228401 2.416235 4.114947 4.680124 14 H 3.325997 3.729489 3.036131 4.070453 3.440033 15 H 2.732054 4.366747 4.070453 3.036131 2.598478 16 H 3.469827 5.066241 4.114947 2.416235 3.772710 11 12 13 14 15 11 H 0.000000 12 H 2.876975 0.000000 13 H 5.066241 3.772710 0.000000 14 H 4.366747 2.598478 1.820423 0.000000 15 H 3.729489 3.440033 3.299059 2.239474 0.000000 16 H 4.228401 4.680124 3.380191 3.299059 1.820423 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5436682 3.5210442 2.2860103 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 227.5495714514 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.665650229 A.U. after 10 cycles Convg = 0.7761D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-03 1.90D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-07 9.20D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.93D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-12 3.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 2.15D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001242025 -0.001568846 -0.000002703 2 6 -0.000072863 0.001601090 -0.000545477 3 6 0.001016651 0.014701461 0.000427171 4 6 0.001016651 -0.014701461 0.000427171 5 6 -0.000072863 -0.001601090 -0.000545477 6 6 -0.001242025 0.001568846 -0.000002703 7 1 -0.000096097 -0.000100796 0.000024049 8 1 0.000190854 0.000235628 -0.000009481 9 1 0.000190854 -0.000235628 -0.000009481 10 1 -0.000122096 0.000039169 -0.000032291 11 1 -0.000096097 0.000100796 0.000024049 12 1 -0.000122096 -0.000039169 -0.000032291 13 1 0.000507832 0.002165205 0.000171447 14 1 -0.000182257 0.001101206 -0.000032715 15 1 -0.000182257 -0.001101206 -0.000032715 16 1 0.000507832 -0.002165205 0.000171447 ------------------------------------------------------------------- Cartesian Forces: Max 0.014701461 RMS 0.003099537 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 = 0.29104 NET REACTION COORDINATE UP TO THIS POINT = 4.36486 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216687 0.800962 0.201658 2 6 0 -0.029137 1.377506 -0.421907 3 6 0 -1.190998 1.424688 0.190525 4 6 0 -1.190998 -1.424688 0.190525 5 6 0 -0.029137 -1.377506 -0.421907 6 6 0 1.216687 -0.800962 0.201658 7 1 0 2.096064 1.150067 -0.324017 8 1 0 0.032881 1.645928 -1.461565 9 1 0 0.032881 -1.645928 -1.461565 10 1 0 1.299377 -1.133874 1.228960 11 1 0 2.096064 -1.150067 -0.324017 12 1 0 1.299377 1.133874 1.228960 13 1 0 -2.087873 1.736715 -0.310041 14 1 0 -1.299397 1.144246 1.220584 15 1 0 -1.299397 -1.144246 1.220584 16 1 0 -2.087873 -1.736715 -0.310041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507751 0.000000 3 C 2.487189 1.314238 0.000000 4 C 3.278810 3.094719 2.849377 0.000000 5 C 2.585853 2.755013 3.094719 1.314238 0.000000 6 C 1.601924 2.585853 3.278810 2.487189 1.507751 7 H 1.082364 2.139577 3.338405 4.207006 3.303738 8 H 2.209451 1.075540 2.067904 3.695398 3.197795 9 H 3.186688 3.197795 3.695398 2.067904 1.075540 10 H 2.192209 3.285931 3.718408 2.713833 2.132995 11 H 2.203668 3.303738 4.207006 3.338405 2.139577 12 H 1.083060 2.132995 2.713833 3.718408 3.285931 13 H 3.472404 2.092830 1.073457 3.324066 3.734873 14 H 2.736190 2.089437 1.073043 2.769873 3.266584 15 H 3.339570 3.266584 2.769873 1.073043 2.089437 16 H 4.197828 3.734873 3.324066 1.073457 2.092830 6 7 8 9 10 6 C 0.000000 7 H 2.203668 0.000000 8 H 3.186688 2.407617 0.000000 9 H 2.209451 3.656272 3.291856 0.000000 10 H 1.083060 2.874515 4.070656 3.017472 0.000000 11 H 1.082364 2.300133 3.656272 2.407617 1.745483 12 H 2.192209 1.745483 3.017472 4.070656 2.267748 13 H 4.197828 4.224888 2.414921 4.155222 4.699177 14 H 3.339570 3.730279 3.036540 4.093160 3.455941 15 H 2.736190 4.379363 4.093160 3.036540 2.598808 16 H 3.472404 5.083211 4.155222 2.414921 3.769005 11 12 13 14 15 11 H 0.000000 12 H 2.874515 0.000000 13 H 5.083211 3.769005 0.000000 14 H 4.379363 2.598808 1.820859 0.000000 15 H 3.730279 3.455941 3.356254 2.288492 0.000000 16 H 4.224888 4.699177 3.473429 3.356254 1.820859 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5562283 3.4624254 2.2648998 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 227.0915381520 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.667579472 A.U. after 10 cycles Convg = 0.7045D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-01 1.53D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.34D-05 1.04D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-07 9.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-09 6.91D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-12 3.05D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-14 2.12D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001235989 -0.000933006 0.000013547 2 6 -0.000108959 0.001916833 -0.000511996 3 6 0.001079388 0.012943397 0.000364231 4 6 0.001079388 -0.012943398 0.000364231 5 6 -0.000108959 -0.001916833 -0.000511996 6 6 -0.001235989 0.000933005 0.000013547 7 1 -0.000079141 -0.000063810 0.000043574 8 1 0.000143291 0.000177570 -0.000033689 9 1 0.000143291 -0.000177570 -0.000033689 10 1 -0.000132778 0.000031058 -0.000013856 11 1 -0.000079141 0.000063810 0.000043574 12 1 -0.000132778 -0.000031058 -0.000013856 13 1 0.000444778 0.001808276 0.000136635 14 1 -0.000110590 0.001067144 0.000001555 15 1 -0.000110590 -0.001067144 0.000001555 16 1 0.000444778 -0.001808276 0.000136635 ------------------------------------------------------------------- Cartesian Forces: Max 0.012943398 RMS 0.002737833 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 = 0.29110 NET REACTION COORDINATE UP TO THIS POINT = 4.65596 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.213976 0.799303 0.201709 2 6 0 -0.029076 1.381780 -0.423160 3 6 0 -1.188661 1.451459 0.191501 4 6 0 -1.188661 -1.451459 0.191501 5 6 0 -0.029076 -1.381780 -0.423160 6 6 0 1.213976 -0.799303 0.201709 7 1 0 2.094168 1.148641 -0.322659 8 1 0 0.036065 1.649843 -1.462755 9 1 0 0.036065 -1.649843 -1.462755 10 1 0 1.295781 -1.133170 1.228793 11 1 0 2.094168 -1.148641 -0.322659 12 1 0 1.295781 1.133170 1.228793 13 1 0 -2.079718 1.781065 -0.308146 14 1 0 -1.301512 1.171083 1.221380 15 1 0 -1.301512 -1.171083 1.221380 16 1 0 -2.079718 -1.781065 -0.308146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508284 0.000000 3 C 2.489594 1.314268 0.000000 4 C 3.292219 3.122449 2.902918 0.000000 5 C 2.587038 2.763560 3.122449 1.314268 0.000000 6 C 1.598607 2.587038 3.292219 2.489594 1.508284 7 H 1.082467 2.138368 3.336619 4.219224 3.304739 8 H 2.209374 1.075573 2.067818 3.722176 3.205580 9 H 3.186885 3.205580 3.722176 2.067818 1.075573 10 H 2.189988 3.287730 3.732122 2.711040 2.132136 11 H 2.200951 3.304739 4.219224 3.336619 2.138368 12 H 1.083079 2.132136 2.711040 3.732122 3.287730 13 H 3.474512 2.092316 1.073438 3.390110 3.771200 14 H 2.739640 2.089975 1.073311 2.819771 3.292524 15 H 3.354077 3.292524 2.819771 1.073311 2.089975 16 H 4.215054 3.771200 3.390110 1.073438 2.092316 6 7 8 9 10 6 C 0.000000 7 H 2.200951 0.000000 8 H 3.186885 2.405578 0.000000 9 H 2.209374 3.656107 3.299686 0.000000 10 H 1.083079 2.872470 4.071422 3.016333 0.000000 11 H 1.082467 2.297283 3.656107 2.405578 1.744897 12 H 2.189988 1.744897 3.016333 4.071422 2.266339 13 H 4.215054 4.221551 2.413893 4.192946 4.716878 14 H 3.354077 3.730308 3.036923 4.117197 3.472112 15 H 2.739640 4.392700 4.117197 3.036923 2.597580 16 H 3.474512 5.099482 4.192946 2.413893 3.765095 11 12 13 14 15 11 H 0.000000 12 H 2.872470 0.000000 13 H 5.099482 3.765095 0.000000 14 H 4.392700 2.597580 1.821300 0.000000 15 H 3.730308 3.472112 3.414708 2.342165 0.000000 16 H 4.221551 4.716878 3.562131 3.414708 1.821300 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5703482 3.4026332 2.2433968 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 226.6166647664 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.669274731 A.U. after 10 cycles Convg = 0.5517D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.21D-01 1.52D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.14D-03 1.85D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.17D-05 1.00D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-09 6.80D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-12 3.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 2.06D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001219731 -0.000585407 0.000036928 2 6 -0.000135906 0.001982080 -0.000486429 3 6 0.001123601 0.011366067 0.000313102 4 6 0.001123601 -0.011366067 0.000313102 5 6 -0.000135906 -0.001982080 -0.000486429 6 6 -0.001219731 0.000585407 0.000036928 7 1 -0.000067851 -0.000045444 0.000057094 8 1 0.000104083 0.000119405 -0.000050741 9 1 0.000104083 -0.000119405 -0.000050741 10 1 -0.000138825 0.000028475 -0.000002177 11 1 -0.000067851 0.000045444 0.000057094 12 1 -0.000138825 -0.000028475 -0.000002177 13 1 0.000384458 0.001510065 0.000106963 14 1 -0.000049829 0.001016857 0.000025262 15 1 -0.000049829 -0.001016857 0.000025262 16 1 0.000384458 -0.001510065 0.000106963 ------------------------------------------------------------------- Cartesian Forces: Max 0.011366067 RMS 0.002416074 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 = 0.29113 NET REACTION COORDINATE UP TO THIS POINT = 4.94709 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.210957 0.798088 0.201833 2 6 0 -0.029078 1.386564 -0.424542 3 6 0 -1.185963 1.478209 0.192480 4 6 0 -1.185963 -1.478209 0.192480 5 6 0 -0.029078 -1.386564 -0.424542 6 6 0 1.210957 -0.798088 0.201833 7 1 0 2.092301 1.147437 -0.320793 8 1 0 0.038669 1.652513 -1.464551 9 1 0 0.038669 -1.652513 -1.464551 10 1 0 1.291564 -1.132416 1.228882 11 1 0 2.092301 -1.147437 -0.320793 12 1 0 1.291564 1.132416 1.228882 13 1 0 -2.071537 1.823267 -0.306445 14 1 0 -1.302359 1.200079 1.222833 15 1 0 -1.302359 -1.200079 1.222833 16 1 0 -2.071537 -1.823267 -0.306445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508753 0.000000 3 C 2.491561 1.314343 0.000000 4 C 3.305577 3.150559 2.956418 0.000000 5 C 2.588965 2.773128 3.150559 1.314343 0.000000 6 C 1.596176 2.588965 3.305577 2.491561 1.508753 7 H 1.082567 2.137334 3.334648 4.231369 3.306384 8 H 2.209330 1.075611 2.067815 3.747919 3.212818 9 H 3.186933 3.212818 3.747919 2.067815 1.075611 10 H 2.188190 3.289859 3.745349 2.707738 2.131314 11 H 2.198857 3.306384 4.231369 3.334648 2.137334 12 H 1.083099 2.131314 2.707738 3.745349 3.289859 13 H 3.476220 2.091960 1.073421 3.454405 3.806390 14 H 2.742407 2.090422 1.073561 2.872003 3.320514 15 H 3.369254 3.320514 2.872003 1.073561 2.090422 16 H 4.231385 3.806390 3.454405 1.073421 2.091960 6 7 8 9 10 6 C 0.000000 7 H 2.198857 0.000000 8 H 3.186933 2.404307 0.000000 9 H 2.209330 3.655859 3.305026 0.000000 10 H 1.083099 2.870610 4.071875 3.015764 0.000000 11 H 1.082567 2.294873 3.655859 2.404307 1.744391 12 H 2.188190 1.744391 3.015764 4.071875 2.264833 13 H 4.231385 4.218353 2.413159 4.227911 4.733259 14 H 3.369254 3.729514 3.037283 4.142182 3.488411 15 H 2.742407 4.406510 4.142182 3.037283 2.594813 16 H 3.476220 5.114962 4.227911 2.413159 3.760978 11 12 13 14 15 11 H 0.000000 12 H 2.870610 0.000000 13 H 5.114962 3.760978 0.000000 14 H 4.406510 2.594813 1.821727 0.000000 15 H 3.729514 3.488411 3.474327 2.400158 0.000000 16 H 4.218353 4.733259 3.646535 3.474327 1.821727 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5860603 3.3427949 2.2219489 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 226.1399731852 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401128 trying DSYEV. SCF Done: E(RHF) = -231.670764358 A.U. after 10 cycles Convg = 0.5421D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-01 1.51D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.99D-03 1.83D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-05 9.64D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-07 8.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-09 6.61D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-12 2.95D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 2.00D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001182170 -0.000383641 0.000065923 2 6 -0.000166289 0.001870458 -0.000465851 3 6 0.001149425 0.009967579 0.000269297 4 6 0.001149425 -0.009967579 0.000269297 5 6 -0.000166289 -0.001870458 -0.000465851 6 6 -0.001182170 0.000383641 0.000065923 7 1 -0.000060001 -0.000034616 0.000065761 8 1 0.000069736 0.000059708 -0.000062342 9 1 0.000069736 -0.000059708 -0.000062342 10 1 -0.000141274 0.000026566 0.000005501 11 1 -0.000060001 0.000034616 0.000065761 12 1 -0.000141274 -0.000026566 0.000005501 13 1 0.000330845 0.001263075 0.000081579 14 1 -0.000000274 0.000960322 0.000040132 15 1 -0.000000274 -0.000960322 0.000040132 16 1 0.000330845 -0.001263075 0.000081579 ------------------------------------------------------------------- Cartesian Forces: Max 0.009967579 RMS 0.002128341 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 = 0.29114 NET REACTION COORDINATE UP TO THIS POINT = 5.23824 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207660 0.797161 0.202063 2 6 0 -0.029172 1.391508 -0.426070 3 6 0 -1.182897 1.504917 0.193459 4 6 0 -1.182897 -1.504917 0.193459 5 6 0 -0.029172 -1.391508 -0.426070 6 6 0 1.207660 -0.797161 0.202063 7 1 0 2.090423 1.146379 -0.318452 8 1 0 0.040607 1.653486 -1.466994 9 1 0 0.040607 -1.653486 -1.466994 10 1 0 1.286737 -1.131629 1.229205 11 1 0 2.090423 -1.146379 -0.318452 12 1 0 1.286737 1.131629 1.229205 13 1 0 -2.063358 1.863457 -0.304971 14 1 0 -1.301912 1.231204 1.224935 15 1 0 -1.301912 -1.231204 1.224935 16 1 0 -2.063358 -1.863457 -0.304971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509156 0.000000 3 C 2.493141 1.314442 0.000000 4 C 3.318795 3.178707 3.009834 0.000000 5 C 2.591251 2.783016 3.178707 1.314442 0.000000 6 C 1.594323 2.591251 3.318795 2.493141 1.509156 7 H 1.082663 2.136434 3.332450 4.243353 3.308343 8 H 2.209312 1.075651 2.067884 3.772212 3.218755 9 H 3.186446 3.218755 3.772212 2.067884 1.075651 10 H 2.186665 3.292077 3.758089 2.703924 2.130515 11 H 2.197170 3.308343 4.243353 3.332450 2.136434 12 H 1.083117 2.130515 2.703924 3.758089 3.292077 13 H 3.477590 2.091725 1.073404 3.517043 3.840231 14 H 2.744559 2.090785 1.073790 2.926510 3.350269 15 H 3.385037 3.350269 2.926510 1.073790 2.090785 16 H 4.246826 3.840231 3.517043 1.073404 2.091725 6 7 8 9 10 6 C 0.000000 7 H 2.197170 0.000000 8 H 3.186446 2.403758 0.000000 9 H 2.209312 3.655153 3.306973 0.000000 10 H 1.083117 2.868880 4.071756 3.015737 0.000000 11 H 1.082663 2.292758 3.655153 2.403758 1.743953 12 H 2.186665 1.743953 3.015737 4.071756 2.263257 13 H 4.246826 4.215244 2.412687 4.259796 4.748408 14 H 3.385037 3.727891 3.037624 4.167766 3.504867 15 H 2.744559 4.420732 4.167766 3.037624 2.590567 16 H 3.477590 5.129639 4.259796 2.412687 3.756649 11 12 13 14 15 11 H 0.000000 12 H 2.868880 0.000000 13 H 5.129639 3.756649 0.000000 14 H 4.420732 2.590567 1.822130 0.000000 15 H 3.727891 3.504867 3.535157 2.462407 0.000000 16 H 4.215244 4.748408 3.726914 3.535157 1.822130 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6032968 3.2837149 2.2008710 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 225.6714535006 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.672073496 A.U. after 10 cycles Convg = 0.4279D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-03 1.81D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-05 9.42D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-07 8.39D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 6.34D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-12 2.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.94D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001122498 -0.000259825 0.000098636 2 6 -0.000204738 0.001647830 -0.000447035 3 6 0.001160032 0.008738971 0.000229549 4 6 0.001160032 -0.008738971 0.000229549 5 6 -0.000204738 -0.001647830 -0.000447035 6 6 -0.001122498 0.000259825 0.000098636 7 1 -0.000054121 -0.000026781 0.000070683 8 1 0.000038121 -0.000001119 -0.000069031 9 1 0.000038121 0.000001119 -0.000069031 10 1 -0.000140634 0.000023913 0.000010678 11 1 -0.000054121 0.000026781 0.000070683 12 1 -0.000140634 -0.000023913 0.000010678 13 1 0.000283936 0.001058083 0.000059195 14 1 0.000039903 0.000904315 0.000047324 15 1 0.000039903 -0.000904315 0.000047324 16 1 0.000283936 -0.001058083 0.000059195 ------------------------------------------------------------------- Cartesian Forces: Max 0.008738971 RMS 0.001872197 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 = 0.29114 NET REACTION COORDINATE UP TO THIS POINT = 5.52938 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204134 0.796432 0.202433 2 6 0 -0.029400 1.396287 -0.427759 3 6 0 -1.179457 1.531567 0.194432 4 6 0 -1.179457 -1.531567 0.194432 5 6 0 -0.029400 -1.396287 -0.427759 6 6 0 1.204134 -0.796432 0.202433 7 1 0 2.088506 1.145456 -0.315671 8 1 0 0.041749 1.652251 -1.470131 9 1 0 0.041749 -1.652251 -1.470131 10 1 0 1.281328 -1.130848 1.229752 11 1 0 2.088506 -1.145456 -0.315671 12 1 0 1.281328 1.130848 1.229752 13 1 0 -2.055206 1.901708 -0.303785 14 1 0 -1.300136 1.264525 1.227679 15 1 0 -1.300136 -1.264525 1.227679 16 1 0 -2.055206 -1.901708 -0.303785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509494 0.000000 3 C 2.494392 1.314555 0.000000 4 C 3.331839 3.206568 3.063134 0.000000 5 C 2.593600 2.792573 3.206568 1.314555 0.000000 6 C 1.592864 2.593600 3.331839 2.494392 1.509494 7 H 1.082757 2.135650 3.329995 4.255143 3.310369 8 H 2.209307 1.075695 2.068014 3.794577 3.222605 9 H 3.185068 3.222605 3.794577 2.068014 1.075695 10 H 2.185349 3.294201 3.770385 2.699616 2.129744 11 H 2.195786 3.310369 4.255143 3.329995 2.135650 12 H 1.083133 2.129744 2.699616 3.770385 3.294201 13 H 3.478676 2.091581 1.073388 3.578063 3.872471 14 H 2.746199 2.091077 1.073998 2.983335 3.381591 15 H 3.401476 3.381591 2.983335 1.073998 2.091077 16 H 4.261398 3.872471 3.578063 1.073388 2.091581 6 7 8 9 10 6 C 0.000000 7 H 2.195786 0.000000 8 H 3.185068 2.403920 0.000000 9 H 2.209307 3.653650 3.304502 0.000000 10 H 1.083133 2.867303 4.070819 3.016254 0.000000 11 H 1.082757 2.290912 3.653650 2.403920 1.743583 12 H 2.185349 1.743583 3.016254 4.070819 2.261696 13 H 4.261398 4.212173 2.412428 4.288148 4.762415 14 H 3.401476 3.725453 3.037954 4.193616 3.521615 15 H 2.746199 4.435406 4.193616 3.037954 2.584924 16 H 3.478676 5.143510 4.288148 2.412428 3.752123 11 12 13 14 15 11 H 0.000000 12 H 2.867303 0.000000 13 H 5.143510 3.752123 0.000000 14 H 4.435406 2.584924 1.822503 0.000000 15 H 3.725453 3.521615 3.597297 2.529050 0.000000 16 H 4.212173 4.762415 3.803417 3.597297 1.822503 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6219318 3.2260047 2.1804012 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 225.2181943928 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.673225278 A.U. after 9 cycles Convg = 0.8891D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D-01 1.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-03 1.78D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-05 9.20D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.96D-10 6.03D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-12 2.79D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.63D-15 1.84D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001046324 -0.000181129 0.000132772 2 6 -0.000251095 0.001365943 -0.000427579 3 6 0.001160307 0.007667768 0.000191988 4 6 0.001160307 -0.007667768 0.000191988 5 6 -0.000251095 -0.001365943 -0.000427579 6 6 -0.001046324 0.000181129 0.000132772 7 1 -0.000049423 -0.000020352 0.000072745 8 1 0.000008190 -0.000061489 -0.000070216 9 1 0.000008190 0.000061489 -0.000070216 10 1 -0.000137433 0.000020434 0.000014162 11 1 -0.000049423 0.000020352 0.000072745 12 1 -0.000137433 -0.000020434 0.000014162 13 1 0.000242749 0.000887346 0.000039067 14 1 0.000073029 0.000852598 0.000047060 15 1 0.000073029 -0.000852598 0.000047060 16 1 0.000242749 -0.000887346 0.000039067 ------------------------------------------------------------------- Cartesian Forces: Max 0.007667768 RMS 0.001646378 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 = 0.29114 NET REACTION COORDINATE UP TO THIS POINT = 5.82052 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.200434 0.795841 0.202975 2 6 0 -0.029810 1.400603 -0.429610 3 6 0 -1.175642 1.558129 0.195383 4 6 0 -1.175642 -1.558129 0.195383 5 6 0 -0.029810 -1.400603 -0.429610 6 6 0 1.200434 -0.795841 0.202975 7 1 0 2.086531 1.144678 -0.312495 8 1 0 0.041933 1.648295 -1.473989 9 1 0 0.041933 -1.648295 -1.473989 10 1 0 1.275384 -1.130125 1.230517 11 1 0 2.086531 -1.144678 -0.312495 12 1 0 1.275384 1.130125 1.230517 13 1 0 -2.047114 1.938021 -0.302962 14 1 0 -1.296983 1.300150 1.231047 15 1 0 -1.296983 -1.300150 1.231047 16 1 0 -2.047114 -1.938021 -0.302962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509769 0.000000 3 C 2.495372 1.314672 0.000000 4 C 3.344693 3.233828 3.116258 0.000000 5 C 2.595772 2.801207 3.233828 1.314672 0.000000 6 C 1.591682 2.595772 3.344693 2.495372 1.509769 7 H 1.082850 2.134974 3.327260 4.266718 3.312261 8 H 2.209300 1.075744 2.068193 3.814505 3.223609 9 H 3.182473 3.223609 3.814505 2.068193 1.075744 10 H 2.184217 3.296079 3.782293 2.694851 2.129016 11 H 2.194651 3.312261 4.266718 3.327260 2.134974 12 H 1.083146 2.129016 2.694851 3.782293 3.296079 13 H 3.479528 2.091500 1.073372 3.637427 3.902815 14 H 2.747427 2.091316 1.074187 3.042546 3.414320 15 H 3.418655 3.414320 3.042546 1.074187 2.091316 16 H 4.275107 3.902815 3.637427 1.073372 2.091500 6 7 8 9 10 6 C 0.000000 7 H 2.194651 0.000000 8 H 3.182473 2.404803 0.000000 9 H 2.209300 3.651047 3.296590 0.000000 10 H 1.083146 2.865933 4.068828 3.017325 0.000000 11 H 1.082850 2.289357 3.651047 2.404803 1.743289 12 H 2.184217 1.743289 3.017325 4.068828 2.260249 13 H 4.275107 4.209098 2.412336 4.312434 4.775360 14 H 3.418655 3.722212 3.038276 4.219389 3.538829 15 H 2.747427 4.450604 4.219389 3.038276 2.577980 16 H 3.479528 5.156564 4.312434 2.412336 3.747432 11 12 13 14 15 11 H 0.000000 12 H 2.865933 0.000000 13 H 5.156564 3.747432 0.000000 14 H 4.450604 2.577980 1.822844 0.000000 15 H 3.722212 3.538829 3.660824 2.600300 0.000000 16 H 4.209098 4.775360 3.876042 3.660824 1.822844 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6418242 3.1701613 2.1607357 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 224.7858212927 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.674241425 A.U. after 9 cycles Convg = 0.9015D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-01 1.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-03 1.76D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D-05 9.36D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 7.78D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.50D-10 5.68D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-12 2.70D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.11D-15 1.76D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000961230 -0.000130391 0.000166018 2 6 -0.000303157 0.001063472 -0.000406333 3 6 0.001154931 0.006740665 0.000155874 4 6 0.001154931 -0.006740665 0.000155874 5 6 -0.000303157 -0.001063472 -0.000406333 6 6 -0.000961230 0.000130391 0.000166018 7 1 -0.000045490 -0.000014860 0.000072643 8 1 -0.000020383 -0.000119213 -0.000064633 9 1 -0.000020383 0.000119213 -0.000064633 10 1 -0.000132290 0.000016418 0.000016400 11 1 -0.000045491 0.000014860 0.000072643 12 1 -0.000132290 -0.000016418 0.000016400 13 1 0.000206499 0.000745092 0.000021183 14 1 0.000101120 0.000806657 0.000038847 15 1 0.000101120 -0.000806657 0.000038847 16 1 0.000206499 -0.000745092 0.000021183 ------------------------------------------------------------------- Cartesian Forces: Max 0.006740665 RMS 0.001449947 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 = 0.29111 NET REACTION COORDINATE UP TO THIS POINT = 6.11163 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196618 0.795346 0.203716 2 6 0 -0.030451 1.404204 -0.431612 3 6 0 -1.171452 1.584550 0.196285 4 6 0 -1.171452 -1.584550 0.196285 5 6 0 -0.030451 -1.404204 -0.431612 6 6 0 1.196618 -0.795346 0.203716 7 1 0 2.084486 1.144062 -0.308977 8 1 0 0.040998 1.641179 -1.478552 9 1 0 0.040998 -1.641179 -1.478552 10 1 0 1.268973 -1.129509 1.231492 11 1 0 2.084486 -1.144062 -0.308977 12 1 0 1.268973 1.129509 1.231492 13 1 0 -2.039126 1.972345 -0.302570 14 1 0 -1.292394 1.338151 1.234988 15 1 0 -1.292394 -1.338151 1.234988 16 1 0 -2.039126 -1.972345 -0.302570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509983 0.000000 3 C 2.496128 1.314786 0.000000 4 C 3.357338 3.260183 3.169101 0.000000 5 C 2.597568 2.808409 3.260183 1.314786 0.000000 6 C 1.590692 2.597568 3.357338 2.496128 1.509983 7 H 1.082943 2.134402 3.324222 4.278054 3.313858 8 H 2.209280 1.075801 2.068411 3.831507 3.221110 9 H 3.178386 3.221110 3.831507 2.068411 1.075801 10 H 2.183260 3.297593 3.793870 2.689683 2.128350 11 H 2.193733 3.313858 4.278054 3.324222 2.134402 12 H 1.083155 2.128350 2.689683 3.793870 3.297593 13 H 3.480185 2.091461 1.073358 3.695026 3.930968 14 H 2.748334 2.091511 1.074357 3.104145 3.448270 15 H 3.436643 3.448270 3.104145 1.074357 2.091511 16 H 4.287945 3.930968 3.695026 1.073358 2.091461 6 7 8 9 10 6 C 0.000000 7 H 2.193733 0.000000 8 H 3.178386 2.406424 0.000000 9 H 2.209280 3.647096 3.282357 0.000000 10 H 1.083155 2.864826 4.065584 3.018952 0.000000 11 H 1.082943 2.288123 3.647096 2.406424 1.743077 12 H 2.183260 1.743077 3.018952 4.065584 2.259018 13 H 4.287945 4.205980 2.412368 4.332136 4.787312 14 H 3.436643 3.718174 3.038595 4.244720 3.556678 15 H 2.748334 4.466378 4.244720 3.038595 2.569853 16 H 3.480185 5.168772 4.332136 2.412368 3.742624 11 12 13 14 15 11 H 0.000000 12 H 2.864826 0.000000 13 H 5.168772 3.742624 0.000000 14 H 4.466378 2.569853 1.823155 0.000000 15 H 3.718174 3.556678 3.725732 2.676303 0.000000 16 H 4.205980 4.787312 3.944689 3.725732 1.823155 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6628452 3.1165983 2.1420389 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 224.3791161493 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.675142355 A.U. after 10 cycles Convg = 0.5188D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-05 9.40D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-10 5.31D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-12 2.61D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.64D-15 1.67D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000874125 -0.000097921 0.000196139 2 6 -0.000357926 0.000768673 -0.000382966 3 6 0.001147046 0.005944724 0.000121103 4 6 0.001147046 -0.005944724 0.000121103 5 6 -0.000357926 -0.000768673 -0.000382966 6 6 -0.000874125 0.000097921 0.000196139 7 1 -0.000042139 -0.000010202 0.000070929 8 1 -0.000047415 -0.000171814 -0.000050996 9 1 -0.000047415 0.000171814 -0.000050996 10 1 -0.000125830 0.000012189 0.000017656 11 1 -0.000042139 0.000010202 0.000070929 12 1 -0.000125830 -0.000012189 0.000017656 13 1 0.000174895 0.000627196 0.000006042 14 1 0.000125494 0.000766300 0.000022092 15 1 0.000125494 -0.000766300 0.000022092 16 1 0.000174895 -0.000627196 0.000006042 ------------------------------------------------------------------- Cartesian Forces: Max 0.005944724 RMS 0.001281811 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 = 0.29110 NET REACTION COORDINATE UP TO THIS POINT = 6.40273 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.192739 0.794914 0.204673 2 6 0 -0.031366 1.406897 -0.433735 3 6 0 -1.166894 1.610759 0.197107 4 6 0 -1.166894 -1.610759 0.197107 5 6 0 -0.031366 -1.406897 -0.433735 6 6 0 1.192739 -0.794914 0.204673 7 1 0 2.082357 1.143617 -0.305185 8 1 0 0.038805 1.630628 -1.483737 9 1 0 0.038805 -1.630628 -1.483737 10 1 0 1.262184 -1.129043 1.232666 11 1 0 2.082357 -1.143617 -0.305185 12 1 0 1.262184 1.129043 1.232666 13 1 0 -2.031284 2.004637 -0.302654 14 1 0 -1.286326 1.378501 1.239394 15 1 0 -1.286326 -1.378501 1.239394 16 1 0 -2.031284 -2.004637 -0.302654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510139 0.000000 3 C 2.496703 1.314893 0.000000 4 C 3.369746 3.285366 3.221517 0.000000 5 C 2.598840 2.813794 3.285366 1.314893 0.000000 6 C 1.589829 2.598840 3.369746 2.496703 1.510139 7 H 1.083037 2.133932 3.320866 4.289115 3.315037 8 H 2.209232 1.075864 2.068657 3.845196 3.214652 9 H 3.172624 3.214652 3.845196 2.068657 1.075864 10 H 2.182477 3.298660 3.805169 2.684185 2.127761 11 H 2.193007 3.315037 4.289115 3.320866 2.133932 12 H 1.083160 2.127761 2.684185 3.805169 3.298660 13 H 3.480680 2.091446 1.073346 3.750735 3.956693 14 H 2.748997 2.091671 1.074509 3.168012 3.483206 15 H 3.455452 3.483206 3.168012 1.074509 2.091671 16 H 4.299906 3.956693 3.750735 1.073346 2.091446 6 7 8 9 10 6 C 0.000000 7 H 2.193007 0.000000 8 H 3.172624 2.408790 0.000000 9 H 2.209232 3.641637 3.261256 0.000000 10 H 1.083160 2.864028 4.060946 3.021107 0.000000 11 H 1.083037 2.287234 3.641637 2.408790 1.742953 12 H 2.182477 1.742953 3.021107 4.060946 2.258086 13 H 4.299906 4.202785 2.412490 4.346881 4.798342 14 H 3.455452 3.713343 3.038911 4.269224 3.575294 15 H 2.748997 4.482725 4.269224 3.038911 2.560698 16 H 3.480680 5.180111 4.346881 2.412490 3.737754 11 12 13 14 15 11 H 0.000000 12 H 2.864028 0.000000 13 H 5.180111 3.737754 0.000000 14 H 4.482725 2.560698 1.823436 0.000000 15 H 3.713343 3.575294 3.791899 2.757003 0.000000 16 H 4.202785 4.798342 4.009273 3.791899 1.823436 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6849011 3.0656265 2.1244284 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 224.0018798366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.675947024 A.U. after 10 cycles Convg = 0.4924D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-01 1.44D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-05 9.31D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-07 7.53D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.69D-10 4.97D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-12 2.53D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-15 1.57D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000790315 -0.000077564 0.000221124 2 6 -0.000412138 0.000501737 -0.000357147 3 6 0.001137932 0.005267144 0.000087697 4 6 0.001137932 -0.005267144 0.000087697 5 6 -0.000412138 -0.000501737 -0.000357147 6 6 -0.000790315 0.000077564 0.000221124 7 1 -0.000039277 -0.000006395 0.000067983 8 1 -0.000072377 -0.000216951 -0.000028874 9 1 -0.000072377 0.000216951 -0.000028874 10 1 -0.000118526 0.000008057 0.000018096 11 1 -0.000039277 0.000006395 0.000067983 12 1 -0.000118526 -0.000008057 0.000018096 13 1 0.000147964 0.000530310 -0.000005815 14 1 0.000146736 0.000730404 -0.000003064 15 1 0.000146736 -0.000730404 -0.000003064 16 1 0.000147964 -0.000530310 -0.000005815 ------------------------------------------------------------------- Cartesian Forces: Max 0.005267144 RMS 0.001140285 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 = 0.29109 NET REACTION COORDINATE UP TO THIS POINT = 6.69382 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.188845 0.794521 0.205846 2 6 0 -0.032585 1.408574 -0.435931 3 6 0 -1.161982 1.636674 0.197810 4 6 0 -1.161982 -1.636674 0.197810 5 6 0 -0.032585 -1.408574 -0.435931 6 6 0 1.188845 -0.794521 0.205846 7 1 0 2.080132 1.143344 -0.301208 8 1 0 0.035270 1.616602 -1.489380 9 1 0 0.035270 -1.616602 -1.489380 10 1 0 1.255128 -1.128758 1.234014 11 1 0 2.080132 -1.143344 -0.301208 12 1 0 1.255128 1.128758 1.234014 13 1 0 -2.023624 2.034906 -0.303225 14 1 0 -1.278772 1.421038 1.244096 15 1 0 -1.278772 -1.421038 1.244096 16 1 0 -2.023624 -2.034906 -0.303225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510241 0.000000 3 C 2.497133 1.314989 0.000000 4 C 3.381887 3.309184 3.273348 0.000000 5 C 2.599499 2.817148 3.309184 1.314989 0.000000 6 C 1.589042 2.599499 3.381887 2.497133 1.510241 7 H 1.083131 2.133558 3.317182 4.299863 3.315721 8 H 2.209149 1.075934 2.068919 3.855363 3.204067 9 H 3.165128 3.204067 3.855363 2.068919 1.075934 10 H 2.181863 3.299238 3.816249 2.678455 2.127256 11 H 2.192446 3.315721 4.299863 3.317182 2.133558 12 H 1.083161 2.127256 2.678455 3.816249 3.299238 13 H 3.481044 2.091445 1.073337 3.804466 3.979875 14 H 2.749476 2.091800 1.074640 3.233876 3.518831 15 H 3.475025 3.518831 3.233876 1.074640 2.091800 16 H 4.311006 3.979875 3.804466 1.073337 2.091445 6 7 8 9 10 6 C 0.000000 7 H 2.192446 0.000000 8 H 3.165128 2.411884 0.000000 9 H 2.209149 3.634627 3.233203 0.000000 10 H 1.083161 2.863562 4.054865 3.023726 0.000000 11 H 1.083131 2.286689 3.634627 2.411884 1.742914 12 H 2.181863 1.742914 3.023726 4.054865 2.257516 13 H 4.311006 4.199488 2.412672 4.356549 4.808544 14 H 3.475025 3.707737 3.039217 4.292534 3.594747 15 H 2.749476 4.499584 4.292534 3.039217 2.550721 16 H 3.481044 5.190578 4.356549 2.412672 3.732885 11 12 13 14 15 11 H 0.000000 12 H 2.863562 0.000000 13 H 5.190578 3.732885 0.000000 14 H 4.499584 2.550721 1.823689 0.000000 15 H 3.707737 3.594747 3.859087 2.842075 0.000000 16 H 4.199488 4.808544 4.069812 3.859087 1.823689 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7079421 3.0174233 2.1079557 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 223.6564924702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.676672240 A.U. after 10 cycles Convg = 0.3819D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.34D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-05 9.12D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-07 7.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.79D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.45D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-15 1.51D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000713276 -0.000065214 0.000239407 2 6 -0.000462635 0.000275726 -0.000328288 3 6 0.001127385 0.004694735 0.000055633 4 6 0.001127385 -0.004694735 0.000055633 5 6 -0.000462635 -0.000275726 -0.000328288 6 6 -0.000713275 0.000065214 0.000239407 7 1 -0.000036855 -0.000003446 0.000064026 8 1 -0.000094477 -0.000252478 0.000000731 9 1 -0.000094477 0.000252478 0.000000731 10 1 -0.000110675 0.000004235 0.000017856 11 1 -0.000036855 0.000003446 0.000064026 12 1 -0.000110675 -0.000004235 0.000017856 13 1 0.000125766 0.000451644 -0.000014137 14 1 0.000164766 0.000697185 -0.000035229 15 1 0.000164766 -0.000697185 -0.000035229 16 1 0.000125766 -0.000451644 -0.000014137 ------------------------------------------------------------------- Cartesian Forces: Max 0.004694735 RMS 0.001022822 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 = 0.29109 NET REACTION COORDINATE UP TO THIS POINT = 6.98491 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.184971 0.794147 0.207219 2 6 0 -0.034122 1.409225 -0.438137 3 6 0 -1.156742 1.662235 0.198356 4 6 0 -1.156742 -1.662235 0.198356 5 6 0 -0.034122 -1.409225 -0.438137 6 6 0 1.184971 -0.794147 0.207219 7 1 0 2.077797 1.143231 -0.297146 8 1 0 0.030381 1.599321 -1.495251 9 1 0 0.030381 -1.599321 -1.495251 10 1 0 1.247934 -1.128667 1.235501 11 1 0 2.077797 -1.143231 -0.297146 12 1 0 1.247934 1.128667 1.235501 13 1 0 -2.016159 2.063262 -0.304258 14 1 0 -1.269785 1.465468 1.248876 15 1 0 -1.269785 -1.465468 1.248876 16 1 0 -2.016159 -2.063262 -0.304258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510295 0.000000 3 C 2.497453 1.315071 0.000000 4 C 3.393745 3.331555 3.324469 0.000000 5 C 2.599523 2.818450 3.331555 1.315071 0.000000 6 C 1.588295 2.599523 3.393745 2.497453 1.510295 7 H 1.083228 2.133269 3.313175 4.310267 3.315888 8 H 2.209023 1.076005 2.069184 3.862034 3.189514 9 H 3.155974 3.189514 3.862034 2.069184 1.076005 10 H 2.181409 3.299338 3.827175 2.672607 2.126839 11 H 2.192021 3.315888 4.310267 3.313175 2.133269 12 H 1.083159 2.126839 2.672607 3.827175 3.299338 13 H 3.481306 2.091448 1.073332 3.856234 4.000570 14 H 2.749827 2.091899 1.074751 3.301348 3.554819 15 H 3.495245 3.554819 3.301348 1.074751 2.091899 16 H 4.321299 4.000570 3.856234 1.073332 2.091448 6 7 8 9 10 6 C 0.000000 7 H 2.192021 0.000000 8 H 3.155974 2.415654 0.000000 9 H 2.209023 3.626149 3.198642 0.000000 10 H 1.083159 2.863425 4.047390 3.026707 0.000000 11 H 1.083228 2.286461 3.626149 2.415654 1.742956 12 H 2.181409 1.742956 3.026707 4.047390 2.257334 13 H 4.321299 4.196067 2.412889 4.361342 4.818046 14 H 3.495245 3.701396 3.039504 4.314348 3.615056 15 H 2.749827 4.516836 4.314348 3.039504 2.540182 16 H 3.481306 5.200204 4.361342 2.412889 3.728086 11 12 13 14 15 11 H 0.000000 12 H 2.863425 0.000000 13 H 5.200204 3.728086 0.000000 14 H 4.516836 2.540182 1.823912 0.000000 15 H 3.701396 3.615056 3.926988 2.930936 0.000000 16 H 4.196067 4.818046 4.126524 3.926988 1.823912 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7319732 2.9719908 2.0925843 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 223.3433450581 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401128 trying DSYEV. SCF Done: E(RHF) = -231.677332106 A.U. after 10 cycles Convg = 0.2811D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-01 1.41D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-05 8.84D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-07 7.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-10 4.60D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-12 2.39D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.53D-15 1.48D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000644809 -0.000057919 0.000250087 2 6 -0.000506674 0.000097555 -0.000295523 3 6 0.001114386 0.004213358 0.000024677 4 6 0.001114386 -0.004213358 0.000024677 5 6 -0.000506674 -0.000097555 -0.000295522 6 6 -0.000644809 0.000057919 0.000250087 7 1 -0.000034857 -0.000001331 0.000059229 8 1 -0.000112907 -0.000276811 0.000035171 9 1 -0.000112907 0.000276811 0.000035171 10 1 -0.000102447 0.000000898 0.000017085 11 1 -0.000034857 0.000001331 0.000059229 12 1 -0.000102447 -0.000000898 0.000017085 13 1 0.000108162 0.000388608 -0.000019169 14 1 0.000179145 0.000664652 -0.000071558 15 1 0.000179145 -0.000664652 -0.000071558 16 1 0.000108162 -0.000388608 -0.000019169 ------------------------------------------------------------------- Cartesian Forces: Max 0.004213358 RMS 0.000925974 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 = 0.29110 NET REACTION COORDINATE UP TO THIS POINT = 7.27601 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.181137 0.793779 0.208760 2 6 0 -0.035976 1.408937 -0.440280 3 6 0 -1.151202 1.687417 0.198708 4 6 0 -1.151202 -1.687417 0.198708 5 6 0 -0.035976 -1.408937 -0.440280 6 6 0 1.181137 -0.793779 0.208760 7 1 0 2.075337 1.143249 -0.293108 8 1 0 0.024201 1.579239 -1.501087 9 1 0 0.024201 -1.579239 -1.501087 10 1 0 1.240730 -1.128769 1.237086 11 1 0 2.075337 -1.143249 -0.293108 12 1 0 1.240730 1.128769 1.237086 13 1 0 -2.008869 2.089928 -0.305700 14 1 0 -1.259475 1.511419 1.253497 15 1 0 -1.259475 -1.511419 1.253497 16 1 0 -2.008869 -2.089928 -0.305700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510311 0.000000 3 C 2.497698 1.315137 0.000000 4 C 3.405326 3.352528 3.374834 0.000000 5 C 2.598957 2.817875 3.352528 1.315137 0.000000 6 C 1.587558 2.598957 3.405326 2.497698 1.510311 7 H 1.083325 2.133048 3.308860 4.320313 3.315563 8 H 2.208852 1.076074 2.069439 3.865478 3.171456 9 H 3.145361 3.171456 3.865478 2.069439 1.076074 10 H 2.181099 3.299013 3.838029 2.666768 2.126506 11 H 2.191699 3.315563 4.320313 3.308860 2.133048 12 H 1.083154 2.126506 2.666768 3.838029 3.299013 13 H 3.481496 2.091451 1.073329 3.906194 4.019014 14 H 2.750104 2.091969 1.074839 3.369993 3.590865 15 H 3.515964 3.590865 3.369993 1.074839 2.091969 16 H 4.330886 4.019014 3.906194 1.073329 2.091451 6 7 8 9 10 6 C 0.000000 7 H 2.191699 0.000000 8 H 3.145361 2.420012 0.000000 9 H 2.208852 3.616395 3.158478 0.000000 10 H 1.083154 2.863586 4.038668 3.029927 0.000000 11 H 1.083325 2.286498 3.616395 2.420012 1.743064 12 H 2.181099 1.743064 3.029927 4.038668 2.257538 13 H 4.330886 4.192505 2.413115 4.361778 4.827016 14 H 3.515964 3.694388 3.039763 4.334481 3.636190 15 H 2.750104 4.534337 4.334481 3.039763 2.529370 16 H 3.481496 5.209062 4.361778 2.413115 3.723426 11 12 13 14 15 11 H 0.000000 12 H 2.863586 0.000000 13 H 5.209062 3.723426 0.000000 14 H 4.534337 2.529370 1.824105 0.000000 15 H 3.694388 3.636190 3.995295 3.022837 0.000000 16 H 4.192505 4.827016 4.179855 3.995295 1.824105 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7570574 2.9291449 2.0781876 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 223.0606166370 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.677937681 A.U. after 10 cycles Convg = 0.2543D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D+01 2.32D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-01 1.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-05 8.48D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-07 6.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.75D-10 4.38D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-12 2.34D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-15 1.46D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000585430 -0.000053533 0.000253068 2 6 -0.000542348 -0.000031146 -0.000258189 3 6 0.001097943 0.003808029 -0.000005380 4 6 0.001097943 -0.003808029 -0.000005380 5 6 -0.000542348 0.000031146 -0.000258189 6 6 -0.000585430 0.000053533 0.000253068 7 1 -0.000033252 0.000000021 0.000053770 8 1 -0.000127064 -0.000289186 0.000070852 9 1 -0.000127064 0.000289186 0.000070852 10 1 -0.000093961 -0.000001837 0.000015947 11 1 -0.000033252 -0.000000021 0.000053770 12 1 -0.000093961 0.000001837 0.000015947 13 1 0.000094687 0.000338746 -0.000021593 14 1 0.000189424 0.000631009 -0.000108474 15 1 0.000189424 -0.000631009 -0.000108474 16 1 0.000094687 -0.000338746 -0.000021593 ------------------------------------------------------------------- Cartesian Forces: Max 0.003808029 RMS 0.000845722 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 = 0.29111 NET REACTION COORDINATE UP TO THIS POINT = 7.56712 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.177349 0.793409 0.210430 2 6 0 -0.038129 1.407872 -0.442290 3 6 0 -1.145394 1.712242 0.198841 4 6 0 -1.145394 -1.712242 0.198841 5 6 0 -0.038129 -1.407872 -0.442290 6 6 0 1.177349 -0.793409 0.210430 7 1 0 2.072735 1.143364 -0.289193 8 1 0 0.016849 1.556968 -1.506627 9 1 0 0.016849 -1.556968 -1.506627 10 1 0 1.233632 -1.129045 1.238724 11 1 0 2.072735 -1.143364 -0.289193 12 1 0 1.233632 1.129045 1.238724 13 1 0 -2.001709 2.115220 -0.307486 14 1 0 -1.247989 1.558484 1.257731 15 1 0 -1.247989 -1.558484 1.257731 16 1 0 -2.001709 -2.115220 -0.307486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510297 0.000000 3 C 2.497903 1.315190 0.000000 4 C 3.416658 3.372268 3.424483 0.000000 5 C 2.597897 2.815744 3.372268 1.315190 0.000000 6 C 1.586818 2.597897 3.416658 2.497903 1.510297 7 H 1.083425 2.132874 3.304263 4.330013 3.314814 8 H 2.208635 1.076135 2.069671 3.866156 3.150574 9 H 3.133579 3.150574 3.866156 2.069671 1.076135 10 H 2.180914 3.298353 3.848900 2.661060 2.126248 11 H 2.191445 3.314814 4.330013 3.304263 2.132874 12 H 1.083147 2.126248 2.661060 3.848900 3.298353 13 H 3.481642 2.091449 1.073328 3.954631 4.035591 14 H 2.750354 2.092013 1.074903 3.439393 3.626721 15 H 3.537020 3.626721 3.439393 1.074903 2.092013 16 H 4.339904 4.035591 3.954631 1.073328 2.091449 6 7 8 9 10 6 C 0.000000 7 H 2.191445 0.000000 8 H 3.133579 2.424846 0.000000 9 H 2.208635 3.605635 3.113936 0.000000 10 H 1.083147 2.863995 4.028918 3.033254 0.000000 11 H 1.083425 2.286728 3.605635 2.424846 1.743224 12 H 2.180914 1.743224 3.033254 4.028918 2.258091 13 H 4.339904 4.188786 2.413331 4.358610 4.835644 14 H 3.537020 3.686802 3.039983 4.352877 3.658090 15 H 2.750354 4.551942 4.352877 3.039983 2.518576 16 H 3.481642 5.217260 4.358610 2.413331 3.718970 11 12 13 14 15 11 H 0.000000 12 H 2.863995 0.000000 13 H 5.217260 3.718970 0.000000 14 H 4.551942 2.518576 1.824267 0.000000 15 H 3.686802 3.658090 4.063755 3.116969 0.000000 16 H 4.188786 4.835644 4.230440 4.063755 1.824267 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7833077 2.8885491 2.0645685 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 222.8045827429 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.678496958 A.U. after 10 cycles Convg = 0.2637D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D+01 2.30D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-01 1.38D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-05 8.58D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-07 6.59D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.50D-10 4.15D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.30D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-15 1.43D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000534796 -0.000050538 0.000248974 2 6 -0.000568623 -0.000112758 -0.000216327 3 6 0.001077418 0.003463713 -0.000034485 4 6 0.001077418 -0.003463713 -0.000034485 5 6 -0.000568623 0.000112758 -0.000216327 6 6 -0.000534796 0.000050538 0.000248974 7 1 -0.000031981 0.000000718 0.000047875 8 1 -0.000136684 -0.000289807 0.000104194 9 1 -0.000136684 0.000289807 0.000104194 10 1 -0.000085350 -0.000003902 0.000014596 11 1 -0.000031981 -0.000000718 0.000047875 12 1 -0.000085350 0.000003902 0.000014596 13 1 0.000084628 0.000299720 -0.000022285 14 1 0.000195387 0.000594978 -0.000142542 15 1 0.000195387 -0.000594978 -0.000142542 16 1 0.000084628 -0.000299720 -0.000022285 ------------------------------------------------------------------- Cartesian Forces: Max 0.003463713 RMS 0.000778006 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 = 0.29114 NET REACTION COORDINATE UP TO THIS POINT = 7.85826 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.173593 0.793034 0.212186 2 6 0 -0.040556 1.406237 -0.444105 3 6 0 -1.139342 1.736772 0.198737 4 6 0 -1.139342 -1.736772 0.198737 5 6 0 -0.040556 -1.406237 -0.444105 6 6 0 1.173593 -0.793034 0.212186 7 1 0 2.069975 1.143537 -0.285483 8 1 0 0.008481 1.533190 -1.511649 9 1 0 0.008481 -1.533190 -1.511649 10 1 0 1.226732 -1.129469 1.240377 11 1 0 2.069975 -1.143537 -0.285483 12 1 0 1.226732 1.129469 1.240377 13 1 0 -1.994609 2.139516 -0.309545 14 1 0 -1.235495 1.606282 1.261391 15 1 0 -1.235495 -1.606282 1.261391 16 1 0 -1.994609 -2.139516 -0.309545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510263 0.000000 3 C 2.498097 1.315229 0.000000 4 C 3.427793 3.391029 3.473544 0.000000 5 C 2.596472 2.812473 3.391029 1.315229 0.000000 6 C 1.586068 2.596472 3.427793 2.498097 1.510263 7 H 1.083526 2.132725 3.299411 4.339397 3.313736 8 H 2.208376 1.076185 2.069871 3.864656 3.127664 9 H 3.120963 3.127664 3.864656 2.069871 1.076185 10 H 2.180829 3.297469 3.859878 2.655586 2.126052 11 H 2.191228 3.313736 4.339397 3.299411 2.132725 12 H 1.083138 2.126052 2.655586 3.859878 3.297469 13 H 3.481769 2.091441 1.073329 4.001929 4.050776 14 H 2.750620 2.092036 1.074945 3.509201 3.662221 15 H 3.558266 3.662221 3.509201 1.074945 2.092036 16 H 4.348512 4.050776 4.001929 1.073329 2.091441 6 7 8 9 10 6 C 0.000000 7 H 2.191228 0.000000 8 H 3.120963 2.430036 0.000000 9 H 2.208376 3.594177 3.066379 0.000000 10 H 1.083138 2.864587 4.018399 3.036573 0.000000 11 H 1.083526 2.287073 3.594177 2.430036 1.743417 12 H 2.180829 1.743417 3.036573 4.018399 2.258938 13 H 4.348512 4.184901 2.413515 4.352722 4.844126 14 H 3.558266 3.678734 3.040160 4.369613 3.680671 15 H 2.750620 4.569514 4.369613 3.040160 2.508058 16 H 3.481769 5.224926 4.352722 2.413515 3.714766 11 12 13 14 15 11 H 0.000000 12 H 2.864587 0.000000 13 H 5.224926 3.714766 0.000000 14 H 4.569514 2.508058 1.824399 0.000000 15 H 3.678734 3.680671 4.132202 3.212564 0.000000 16 H 4.184901 4.844126 4.279031 4.132202 1.824399 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8108795 2.8497662 2.0514880 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 222.5701914710 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.679015367 A.U. after 10 cycles Convg = 0.2736D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D+01 2.29D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-01 1.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-05 8.71D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-07 6.27D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.28D-10 3.95D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 2.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-15 1.40D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000492048 -0.000047925 0.000238913 2 6 -0.000585308 -0.000152307 -0.000170852 3 6 0.001052645 0.003166207 -0.000062245 4 6 0.001052645 -0.003166207 -0.000062245 5 6 -0.000585308 0.000152307 -0.000170852 6 6 -0.000492047 0.000047925 0.000238913 7 1 -0.000030967 0.000000890 0.000041813 8 1 -0.000141884 -0.000279789 0.000132495 9 1 -0.000141884 0.000279789 0.000132495 10 1 -0.000076781 -0.000005280 0.000013160 11 1 -0.000030967 -0.000000890 0.000041813 12 1 -0.000076781 0.000005280 0.000013160 13 1 0.000077198 0.000269320 -0.000022050 14 1 0.000197145 0.000555944 -0.000171233 15 1 0.000197145 -0.000555944 -0.000171233 16 1 0.000077198 -0.000269320 -0.000022050 ------------------------------------------------------------------- Cartesian Forces: Max 0.003166207 RMS 0.000719209 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 = 0.29115 NET REACTION COORDINATE UP TO THIS POINT = 8.14941 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.169846 0.792655 0.213986 2 6 0 -0.043226 1.404258 -0.445678 3 6 0 -1.133067 1.761091 0.198391 4 6 0 -1.133067 -1.761091 0.198391 5 6 0 -0.043226 -1.404258 -0.445678 6 6 0 1.169846 -0.792655 0.213986 7 1 0 2.067043 1.143728 -0.282033 8 1 0 -0.000733 1.508594 -1.515987 9 1 0 -0.000733 -1.508594 -1.515987 10 1 0 1.220088 -1.130004 1.242013 11 1 0 2.067043 -1.143728 -0.282033 12 1 0 1.220088 1.130004 1.242013 13 1 0 -1.987486 2.163203 -0.311816 14 1 0 -1.222160 1.654456 1.264339 15 1 0 -1.222160 -1.654456 1.264339 16 1 0 -1.987486 -2.163203 -0.311816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510218 0.000000 3 C 2.498304 1.315260 0.000000 4 C 3.438789 3.409107 3.522183 0.000000 5 C 2.594827 2.808515 3.409107 1.315260 0.000000 6 C 1.585309 2.594827 3.438789 2.498304 1.510218 7 H 1.083628 2.132579 3.294336 4.348504 3.312438 8 H 2.208084 1.076221 2.070030 3.861621 3.103558 9 H 3.107863 3.103558 3.861621 2.070030 1.076221 10 H 2.180821 3.296475 3.871036 2.650425 2.125906 11 H 2.191021 3.312438 4.348504 3.294336 2.132579 12 H 1.083129 2.125906 2.650425 3.871036 3.296475 13 H 3.481899 2.091427 1.073330 4.048509 4.065076 14 H 2.750934 2.092043 1.074967 3.579127 3.697266 15 H 3.579565 3.697266 3.579127 1.074967 2.092043 16 H 4.356869 4.065076 4.048509 1.073330 2.091427 6 7 8 9 10 6 C 0.000000 7 H 2.191021 0.000000 8 H 3.107863 2.435461 0.000000 9 H 2.208084 3.582340 3.017189 0.000000 10 H 1.083129 2.865294 4.007390 3.039786 0.000000 11 H 1.083628 2.287456 3.582340 2.435461 1.743628 12 H 2.180821 1.743628 3.039786 4.007390 2.260009 13 H 4.356869 4.180840 2.413655 4.345033 4.852641 14 H 3.579565 3.670281 3.040291 4.384858 3.703821 15 H 2.750934 4.586933 4.384858 3.040291 2.498024 16 H 3.481899 5.232197 4.345033 2.413655 3.710851 11 12 13 14 15 11 H 0.000000 12 H 2.865294 0.000000 13 H 5.232197 3.710851 0.000000 14 H 4.586933 2.498024 1.824502 0.000000 15 H 3.670281 3.703821 4.200536 3.308912 0.000000 16 H 4.180840 4.852641 4.326405 4.200536 1.824502 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8399473 2.8123321 2.0387015 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 222.3518541713 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.679496231 A.U. after 10 cycles Convg = 0.2828D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D+01 2.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-05 8.82D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-07 5.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-10 3.93D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-12 2.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-15 1.37D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000456087 -0.000045096 0.000224242 2 6 -0.000592565 -0.000156478 -0.000123512 3 6 0.001023528 0.002903120 -0.000087950 4 6 0.001023528 -0.002903120 -0.000087950 5 6 -0.000592565 0.000156478 -0.000123512 6 6 -0.000456087 0.000045096 0.000224242 7 1 -0.000030117 0.000000670 0.000035856 8 1 -0.000143032 -0.000260927 0.000154037 9 1 -0.000143032 0.000260927 0.000154037 10 1 -0.000068448 -0.000006004 0.000011734 11 1 -0.000030117 -0.000000670 0.000035856 12 1 -0.000068448 0.000006004 0.000011734 13 1 0.000071681 0.000245501 -0.000021480 14 1 0.000195041 0.000513918 -0.000192927 15 1 0.000195041 -0.000513918 -0.000192927 16 1 0.000071681 -0.000245501 -0.000021480 ------------------------------------------------------------------- Cartesian Forces: Max 0.002903120 RMS 0.000666434 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 = 0.29115 NET REACTION COORDINATE UP TO THIS POINT = 8.44057 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.166078 0.792274 0.215795 2 6 0 -0.046103 1.402161 -0.446981 3 6 0 -1.126580 1.785291 0.197806 4 6 0 -1.126580 -1.785291 0.197806 5 6 0 -0.046103 -1.402161 -0.446981 6 6 0 1.166078 -0.792274 0.215795 7 1 0 2.063928 1.143902 -0.278874 8 1 0 -0.010623 1.483831 -1.519535 9 1 0 -0.010623 -1.483831 -1.519535 10 1 0 1.213729 -1.130614 1.243610 11 1 0 2.063928 -1.143902 -0.278874 12 1 0 1.213729 1.130614 1.243610 13 1 0 -1.980254 2.186650 -0.314240 14 1 0 -1.208138 1.702690 1.266492 15 1 0 -1.208138 -1.702690 1.266492 16 1 0 -1.980254 -2.186650 -0.314240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510171 0.000000 3 C 2.498537 1.315283 0.000000 4 C 3.449702 3.426811 3.570582 0.000000 5 C 2.593106 2.804322 3.426811 1.315283 0.000000 6 C 1.584548 2.593106 3.449702 2.498537 1.510171 7 H 1.083731 2.132414 3.289064 4.357378 3.311032 8 H 2.207769 1.076243 2.070145 3.857691 3.079055 9 H 3.094616 3.079055 3.857691 2.070145 1.076243 10 H 2.180865 3.295485 3.882429 2.645629 2.125797 11 H 2.190801 3.311032 4.357378 3.289064 2.132414 12 H 1.083120 2.125797 2.645629 3.882429 3.295485 13 H 3.482044 2.091407 1.073331 4.094785 4.078985 14 H 2.751314 2.092041 1.074972 3.648939 3.731812 15 H 3.600794 3.731812 3.648939 1.074972 2.092041 16 H 4.365126 4.078985 4.094785 1.073331 2.091407 6 7 8 9 10 6 C 0.000000 7 H 2.190801 0.000000 8 H 3.094616 2.441015 0.000000 9 H 2.207769 3.570432 2.967662 0.000000 10 H 1.083120 2.866046 3.996164 3.042822 0.000000 11 H 1.083731 2.287805 3.570432 2.441015 1.743838 12 H 2.180865 1.743838 3.042822 3.996164 2.261228 13 H 4.365126 4.176599 2.413739 4.336428 4.861343 14 H 3.600794 3.661532 3.040376 4.398853 3.727409 15 H 2.751314 4.604092 4.398853 3.040376 2.488621 16 H 3.482044 5.239202 4.336428 2.413739 3.707241 11 12 13 14 15 11 H 0.000000 12 H 2.866046 0.000000 13 H 5.239202 3.707241 0.000000 14 H 4.604092 2.488621 1.824581 0.000000 15 H 3.661532 3.727409 4.268705 3.405381 0.000000 16 H 4.176599 4.861343 4.373299 4.268705 1.824581 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8706913 2.7758025 2.0259816 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 222.1439919879 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.679941511 A.U. after 10 cycles Convg = 0.2880D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D+01 2.27D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.50D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-05 8.93D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-07 5.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-10 3.91D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-15 1.35D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000425698 -0.000041752 0.000206387 2 6 -0.000590959 -0.000132855 -0.000076469 3 6 0.000990115 0.002664209 -0.000110799 4 6 0.000990115 -0.002664209 -0.000110799 5 6 -0.000590959 0.000132855 -0.000076469 6 6 -0.000425698 0.000041752 0.000206387 7 1 -0.000029333 0.000000186 0.000030245 8 1 -0.000140692 -0.000235448 0.000168160 9 1 -0.000140692 0.000235448 0.000168160 10 1 -0.000060539 -0.000006143 0.000010378 11 1 -0.000029333 -0.000000186 0.000030245 12 1 -0.000060539 0.000006143 0.000010378 13 1 0.000067504 0.000226407 -0.000020918 14 1 0.000189602 0.000469440 -0.000206984 15 1 0.000189602 -0.000469440 -0.000206984 16 1 0.000067504 -0.000226407 -0.000020918 ------------------------------------------------------------------- Cartesian Forces: Max 0.002664209 RMS 0.000617570 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 = 0.29116 NET REACTION COORDINATE UP TO THIS POINT = 8.73173 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.162253 0.791896 0.217582 2 6 0 -0.049154 1.400155 -0.448000 3 6 0 -1.119890 1.809456 0.196997 4 6 0 -1.119890 -1.809456 0.196997 5 6 0 -0.049154 -1.400155 -0.448000 6 6 0 1.162253 -0.791896 0.217582 7 1 0 2.060621 1.144030 -0.276014 8 1 0 -0.021027 1.459476 -1.522247 9 1 0 -0.021027 -1.459476 -1.522247 10 1 0 1.207655 -1.131260 1.245152 11 1 0 2.060621 -1.144030 -0.276014 12 1 0 1.207655 1.131260 1.245152 13 1 0 -1.972827 2.210182 -0.316771 14 1 0 -1.193565 1.750709 1.267822 15 1 0 -1.193565 -1.750709 1.267822 16 1 0 -1.972827 -2.210182 -0.316771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510128 0.000000 3 C 2.498805 1.315304 0.000000 4 C 3.460583 3.444430 3.618912 0.000000 5 C 2.591447 2.800310 3.444430 1.315304 0.000000 6 C 1.583792 2.591447 3.460583 2.498805 1.510128 7 H 1.083836 2.132213 3.283623 4.366059 3.309624 8 H 2.207446 1.076251 2.070214 3.853468 3.054879 9 H 3.081530 3.054879 3.853468 2.070214 1.076251 10 H 2.180938 3.294601 3.894085 2.641220 2.125709 11 H 2.190550 3.309624 4.366059 3.283623 2.132213 12 H 1.083111 2.125709 2.641220 3.894085 3.294601 13 H 3.482212 2.091383 1.073333 4.141129 4.092954 14 H 2.751764 2.092035 1.074962 3.718449 3.765855 15 H 3.621840 3.765855 3.718449 1.074962 2.092035 16 H 4.373412 4.092954 4.141129 1.073333 2.091383 6 7 8 9 10 6 C 0.000000 7 H 2.190550 0.000000 8 H 3.081530 2.446602 0.000000 9 H 2.207446 3.558735 2.918952 0.000000 10 H 1.083111 2.866782 3.984980 3.045634 0.000000 11 H 1.083836 2.288059 3.558735 2.446602 1.744036 12 H 2.180938 1.744036 3.045634 3.984980 2.262519 13 H 4.373412 4.172176 2.413764 4.327712 4.870350 14 H 3.621840 3.652563 3.040419 4.411872 3.751282 15 H 2.751764 4.620895 4.411872 3.040419 2.479937 16 H 3.482212 5.246056 4.327712 2.413764 3.703937 11 12 13 14 15 11 H 0.000000 12 H 2.866782 0.000000 13 H 5.246056 3.703937 0.000000 14 H 4.620895 2.479937 1.824637 0.000000 15 H 3.652563 3.751282 4.336685 3.501417 0.000000 16 H 4.172176 4.870350 4.420364 4.336685 1.824637 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9032845 2.7397879 2.0131349 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 221.9414687493 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.680352395 A.U. after 10 cycles Convg = 0.2880D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D+01 2.25D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D-03 1.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-05 9.02D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 5.77D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-10 3.89D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.38D-15 1.33D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000399601 -0.000037822 0.000186719 2 6 -0.000581344 -0.000089482 -0.000031937 3 6 0.000952523 0.002441526 -0.000130085 4 6 0.000952523 -0.002441526 -0.000130085 5 6 -0.000581344 0.000089482 -0.000031937 6 6 -0.000399602 0.000037822 0.000186719 7 1 -0.000028524 -0.000000447 0.000025163 8 1 -0.000135530 -0.000205763 0.000175042 9 1 -0.000135530 0.000205763 0.000175042 10 1 -0.000053209 -0.000005801 0.000009130 11 1 -0.000028524 0.000000446 0.000025163 12 1 -0.000053209 0.000005801 0.000009130 13 1 0.000064235 0.000210405 -0.000020501 14 1 0.000181450 0.000423429 -0.000213532 15 1 0.000181450 -0.000423429 -0.000213532 16 1 0.000064235 -0.000210405 -0.000020501 ------------------------------------------------------------------- Cartesian Forces: Max 0.002441526 RMS 0.000571205 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 = 0.29116 NET REACTION COORDINATE UP TO THIS POINT = 9.02289 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.158334 0.791527 0.219324 2 6 0 -0.052346 1.398422 -0.448737 3 6 0 -1.112999 1.833653 0.195983 4 6 0 -1.112999 -1.833653 0.195983 5 6 0 -0.052346 -1.398422 -0.448737 6 6 0 1.158334 -0.791527 0.219324 7 1 0 2.057120 1.144085 -0.273438 8 1 0 -0.031798 1.436016 -1.524129 9 1 0 -0.031798 -1.436016 -1.524129 10 1 0 1.201844 -1.131905 1.246634 11 1 0 2.057120 -1.144085 -0.273438 12 1 0 1.201844 1.131905 1.246634 13 1 0 -1.965132 2.234060 -0.319371 14 1 0 -1.178560 1.798264 1.268341 15 1 0 -1.178560 -1.798264 1.268341 16 1 0 -1.965132 -2.234060 -0.319371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510091 0.000000 3 C 2.499105 1.315323 0.000000 4 C 3.471465 3.462219 3.667306 0.000000 5 C 2.589967 2.796844 3.462219 1.315323 0.000000 6 C 1.583053 2.589967 3.471465 2.499105 1.510091 7 H 1.083941 2.131963 3.278035 4.374578 3.308311 8 H 2.207127 1.076246 2.070241 3.849483 3.031655 9 H 3.068874 3.031655 3.849483 2.070241 1.076246 10 H 2.181019 3.293908 3.906008 2.637198 2.125630 11 H 2.190256 3.308311 4.374578 3.278035 2.131963 12 H 1.083104 2.125630 2.637198 3.906008 3.293908 13 H 3.482404 2.091358 1.073334 4.187841 4.107361 14 H 2.752277 2.092029 1.074943 3.787489 3.799410 15 H 3.642599 3.799410 3.787489 1.074943 2.092029 16 H 4.381827 4.107361 4.187841 1.073334 2.091358 6 7 8 9 10 6 C 0.000000 7 H 2.190256 0.000000 8 H 3.068874 2.452148 0.000000 9 H 2.207127 3.547496 2.872031 0.000000 10 H 1.083104 2.867446 3.974068 3.048193 0.000000 11 H 1.083941 2.288170 3.547496 2.452148 1.744208 12 H 2.181019 1.744208 3.048193 3.974068 2.263810 13 H 4.381827 4.167573 2.413731 4.319569 4.879736 14 H 3.642599 3.643440 3.040424 4.424197 3.775273 15 H 2.752277 4.637254 4.424197 3.040424 2.472009 16 H 3.482404 5.252855 4.319569 2.413731 3.700926 11 12 13 14 15 11 H 0.000000 12 H 2.867446 0.000000 13 H 5.252855 3.700926 0.000000 14 H 4.637254 2.472009 1.824676 0.000000 15 H 3.643440 3.775273 4.404448 3.596529 0.000000 16 H 4.167573 4.879736 4.468120 4.404448 1.824676 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9378744 2.7039853 2.0000151 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 221.7399453752 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.680729666 A.U. after 10 cycles Convg = 0.2835D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-03 1.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 9.09D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-07 5.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.60D-10 3.86D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-12 2.22D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.26D-15 1.32D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000376499 -0.000033389 0.000166480 2 6 -0.000564742 -0.000034519 0.000008120 3 6 0.000910874 0.002229440 -0.000145318 4 6 0.000910874 -0.002229440 -0.000145318 5 6 -0.000564742 0.000034519 0.000008120 6 6 -0.000376500 0.000033389 0.000166480 7 1 -0.000027619 -0.000001125 0.000020722 8 1 -0.000128247 -0.000174267 0.000175427 9 1 -0.000128247 0.000174267 0.000175427 10 1 -0.000046562 -0.000005106 0.000008010 11 1 -0.000027619 0.000001125 0.000020722 12 1 -0.000046562 0.000005106 0.000008010 13 1 0.000061557 0.000196118 -0.000020221 14 1 0.000171238 0.000377042 -0.000213221 15 1 0.000171238 -0.000377042 -0.000213221 16 1 0.000061557 -0.000196118 -0.000020221 ------------------------------------------------------------------- Cartesian Forces: Max 0.002229440 RMS 0.000526491 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 = 0.29116 NET REACTION COORDINATE UP TO THIS POINT = 9.31405 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.154290 0.791170 0.221008 2 6 0 -0.055648 1.397107 -0.449205 3 6 0 -1.105910 1.857924 0.194788 4 6 0 -1.105910 -1.857924 0.194788 5 6 0 -0.055648 -1.397107 -0.449205 6 6 0 1.154290 -0.791170 0.221008 7 1 0 2.053425 1.144050 -0.271118 8 1 0 -0.042812 1.413826 -1.525226 9 1 0 -0.042812 -1.413826 -1.525226 10 1 0 1.196258 -1.132519 1.248053 11 1 0 2.053425 -1.144050 -0.271118 12 1 0 1.196258 1.132519 1.248053 13 1 0 -1.957108 2.258469 -0.322007 14 1 0 -1.163216 1.845150 1.268098 15 1 0 -1.163216 -1.845150 1.268098 16 1 0 -1.957108 -2.258469 -0.322007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510064 0.000000 3 C 2.499431 1.315344 0.000000 4 C 3.482369 3.480374 3.715849 0.000000 5 C 2.588762 2.794214 3.480374 1.315344 0.000000 6 C 1.582340 2.588762 3.482369 2.499431 1.510064 7 H 1.084046 2.131652 3.272321 4.382958 3.307172 8 H 2.206827 1.076228 2.070229 3.846164 3.009873 9 H 3.056860 3.009873 3.846164 2.070229 1.076228 10 H 2.181092 3.293472 3.918175 2.633545 2.125549 11 H 2.189911 3.307172 4.382958 3.272321 2.131652 12 H 1.083098 2.125549 2.633545 3.918175 3.293472 13 H 3.482618 2.091333 1.073336 4.235128 4.122495 14 H 2.752836 2.092027 1.074916 3.855910 3.832501 15 H 3.662979 3.832501 3.855910 1.074916 2.092027 16 H 4.390439 4.122495 4.235128 1.073336 2.091333 6 7 8 9 10 6 C 0.000000 7 H 2.189911 0.000000 8 H 3.056860 2.457596 0.000000 9 H 2.206827 3.536910 2.827653 0.000000 10 H 1.083098 2.867993 3.963616 3.050493 0.000000 11 H 1.084046 2.288101 3.536910 2.457596 1.744347 12 H 2.181092 1.744347 3.050493 3.963616 2.265038 13 H 4.390439 4.162799 2.413646 4.312542 4.889540 14 H 3.662979 3.634213 3.040396 4.436090 3.799215 15 H 2.752836 4.653094 4.436090 3.040396 2.464825 16 H 3.482618 5.259668 4.312542 2.413646 3.698184 11 12 13 14 15 11 H 0.000000 12 H 2.867993 0.000000 13 H 5.259668 3.698184 0.000000 14 H 4.653094 2.464825 1.824701 0.000000 15 H 3.634213 3.799215 4.471956 3.690300 0.000000 16 H 4.162799 4.889540 4.516939 4.471956 1.824701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9745757 2.6681880 1.9865276 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 221.5360692653 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.681074051 A.U. after 10 cycles Convg = 0.2757D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D+01 2.22D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.15D-03 1.70D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-05 9.14D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-07 5.86D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-10 3.82D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-15 1.14D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000355113 -0.000028634 0.000146709 2 6 -0.000542503 0.000024329 0.000042291 3 6 0.000865516 0.002024315 -0.000156323 4 6 0.000865516 -0.002024315 -0.000156323 5 6 -0.000542503 -0.000024329 0.000042291 6 6 -0.000355114 0.000028634 0.000146709 7 1 -0.000026567 -0.000001766 0.000016959 8 1 -0.000119559 -0.000143117 0.000170595 9 1 -0.000119559 0.000143117 0.000170594 10 1 -0.000040641 -0.000004200 0.000007022 11 1 -0.000026567 0.000001766 0.000016959 12 1 -0.000040641 0.000004200 0.000007022 13 1 0.000059228 0.000182463 -0.000019988 14 1 0.000159640 0.000331498 -0.000207266 15 1 0.000159640 -0.000331498 -0.000207266 16 1 0.000059228 -0.000182463 -0.000019988 ------------------------------------------------------------------- Cartesian Forces: Max 0.002024315 RMS 0.000482989 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 = 0.29116 NET REACTION COORDINATE UP TO THIS POINT = 9.60521 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.150092 0.790831 0.222623 2 6 0 -0.059035 1.396309 -0.449426 3 6 0 -1.098625 1.882286 0.193437 4 6 0 -1.098625 -1.882286 0.193437 5 6 0 -0.059035 -1.396309 -0.449426 6 6 0 1.150092 -0.790831 0.222623 7 1 0 2.049541 1.143915 -0.269016 8 1 0 -0.053973 1.393160 -1.525612 9 1 0 -0.053973 -1.393160 -1.525612 10 1 0 1.190850 -1.133078 1.249413 11 1 0 2.049541 -1.143915 -0.269016 12 1 0 1.190850 1.133078 1.249413 13 1 0 -1.948712 2.283515 -0.324657 14 1 0 -1.147606 1.891203 1.267167 15 1 0 -1.147606 -1.891203 1.267167 16 1 0 -1.948712 -2.283515 -0.324657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510047 0.000000 3 C 2.499771 1.315368 0.000000 4 C 3.493298 3.499030 3.764572 0.000000 5 C 2.587899 2.792619 3.499030 1.315368 0.000000 6 C 1.581661 2.587899 3.493298 2.499771 1.510047 7 H 1.084152 2.131277 3.266497 4.391208 3.306264 8 H 2.206557 1.076202 2.070186 3.843822 2.989873 9 H 3.045638 2.989873 3.843822 2.070186 1.076202 10 H 2.181143 3.293337 3.930548 2.630227 2.125455 11 H 2.189511 3.306264 4.391208 3.266497 2.131277 12 H 1.083094 2.125455 2.630227 3.930548 3.293337 13 H 3.482845 2.091311 1.073338 4.283103 4.138545 14 H 2.753418 2.092033 1.074885 3.923585 3.865154 15 H 3.682905 3.865154 3.923585 1.074885 2.092033 16 H 4.399285 4.138545 4.283103 1.073338 2.091311 6 7 8 9 10 6 C 0.000000 7 H 2.189511 0.000000 8 H 3.045638 2.462910 0.000000 9 H 2.206557 3.527116 2.786320 0.000000 10 H 1.083094 2.868393 3.953761 3.052538 0.000000 11 H 1.084152 2.287830 3.527116 2.462910 1.744447 12 H 2.181143 1.744447 3.052538 3.953761 2.266157 13 H 4.399285 4.157861 2.413517 4.307002 4.899761 14 H 3.682905 3.624920 3.040344 4.447773 3.822952 15 H 2.753418 4.668356 4.447773 3.040344 2.458341 16 H 3.482845 5.266536 4.307002 2.413517 3.695680 11 12 13 14 15 11 H 0.000000 12 H 2.868393 0.000000 13 H 5.266536 3.695680 0.000000 14 H 4.668356 2.458341 1.824715 0.000000 15 H 3.624920 3.822952 4.539157 3.782406 0.000000 16 H 4.157861 4.899761 4.567030 4.539157 1.824715 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0134643 2.6322912 1.9726310 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 221.3276222228 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.681386369 A.U. after 10 cycles Convg = 0.2657D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-03 1.69D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-05 9.18D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-07 5.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 3.78D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-15 1.21D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000334265 -0.000023787 0.000128186 2 6 -0.000516164 0.000080437 0.000069851 3 6 0.000816995 0.001824216 -0.000163242 4 6 0.000816995 -0.001824216 -0.000163242 5 6 -0.000516164 -0.000080437 0.000069851 6 6 -0.000334265 0.000023787 0.000128186 7 1 -0.000025342 -0.000002309 0.000013845 8 1 -0.000110136 -0.000114037 0.000162119 9 1 -0.000110136 0.000114037 0.000162119 10 1 -0.000035424 -0.000003215 0.000006158 11 1 -0.000025342 0.000002309 0.000013845 12 1 -0.000035424 0.000003215 0.000006158 13 1 0.000057042 0.000168681 -0.000019685 14 1 0.000147293 0.000287903 -0.000197232 15 1 0.000147293 -0.000287903 -0.000197232 16 1 0.000057042 -0.000168681 -0.000019685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824216 RMS 0.000440527 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 = 0.29116 NET REACTION COORDINATE UP TO THIS POINT = 9.89637 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.145724 0.790511 0.224168 2 6 0 -0.062487 1.396082 -0.449429 3 6 0 -1.091143 1.906733 0.191954 4 6 0 -1.091143 -1.906733 0.191954 5 6 0 -0.062487 -1.396082 -0.449429 6 6 0 1.145724 -0.790511 0.224168 7 1 0 2.045475 1.143675 -0.267093 8 1 0 -0.065215 1.374134 -1.525370 9 1 0 -0.065215 -1.374134 -1.525370 10 1 0 1.185571 -1.133567 1.250723 11 1 0 2.045475 -1.143675 -0.267093 12 1 0 1.185571 1.133567 1.250723 13 1 0 -1.939923 2.309225 -0.327306 14 1 0 -1.131773 1.936318 1.265631 15 1 0 -1.131773 -1.936318 1.265631 16 1 0 -1.939923 -2.309225 -0.327306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510041 0.000000 3 C 2.500113 1.315398 0.000000 4 C 3.504246 3.518251 3.813466 0.000000 5 C 2.587411 2.792163 3.518251 1.315398 0.000000 6 C 1.581022 2.587411 3.504246 2.500113 1.510041 7 H 1.084258 2.130836 3.260576 4.399328 3.305619 8 H 2.206326 1.076168 2.070119 3.842632 2.971827 9 H 3.035284 2.971827 3.842632 2.070119 1.076168 10 H 2.181165 3.293522 3.943075 2.627204 2.125342 11 H 2.189056 3.305619 4.399328 3.260576 2.130836 12 H 1.083093 2.125342 2.627204 3.943075 3.293522 13 H 3.483078 2.091294 1.073340 4.331785 4.155596 14 H 2.753999 2.092046 1.074852 3.990423 3.897395 15 H 3.702328 3.897395 3.990423 1.074852 2.092046 16 H 4.408368 4.155596 4.331785 1.073340 2.091294 6 7 8 9 10 6 C 0.000000 7 H 2.189056 0.000000 8 H 3.035284 2.468074 0.000000 9 H 2.206326 3.518187 2.748269 0.000000 10 H 1.083093 2.868629 3.944582 3.054346 0.000000 11 H 1.084258 2.287350 3.518187 2.468074 1.744506 12 H 2.181165 1.744506 3.054346 3.944582 2.267134 13 H 4.408368 4.152774 2.413355 4.303141 4.910367 14 H 3.702328 3.615581 3.040276 4.459409 3.846362 15 H 2.753999 4.683002 4.459409 3.040276 2.452491 16 H 3.483078 5.273476 4.303141 2.413355 3.693381 11 12 13 14 15 11 H 0.000000 12 H 2.868629 0.000000 13 H 5.273476 3.693381 0.000000 14 H 4.683002 2.452491 1.824723 0.000000 15 H 3.615581 3.846362 4.605995 3.872636 0.000000 16 H 4.152774 4.910367 4.618450 4.605995 1.824723 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0545813 2.5962823 1.9583312 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 221.1135231191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.681667599 A.U. after 10 cycles Convg = 0.2545D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D+01 2.19D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-03 1.68D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-05 9.19D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-07 5.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-10 3.73D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.97D-15 1.22D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000312975 -0.000019071 0.000111390 2 6 -0.000487358 0.000128926 0.000090806 3 6 0.000766087 0.001628452 -0.000166486 4 6 0.000766087 -0.001628452 -0.000166486 5 6 -0.000487358 -0.000128926 0.000090806 6 6 -0.000312975 0.000019071 0.000111390 7 1 -0.000023941 -0.000002718 0.000011302 8 1 -0.000100553 -0.000088156 0.000151680 9 1 -0.000100553 0.000088156 0.000151680 10 1 -0.000030835 -0.000002265 0.000005397 11 1 -0.000023941 0.000002718 0.000011302 12 1 -0.000030835 0.000002265 0.000005397 13 1 0.000054819 0.000154347 -0.000019219 14 1 0.000134756 0.000247074 -0.000184869 15 1 0.000134756 -0.000247074 -0.000184869 16 1 0.000054819 -0.000154347 -0.000019219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001628452 RMS 0.000399100 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 = 0.29116 NET REACTION COORDINATE UP TO THIS POINT = 10.18753 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.141175 0.790213 0.225648 2 6 0 -0.065993 1.396429 -0.449242 3 6 0 -1.083465 1.931241 0.190360 4 6 0 -1.083465 -1.931241 0.190360 5 6 0 -0.065993 -1.396429 -0.449242 6 6 0 1.141175 -0.790213 0.225648 7 1 0 2.041237 1.143332 -0.265310 8 1 0 -0.076511 1.356747 -1.524589 9 1 0 -0.076511 -1.356747 -1.524589 10 1 0 1.180377 -1.133979 1.251990 11 1 0 2.041237 -1.143332 -0.265310 12 1 0 1.180377 1.133979 1.251990 13 1 0 -1.930737 2.335562 -0.329947 14 1 0 -1.115735 1.980450 1.263569 15 1 0 -1.115735 -1.980450 1.263569 16 1 0 -1.930737 -2.335562 -0.329947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510043 0.000000 3 C 2.500443 1.315433 0.000000 4 C 3.515194 3.538040 3.862482 0.000000 5 C 2.587303 2.792859 3.538040 1.315433 0.000000 6 C 1.580427 2.587303 3.515194 2.500443 1.510043 7 H 1.084363 2.130331 3.254566 4.407312 3.305244 8 H 2.206139 1.076130 2.070036 3.842639 2.955751 9 H 3.025810 2.955751 3.842639 2.070036 1.076130 10 H 2.181153 3.294024 3.955706 2.624436 2.125208 11 H 2.188549 3.305244 4.407312 3.254566 2.130331 12 H 1.083093 2.125208 2.624436 3.955706 3.294024 13 H 3.483308 2.091284 1.073343 4.381118 4.173638 14 H 2.754558 2.092070 1.074821 4.056371 3.929248 15 H 3.721223 3.929248 4.056371 1.074821 2.092070 16 H 4.417669 4.173638 4.381118 1.073343 2.091284 6 7 8 9 10 6 C 0.000000 7 H 2.188549 0.000000 8 H 3.025810 2.473093 0.000000 9 H 2.206139 3.510133 2.713494 0.000000 10 H 1.083093 2.868697 3.936098 3.055942 0.000000 11 H 1.084363 2.286664 3.510133 2.473093 1.744524 12 H 2.181153 1.744524 3.055942 3.936098 2.267957 13 H 4.417669 4.147550 2.413172 4.300984 4.921307 14 H 3.721223 3.606204 3.040200 4.471095 3.869358 15 H 2.754558 4.697015 4.471095 3.040200 2.447198 16 H 3.483308 5.280479 4.300984 2.413172 3.691254 11 12 13 14 15 11 H 0.000000 12 H 2.868697 0.000000 13 H 5.280479 3.691254 0.000000 14 H 4.697015 2.447198 1.824726 0.000000 15 H 3.606204 3.869358 4.672416 3.960899 0.000000 16 H 4.147550 4.921307 4.671123 4.672416 1.824726 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0979390 2.5602242 1.9436724 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 220.8937213816 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.681918836 A.U. after 10 cycles Convg = 0.2431D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D+01 2.17D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-01 1.23D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-03 1.67D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-05 9.23D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-07 6.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-10 3.68D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-15 1.22D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290557 -0.000014670 0.000096504 2 6 -0.000457543 0.000167010 0.000105744 3 6 0.000713629 0.001437166 -0.000166616 4 6 0.000713629 -0.001437166 -0.000166616 5 6 -0.000457543 -0.000167009 0.000105744 6 6 -0.000290557 0.000014670 0.000096504 7 1 -0.000022373 -0.000002980 0.000009227 8 1 -0.000091229 -0.000065970 0.000140746 9 1 -0.000091229 0.000065970 0.000140746 10 1 -0.000026769 -0.000001426 0.000004715 11 1 -0.000022373 0.000002980 0.000009227 12 1 -0.000026769 0.000001426 0.000004715 13 1 0.000052396 0.000139346 -0.000018549 14 1 0.000122446 0.000209452 -0.000171771 15 1 0.000122446 -0.000209452 -0.000171771 16 1 0.000052396 -0.000139346 -0.000018549 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437166 RMS 0.000358791 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 = 0.29114 NET REACTION COORDINATE UP TO THIS POINT = 10.47866 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136446 0.789938 0.227070 2 6 0 -0.069550 1.397322 -0.448888 3 6 0 -1.075592 1.955776 0.188668 4 6 0 -1.075592 -1.955776 0.188668 5 6 0 -0.069550 -1.397322 -0.448888 6 6 0 1.136446 -0.789938 0.227070 7 1 0 2.036835 1.142892 -0.263635 8 1 0 -0.087860 1.340899 -1.523342 9 1 0 -0.087860 -1.340899 -1.523342 10 1 0 1.175231 -1.134315 1.253224 11 1 0 2.036835 -1.142892 -0.263635 12 1 0 1.175231 1.134315 1.253224 13 1 0 -1.921165 2.362440 -0.332582 14 1 0 -1.099490 2.023603 1.261052 15 1 0 -1.099490 -2.023603 1.261052 16 1 0 -1.921165 -2.362440 -0.332582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510053 0.000000 3 C 2.500753 1.315474 0.000000 4 C 3.526121 3.558352 3.911553 0.000000 5 C 2.587556 2.794644 3.558352 1.315474 0.000000 6 C 1.579875 2.587556 3.526121 2.500753 1.510053 7 H 1.084467 2.129768 3.248471 4.415148 3.305127 8 H 2.205997 1.076090 2.069944 3.843782 2.941537 9 H 3.017172 2.941537 3.843782 2.069944 1.076090 10 H 2.181111 3.294822 3.968394 2.621886 2.125051 11 H 2.187995 3.305127 4.415148 3.248471 2.129768 12 H 1.083094 2.125051 2.621886 3.968394 3.294822 13 H 3.483526 2.091281 1.073345 4.430991 4.192590 14 H 2.755079 2.092104 1.074792 4.121412 3.960732 15 H 3.739591 3.960732 4.121412 1.074792 2.092104 16 H 4.427152 4.192590 4.430991 1.073345 2.091281 6 7 8 9 10 6 C 0.000000 7 H 2.187995 0.000000 8 H 3.017172 2.477983 0.000000 9 H 2.205997 3.502915 2.681797 0.000000 10 H 1.083094 2.868605 3.928283 3.057352 0.000000 11 H 1.084467 2.285784 3.502915 2.477983 1.744504 12 H 2.181111 1.744504 3.057352 3.928283 2.268629 13 H 4.427152 4.142199 2.412977 4.300422 4.932519 14 H 3.739591 3.596784 3.040120 4.482869 3.891897 15 H 2.755079 4.710403 4.482869 3.040120 2.442387 16 H 3.483526 5.287520 4.300422 2.412977 3.689274 11 12 13 14 15 11 H 0.000000 12 H 2.868605 0.000000 13 H 5.287520 3.689274 0.000000 14 H 4.710403 2.442387 1.824727 0.000000 15 H 3.596784 3.891897 4.738374 4.047206 0.000000 16 H 4.142199 4.932519 4.724879 4.738374 1.824727 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.1435301 2.5242301 1.9287232 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 220.6689568088 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.682141233 A.U. after 10 cycles Convg = 0.2322D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D+01 2.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-03 1.66D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-05 9.32D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-07 5.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-10 3.62D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-15 1.20D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000266659 -0.000010704 0.000083469 2 6 -0.000427808 0.000193935 0.000115591 3 6 0.000660381 0.001250944 -0.000164216 4 6 0.000660381 -0.001250944 -0.000164216 5 6 -0.000427808 -0.000193935 0.000115591 6 6 -0.000266659 0.000010704 0.000083469 7 1 -0.000020658 -0.000003101 0.000007517 8 1 -0.000082406 -0.000047431 0.000130386 9 1 -0.000082406 0.000047431 0.000130386 10 1 -0.000023116 -0.000000736 0.000004089 11 1 -0.000020658 0.000003101 0.000007517 12 1 -0.000023116 0.000000736 0.000004089 13 1 0.000049651 0.000123789 -0.000017684 14 1 0.000110615 0.000175112 -0.000159152 15 1 0.000110615 -0.000175112 -0.000159152 16 1 0.000049651 -0.000123789 -0.000017684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001250944 RMS 0.000319735 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 = 0.29116 NET REACTION COORDINATE UP TO THIS POINT = 10.76983 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.131539 0.789683 0.228445 2 6 0 -0.073160 1.398704 -0.448390 3 6 0 -1.067521 1.980309 0.186887 4 6 0 -1.067521 -1.980309 0.186887 5 6 0 -0.073160 -1.398704 -0.448390 6 6 0 1.131539 -0.789683 0.228445 7 1 0 2.032277 1.142365 -0.262044 8 1 0 -0.099289 1.326426 -1.521690 9 1 0 -0.099289 -1.326426 -1.521690 10 1 0 1.170108 -1.134582 1.254436 11 1 0 2.032277 -1.142365 -0.262044 12 1 0 1.170108 1.134582 1.254436 13 1 0 -1.911223 2.389758 -0.335218 14 1 0 -1.083013 2.065837 1.258133 15 1 0 -1.083013 -2.065837 1.258133 16 1 0 -1.911223 -2.389758 -0.335218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510070 0.000000 3 C 2.501036 1.315521 0.000000 4 C 3.537011 3.579114 3.960618 0.000000 5 C 2.588135 2.797408 3.579114 1.315521 0.000000 6 C 1.579366 2.588135 3.537011 2.501036 1.510070 7 H 1.084571 2.129155 3.242289 4.422825 3.305241 8 H 2.205901 1.076048 2.069848 3.845933 2.928991 9 H 3.009290 2.928991 3.845933 2.069848 1.076048 10 H 2.181041 3.295887 3.981104 2.619523 2.124875 11 H 2.187400 3.305241 4.422825 3.242289 2.129155 12 H 1.083098 2.124875 2.619523 3.981104 3.295887 13 H 3.483727 2.091285 1.073347 4.481284 4.212330 14 H 2.755551 2.092149 1.074767 4.185583 3.991875 15 H 3.757458 3.991875 4.185583 1.074767 2.092149 16 H 4.436773 4.212330 4.481284 1.073347 2.091285 6 7 8 9 10 6 C 0.000000 7 H 2.187400 0.000000 8 H 3.009290 2.482773 0.000000 9 H 2.205901 3.496457 2.652852 0.000000 10 H 1.083098 2.868368 3.921072 3.058602 0.000000 11 H 1.084571 2.284730 3.496457 2.482773 1.744451 12 H 2.181041 1.744451 3.058602 3.921072 2.269164 13 H 4.436773 4.136730 2.412777 4.301260 4.943943 14 H 3.757458 3.587307 3.040042 4.494727 3.913981 15 H 2.755551 4.723190 4.494727 3.040042 2.437991 16 H 3.483727 5.294567 4.301260 2.412777 3.687420 11 12 13 14 15 11 H 0.000000 12 H 2.868368 0.000000 13 H 5.294567 3.687420 0.000000 14 H 4.723190 2.437991 1.824726 0.000000 15 H 3.587307 3.913981 4.803855 4.131674 0.000000 16 H 4.136730 4.943943 4.779515 4.803855 1.824726 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.1913559 2.4884234 1.9135577 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 220.4403512721 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.682336010 A.U. after 10 cycles Convg = 0.2226D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.14D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-01 1.21D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-03 1.64D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-05 9.37D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-07 5.95D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-10 3.57D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-12 2.11D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-15 1.19D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000241219 -0.000007218 0.000072063 2 6 -0.000398952 0.000210604 0.000121428 3 6 0.000607053 0.001070330 -0.000159855 4 6 0.000607053 -0.001070330 -0.000159855 5 6 -0.000398952 -0.000210604 0.000121428 6 6 -0.000241219 0.000007218 0.000072063 7 1 -0.000018817 -0.000003098 0.000006083 8 1 -0.000074182 -0.000032104 0.000121276 9 1 -0.000074182 0.000032104 0.000121276 10 1 -0.000019774 -0.000000196 0.000003498 11 1 -0.000018817 0.000003098 0.000006083 12 1 -0.000019774 0.000000196 0.000003498 13 1 0.000046515 0.000107907 -0.000016666 14 1 0.000099376 0.000143821 -0.000147827 15 1 0.000099376 -0.000143821 -0.000147827 16 1 0.000046515 -0.000107907 -0.000016666 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070330 RMS 0.000282099 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 = 0.29117 NET REACTION COORDINATE UP TO THIS POINT = 11.06099 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.126462 0.789448 0.229785 2 6 0 -0.076829 1.400512 -0.447760 3 6 0 -1.059251 2.004805 0.185018 4 6 0 -1.059251 -2.004805 0.185018 5 6 0 -0.076829 -1.400512 -0.447760 6 6 0 1.126462 -0.789448 0.229785 7 1 0 2.027569 1.141760 -0.260522 8 1 0 -0.110834 1.313146 -1.519674 9 1 0 -0.110834 -1.313146 -1.519674 10 1 0 1.164989 -1.134790 1.255634 11 1 0 2.027569 -1.141760 -0.260522 12 1 0 1.164989 1.134790 1.255634 13 1 0 -1.900935 2.417405 -0.337866 14 1 0 -1.066272 2.107221 1.254849 15 1 0 -1.066272 -2.107221 1.254849 16 1 0 -1.900935 -2.417405 -0.337866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510092 0.000000 3 C 2.501288 1.315572 0.000000 4 C 3.547844 3.600242 4.009610 0.000000 5 C 2.588996 2.801024 3.600242 1.315572 0.000000 6 C 1.578896 2.588996 3.547844 2.501288 1.510092 7 H 1.084673 2.128497 3.236017 4.430331 3.305555 8 H 2.205849 1.076006 2.069749 3.848931 2.917893 9 H 3.002068 2.917893 3.848931 2.069749 1.076006 10 H 2.180950 3.297184 3.993810 2.617325 2.124682 11 H 2.186768 3.305555 4.430331 3.236017 2.128497 12 H 1.083103 2.124682 2.617325 3.993810 3.297184 13 H 3.483907 2.091294 1.073349 4.531863 4.232721 14 H 2.755970 2.092203 1.074745 4.248923 4.022694 15 H 3.774855 4.022694 4.248923 1.074745 2.092203 16 H 4.446490 4.232721 4.531863 1.073349 2.091294 6 7 8 9 10 6 C 0.000000 7 H 2.186768 0.000000 8 H 3.002068 2.487490 0.000000 9 H 2.205849 3.490673 2.626293 0.000000 10 H 1.083103 2.868004 3.914390 3.059718 0.000000 11 H 1.084673 2.283519 3.490673 2.487490 1.744368 12 H 2.180950 1.744368 3.059718 3.914390 2.269579 13 H 4.446490 4.131150 2.412575 4.303272 4.955525 14 H 3.774855 3.577753 3.039966 4.506634 3.935628 15 H 2.755970 4.735407 4.506634 3.039966 2.433958 16 H 3.483907 5.301583 4.303272 2.412575 3.685680 11 12 13 14 15 11 H 0.000000 12 H 2.868004 0.000000 13 H 5.301583 3.685680 0.000000 14 H 4.735407 2.433958 1.824724 0.000000 15 H 3.577753 3.935628 4.868844 4.214442 0.000000 16 H 4.131150 4.955525 4.834810 4.868844 1.824724 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.2414139 2.4529331 1.8982509 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 220.2092349937 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.682504312 A.U. after 10 cycles Convg = 0.2145D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.85D-05 9.39D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 5.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-10 3.50D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-12 2.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.66D-15 1.17D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214382 -0.000004209 0.000061989 2 6 -0.000371123 0.000218627 0.000124125 3 6 0.000553887 0.000895924 -0.000153908 4 6 0.000553887 -0.000895924 -0.000153908 5 6 -0.000371123 -0.000218627 0.000124125 6 6 -0.000214382 0.000004209 0.000061989 7 1 -0.000016869 -0.000002993 0.000004858 8 1 -0.000066504 -0.000019428 0.000113551 9 1 -0.000066504 0.000019428 0.000113551 10 1 -0.000016668 0.000000210 0.000002931 11 1 -0.000016869 0.000002993 0.000004858 12 1 -0.000016668 -0.000000210 0.000002931 13 1 0.000042969 0.000091968 -0.000015543 14 1 0.000088690 0.000115235 -0.000138003 15 1 0.000088690 -0.000115235 -0.000138003 16 1 0.000042969 -0.000091968 -0.000015543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895924 RMS 0.000246048 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 = 0.29112 NET REACTION COORDINATE UP TO THIS POINT = 11.35211 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.121227 0.789231 0.231099 2 6 0 -0.080565 1.402682 -0.447010 3 6 0 -1.050781 2.029233 0.183062 4 6 0 -1.050781 -2.029233 0.183062 5 6 0 -0.080565 -1.402682 -0.447010 6 6 0 1.121227 -0.789231 0.231099 7 1 0 2.022716 1.141086 -0.259057 8 1 0 -0.122534 1.300885 -1.517324 9 1 0 -0.122534 -1.300885 -1.517324 10 1 0 1.159866 -1.134948 1.256824 11 1 0 2.022716 -1.141086 -0.259057 12 1 0 1.159866 1.134948 1.256824 13 1 0 -1.890325 2.445276 -0.340537 14 1 0 -1.049239 2.147827 1.251224 15 1 0 -1.049239 -2.147827 1.251224 16 1 0 -1.890325 -2.445276 -0.340537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510119 0.000000 3 C 2.501507 1.315628 0.000000 4 C 3.558604 3.621650 4.058466 0.000000 5 C 2.590100 2.805364 3.621650 1.315628 0.000000 6 C 1.578461 2.590100 3.558604 2.501507 1.510119 7 H 1.084775 2.127803 3.229653 4.437654 3.306035 8 H 2.205837 1.075963 2.069649 3.852615 2.908025 9 H 2.995415 2.908025 3.852615 2.069649 1.075963 10 H 2.180841 3.298680 4.006491 2.615277 2.124477 11 H 2.186105 3.306035 4.437654 3.229653 2.127803 12 H 1.083109 2.124477 2.615277 4.006491 3.298680 13 H 3.484064 2.091309 1.073351 4.582600 4.253628 14 H 2.756332 2.092265 1.074727 4.311473 4.053202 15 H 3.791819 4.053202 4.311473 1.074727 2.092265 16 H 4.456260 4.253628 4.582600 1.073351 2.091309 6 7 8 9 10 6 C 0.000000 7 H 2.186105 0.000000 8 H 2.995415 2.492162 0.000000 9 H 2.205837 3.485478 2.601771 0.000000 10 H 1.083109 2.867531 3.908163 3.060717 0.000000 11 H 1.084775 2.282172 3.485478 2.492162 1.744260 12 H 2.180841 1.744260 3.060717 3.908163 2.269896 13 H 4.456260 4.125462 2.412373 4.306233 4.967217 14 H 3.791819 3.568107 3.039894 4.518546 3.956866 15 H 2.756332 4.747084 4.518546 3.039894 2.430247 16 H 3.484064 5.308533 4.306233 2.412373 3.684046 11 12 13 14 15 11 H 0.000000 12 H 2.867531 0.000000 13 H 5.308533 3.684046 0.000000 14 H 4.747084 2.430247 1.824721 0.000000 15 H 3.568107 3.956866 4.933328 4.295654 0.000000 16 H 4.125462 4.967217 4.890553 4.933328 1.824721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.2937043 2.4178754 1.8828704 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 219.9768928319 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.682647222 A.U. after 10 cycles Convg = 0.2077D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D+01 2.10D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.16D-01 1.19D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-03 1.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-05 9.38D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-07 5.80D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-10 3.44D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 2.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-15 1.15D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186387 -0.000001637 0.000052953 2 6 -0.000344234 0.000219853 0.000124366 3 6 0.000500961 0.000728121 -0.000146641 4 6 0.000500961 -0.000728121 -0.000146641 5 6 -0.000344234 -0.000219853 0.000124366 6 6 -0.000186387 0.000001637 0.000052953 7 1 -0.000014830 -0.000002807 0.000003797 8 1 -0.000059265 -0.000008837 0.000107107 9 1 -0.000059265 0.000008837 0.000107107 10 1 -0.000013745 0.000000510 0.000002377 11 1 -0.000014830 0.000002807 0.000003797 12 1 -0.000013745 -0.000000510 0.000002377 13 1 0.000039041 0.000076201 -0.000014352 14 1 0.000078459 0.000088970 -0.000129608 15 1 0.000078459 -0.000088970 -0.000129608 16 1 0.000039041 -0.000076201 -0.000014352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728121 RMS 0.000211776 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 = 0.29118 NET REACTION COORDINATE UP TO THIS POINT = 11.64329 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.115840 0.789030 0.232397 2 6 0 -0.084376 1.405159 -0.446147 3 6 0 -1.042107 2.053580 0.181017 4 6 0 -1.042107 -2.053580 0.181017 5 6 0 -0.084376 -1.405159 -0.446147 6 6 0 1.115840 -0.789030 0.232397 7 1 0 2.017719 1.140352 -0.257643 8 1 0 -0.134433 1.289483 -1.514658 9 1 0 -0.134433 -1.289483 -1.514658 10 1 0 1.154730 -1.135066 1.258013 11 1 0 2.017719 -1.140352 -0.257643 12 1 0 1.154730 1.135066 1.258013 13 1 0 -1.879409 2.473298 -0.343243 14 1 0 -1.031875 2.187744 1.247273 15 1 0 -1.031875 -2.187744 1.247273 16 1 0 -1.879409 -2.473298 -0.343243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510151 0.000000 3 C 2.501692 1.315688 0.000000 4 C 3.569286 3.643276 4.107161 0.000000 5 C 2.591409 2.810317 3.643276 1.315688 0.000000 6 C 1.578059 2.591409 3.569286 2.501692 1.510151 7 H 1.084875 2.127078 3.223189 4.444790 3.306654 8 H 2.205864 1.075919 2.069548 3.856845 2.899192 9 H 2.989247 2.899192 3.856845 2.069548 1.075919 10 H 2.180721 3.300347 4.019139 2.613366 2.124264 11 H 2.185415 3.306654 4.444790 3.223189 2.127078 12 H 1.083117 2.124264 2.613366 4.019139 3.300347 13 H 3.484198 2.091328 1.073353 4.633417 4.274946 14 H 2.756638 2.092335 1.074711 4.373310 4.083427 15 H 3.808390 4.083427 4.373310 1.074711 2.092335 16 H 4.466056 4.274946 4.633417 1.073353 2.091328 6 7 8 9 10 6 C 0.000000 7 H 2.185415 0.000000 8 H 2.989247 2.496815 0.000000 9 H 2.205864 3.480796 2.578966 0.000000 10 H 1.083117 2.866965 3.902318 3.061616 0.000000 11 H 1.084875 2.280704 3.480796 2.496815 1.744131 12 H 2.180721 1.744131 3.061616 3.902318 2.270132 13 H 4.466056 4.119670 2.412171 4.309951 4.978987 14 H 3.808390 3.558346 3.039825 4.530427 3.977742 15 H 2.756638 4.758258 4.530427 3.039825 2.426827 16 H 3.484198 5.315393 4.309951 2.412171 3.682511 11 12 13 14 15 11 H 0.000000 12 H 2.866965 0.000000 13 H 5.315393 3.682511 0.000000 14 H 4.758258 2.426827 1.824717 0.000000 15 H 3.558346 3.977742 4.997336 4.375488 0.000000 16 H 4.119670 4.978987 4.946597 4.997336 1.824717 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.3482696 2.3833238 1.8674633 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 219.7442681404 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.682765839 A.U. after 10 cycles Convg = 0.2022D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D+01 2.08D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-01 1.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-05 9.35D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 5.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-10 3.38D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-15 1.13D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157463 0.000000558 0.000044703 2 6 -0.000318335 0.000216137 0.000122776 3 6 0.000448464 0.000566817 -0.000138329 4 6 0.000448464 -0.000566817 -0.000138329 5 6 -0.000318335 -0.000216137 0.000122776 6 6 -0.000157463 -0.000000558 0.000044703 7 1 -0.000012714 -0.000002558 0.000002867 8 1 -0.000052369 0.000000186 0.000101851 9 1 -0.000052369 -0.000000186 0.000101851 10 1 -0.000010968 0.000000732 0.000001830 11 1 -0.000012715 0.000002558 0.000002867 12 1 -0.000010968 -0.000000732 0.000001830 13 1 0.000034786 0.000060755 -0.000013124 14 1 0.000068599 0.000064622 -0.000122575 15 1 0.000068599 -0.000064622 -0.000122575 16 1 0.000034786 -0.000060755 -0.000013124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566817 RMS 0.000179566 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 = 0.29112 NET REACTION COORDINATE UP TO THIS POINT = 11.93440 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.110309 0.788844 0.233686 2 6 0 -0.088269 1.407894 -0.445175 3 6 0 -1.033230 2.077819 0.178881 4 6 0 -1.033230 -2.077819 0.178881 5 6 0 -0.088269 -1.407894 -0.445175 6 6 0 1.110309 -0.788844 0.233686 7 1 0 2.012584 1.139564 -0.256276 8 1 0 -0.146561 1.278815 -1.511686 9 1 0 -0.146561 -1.278815 -1.511686 10 1 0 1.149580 -1.135151 1.259205 11 1 0 2.012584 -1.139564 -0.256276 12 1 0 1.149580 1.135151 1.259205 13 1 0 -1.868206 2.501390 -0.345991 14 1 0 -1.014160 2.227017 1.243002 15 1 0 -1.014160 -2.227017 1.243002 16 1 0 -1.868206 -2.501390 -0.345991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510187 0.000000 3 C 2.501844 1.315750 0.000000 4 C 3.579877 3.665051 4.155638 0.000000 5 C 2.592894 2.815789 3.665051 1.315750 0.000000 6 C 1.577687 2.592894 3.579877 2.501844 1.510187 7 H 1.084973 2.126327 3.216624 4.451730 3.307387 8 H 2.205928 1.075875 2.069447 3.861501 2.891237 9 H 2.983498 2.891237 3.861501 2.069447 1.075875 10 H 2.180593 3.302160 4.031742 2.611586 2.124045 11 H 2.184701 3.307387 4.451730 3.216624 2.126327 12 H 1.083125 2.124045 2.611586 4.031742 3.302160 13 H 3.484307 2.091350 1.073354 4.684211 4.296571 14 H 2.756889 2.092410 1.074699 4.434449 4.113369 15 H 3.824593 4.113369 4.434449 1.074699 2.092410 16 H 4.475848 4.296571 4.684211 1.073354 2.091350 6 7 8 9 10 6 C 0.000000 7 H 2.184701 0.000000 8 H 2.983498 2.501469 0.000000 9 H 2.205928 3.476567 2.557630 0.000000 10 H 1.083125 2.866319 3.896800 3.062427 0.000000 11 H 1.084973 2.279128 3.476567 2.501469 1.743983 12 H 2.180593 1.743983 3.062427 3.896800 2.270303 13 H 4.475848 4.113775 2.411970 4.314262 4.990804 14 H 3.824593 3.548460 3.039758 4.542235 3.998276 15 H 2.756889 4.768950 4.542235 3.039758 2.423676 16 H 3.484307 5.322135 4.314262 2.411970 3.681073 11 12 13 14 15 11 H 0.000000 12 H 2.866319 0.000000 13 H 5.322135 3.681073 0.000000 14 H 4.768950 2.423676 1.824713 0.000000 15 H 3.548460 3.998276 5.060843 4.454035 0.000000 16 H 4.113775 4.990804 5.002780 5.060843 1.824713 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4051201 2.3493598 1.8520784 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 219.5123182238 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.682861080 A.U. after 10 cycles Convg = 0.1974D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D+01 2.06D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-01 1.17D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-05 9.29D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-10 3.31D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-15 1.11D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127811 0.000002420 0.000037025 2 6 -0.000292844 0.000208571 0.000119541 3 6 0.000395963 0.000412222 -0.000128963 4 6 0.000395963 -0.000412222 -0.000128963 5 6 -0.000292844 -0.000208571 0.000119541 6 6 -0.000127811 -0.000002420 0.000037025 7 1 -0.000010531 -0.000002259 0.000002047 8 1 -0.000045665 0.000007962 0.000097385 9 1 -0.000045665 -0.000007962 0.000097385 10 1 -0.000008314 0.000000896 0.000001289 11 1 -0.000010531 0.000002259 0.000002047 12 1 -0.000008314 -0.000000896 0.000001289 13 1 0.000030246 0.000045750 -0.000011862 14 1 0.000058956 0.000041953 -0.000116463 15 1 0.000058956 -0.000041953 -0.000116463 16 1 0.000030246 -0.000045750 -0.000011862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412222 RMS 0.000149775 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 = 0.29118 NET REACTION COORDINATE UP TO THIS POINT = 12.22559 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104640 0.788671 0.234972 2 6 0 -0.092251 1.410851 -0.444096 3 6 0 -1.024146 2.101945 0.176650 4 6 0 -1.024146 -2.101945 0.176650 5 6 0 -0.092251 -1.410851 -0.444096 6 6 0 1.104640 -0.788671 0.234972 7 1 0 2.007309 1.138728 -0.254952 8 1 0 -0.158950 1.268772 -1.508415 9 1 0 -0.158950 -1.268772 -1.508415 10 1 0 1.144412 -1.135210 1.260403 11 1 0 2.007309 -1.138728 -0.254952 12 1 0 1.144412 1.135210 1.260403 13 1 0 -1.856728 2.529507 -0.348791 14 1 0 -0.996063 2.265717 1.238416 15 1 0 -0.996063 -2.265717 1.238416 16 1 0 -1.856728 -2.529507 -0.348791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510229 0.000000 3 C 2.501964 1.315813 0.000000 4 C 3.590375 3.686935 4.203890 0.000000 5 C 2.594529 2.821703 3.686935 1.315813 0.000000 6 C 1.577342 2.594529 3.590375 2.501964 1.510229 7 H 1.085070 2.125554 3.209951 4.458471 3.308214 8 H 2.206027 1.075830 2.069344 3.866489 2.884025 9 H 2.978108 2.884025 3.866489 2.069344 1.075830 10 H 2.180461 3.304100 4.044297 2.609931 2.123824 11 H 2.183965 3.308214 4.458471 3.209951 2.125554 12 H 1.083134 2.123824 2.609931 4.044297 3.304100 13 H 3.484393 2.091376 1.073355 4.734937 4.318436 14 H 2.757085 2.092490 1.074689 4.494953 4.143051 15 H 3.840460 4.143051 4.494953 1.074689 2.092490 16 H 4.485620 4.318436 4.734937 1.073355 2.091376 6 7 8 9 10 6 C 0.000000 7 H 2.183965 0.000000 8 H 2.978108 2.506144 0.000000 9 H 2.206027 3.472737 2.537543 0.000000 10 H 1.083134 2.865604 3.891559 3.063159 0.000000 11 H 1.085070 2.277456 3.472737 2.506144 1.743819 12 H 2.180461 1.743819 3.063159 3.891559 2.270420 13 H 4.485620 4.107780 2.411769 4.319039 5.002649 14 H 3.840460 3.538431 3.039693 4.553948 4.018509 15 H 2.757085 4.779187 4.553948 3.039693 2.420777 16 H 3.484393 5.328746 4.319039 2.411769 3.679729 11 12 13 14 15 11 H 0.000000 12 H 2.865604 0.000000 13 H 5.328746 3.679729 0.000000 14 H 4.779187 2.420777 1.824707 0.000000 15 H 3.538431 4.018509 5.123880 4.531434 0.000000 16 H 4.107780 5.002649 5.059014 5.123880 1.824707 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4643211 2.3160176 1.8367421 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 219.2815790823 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.682933879 A.U. after 10 cycles Convg = 0.1934D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D+01 2.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.88D-01 1.16D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-05 9.22D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-07 5.78D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-10 3.25D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-15 1.08D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097565 0.000004011 0.000029769 2 6 -0.000267892 0.000198413 0.000115070 3 6 0.000343649 0.000263845 -0.000118750 4 6 0.000343649 -0.000263845 -0.000118749 5 6 -0.000267892 -0.000198413 0.000115070 6 6 -0.000097564 -0.000004011 0.000029769 7 1 -0.000008287 -0.000001921 0.000001320 8 1 -0.000039096 0.000014827 0.000093675 9 1 -0.000039096 -0.000014827 0.000093675 10 1 -0.000005762 0.000001021 0.000000747 11 1 -0.000008287 0.000001921 0.000001320 12 1 -0.000005762 -0.000001021 0.000000747 13 1 0.000025478 0.000031221 -0.000010581 14 1 0.000049476 0.000020655 -0.000111250 15 1 0.000049476 -0.000020655 -0.000111250 16 1 0.000025478 -0.000031221 -0.000010581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343649 RMS 0.000123191 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 = 0.29102 NET REACTION COORDINATE UP TO THIS POINT = 12.51661 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098843 0.788511 0.236260 2 6 0 -0.096324 1.413995 -0.442914 3 6 0 -1.014860 2.125927 0.174322 4 6 0 -1.014860 -2.125927 0.174322 5 6 0 -0.096324 -1.413995 -0.442914 6 6 0 1.098843 -0.788511 0.236260 7 1 0 2.001901 1.137849 -0.253669 8 1 0 -0.171619 1.259275 -1.504847 9 1 0 -0.171619 -1.259275 -1.504847 10 1 0 1.139227 -1.135247 1.261611 11 1 0 2.001901 -1.137849 -0.253669 12 1 0 1.139227 1.135247 1.261611 13 1 0 -1.844994 2.557582 -0.351647 14 1 0 -0.977576 2.303854 1.233516 15 1 0 -0.977576 -2.303854 1.233516 16 1 0 -1.844994 -2.557582 -0.351647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510275 0.000000 3 C 2.502051 1.315878 0.000000 4 C 3.600767 3.708873 4.251854 0.000000 5 C 2.596292 2.827990 3.708873 1.315878 0.000000 6 C 1.577021 2.596292 3.600767 2.502051 1.510275 7 H 1.085164 2.124763 3.203173 4.465003 3.309119 8 H 2.206161 1.075784 2.069239 3.871725 2.877454 9 H 2.973038 2.877454 3.871725 2.069239 1.075784 10 H 2.180325 3.306150 4.056790 2.608397 2.123603 11 H 2.183210 3.309119 4.465003 3.203173 2.124763 12 H 1.083144 2.123603 2.608397 4.056790 3.306150 13 H 3.484454 2.091403 1.073355 4.785501 4.340461 14 H 2.757227 2.092575 1.074681 4.554804 4.172460 15 H 3.856002 4.172460 4.554804 1.074681 2.092575 16 H 4.495347 4.340461 4.785501 1.073355 2.091403 6 7 8 9 10 6 C 0.000000 7 H 2.183210 0.000000 8 H 2.973038 2.510852 0.000000 9 H 2.206161 3.469270 2.518549 0.000000 10 H 1.083144 2.864829 3.886559 3.063819 0.000000 11 H 1.085164 2.275698 3.469270 2.510852 1.743642 12 H 2.180325 1.743642 3.063819 3.886559 2.270494 13 H 4.495347 4.101688 2.411567 4.324170 5.014495 14 H 3.856002 3.528253 3.039629 4.565532 4.038448 15 H 2.757227 4.788979 4.565532 3.039629 2.418117 16 H 3.484454 5.335204 4.324170 2.411567 3.678480 11 12 13 14 15 11 H 0.000000 12 H 2.864829 0.000000 13 H 5.335204 3.678480 0.000000 14 H 4.788979 2.418117 1.824700 0.000000 15 H 3.528253 4.038448 5.186397 4.607708 0.000000 16 H 4.101688 5.014495 5.115163 5.186397 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): 5.5258754 2.2833593 1.8214929 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 219.0527687734 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.682985007 A.U. after 10 cycles Convg = 0.1904D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D+01 2.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-01 1.15D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-05 9.13D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 5.86D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-10 3.29D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-15 1.05D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066836 0.000005351 0.000022797 2 6 -0.000242819 0.000186042 0.000109289 3 6 0.000290956 0.000121851 -0.000107541 4 6 0.000290956 -0.000121851 -0.000107541 5 6 -0.000242819 -0.000186042 0.000109290 6 6 -0.000066836 -0.000005351 0.000022797 7 1 -0.000005987 -0.000001551 0.000000676 8 1 -0.000032538 0.000020910 0.000090349 9 1 -0.000032538 -0.000020910 0.000090349 10 1 -0.000003303 0.000001116 0.000000205 11 1 -0.000005987 0.000001551 0.000000676 12 1 -0.000003303 -0.000001116 0.000000205 13 1 0.000020498 0.000017226 -0.000009267 14 1 0.000040029 0.000000629 -0.000106507 15 1 0.000040029 -0.000000629 -0.000106507 16 1 0.000020498 -0.000017226 -0.000009267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290956 RMS 0.000101049 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 = 0.29107 NET REACTION COORDINATE UP TO THIS POINT = 12.80768 # 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 1.092918 0.788361 0.237555 2 6 0 -0.100496 1.417300 -0.441628 3 6 0 -1.005365 2.149772 0.171893 4 6 0 -1.005365 -2.149772 0.171893 5 6 0 -0.100496 -1.417300 -0.441628 6 6 0 1.092918 -0.788361 0.237555 7 1 0 1.996357 1.136931 -0.252426 8 1 0 -0.184597 1.250245 -1.500981 9 1 0 -0.184598 -1.250244 -1.500981 10 1 0 1.134024 -1.135266 1.262831 11 1 0 1.996357 -1.136931 -0.252426 12 1 0 1.134023 1.135266 1.262831 13 1 0 -1.833008 2.585595 -0.354565 14 1 0 -0.958670 2.341493 1.228297 15 1 0 -0.958670 -2.341494 1.228297 16 1 0 -1.833008 -2.585595 -0.354565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510328 0.000000 3 C 2.502107 1.315944 0.000000 4 C 3.611056 3.730844 4.299543 0.000000 5 C 2.598167 2.834601 3.730844 1.315944 0.000000 6 C 1.576723 2.598167 3.611057 2.502107 1.510328 7 H 1.085257 2.123958 3.196283 4.471330 3.310089 8 H 2.206329 1.075737 2.069134 3.877148 2.871428 9 H 2.968243 2.871428 3.877148 2.069134 1.075737 10 H 2.180189 3.308295 4.069226 2.606981 2.123384 11 H 2.182437 3.310088 4.471330 3.196283 2.123958 12 H 1.083154 2.123384 2.606981 4.069226 3.308294 13 H 3.484494 2.091432 1.073356 4.835892 4.362608 14 H 2.757318 2.092664 1.074675 4.614069 4.201624 15 H 3.871250 4.201624 4.614069 1.074675 2.092664 16 H 4.505023 4.362608 4.835892 1.073356 2.091432 6 7 8 9 10 6 C 0.000000 7 H 2.182437 0.000000 8 H 2.968243 2.515609 0.000000 9 H 2.206329 3.466130 2.500489 0.000000 10 H 1.083154 2.864000 3.881762 3.064414 0.000000 11 H 1.085257 2.273861 3.466130 2.515609 1.743452 12 H 2.180189 1.743452 3.064414 3.881762 2.270532 13 H 4.505023 4.095497 2.411366 4.329572 5.026336 14 H 3.871250 3.517911 3.039567 4.576978 4.058130 15 H 2.757318 4.798349 4.576978 3.039567 2.415687 16 H 3.484494 5.341504 4.329572 2.411366 3.677322 11 12 13 14 15 11 H 0.000000 12 H 2.864001 0.000000 13 H 5.341504 3.677322 0.000000 14 H 4.798350 2.415687 1.824693 0.000000 15 H 3.517911 4.058129 5.248440 4.682987 0.000000 16 H 4.095497 5.026336 5.171190 5.248440 1.824693 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5898784 2.2513869 1.8063406 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8260954669 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.683015253 A.U. after 10 cycles Convg = 0.1882D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D+01 1.99D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.78D-03 1.54D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-05 9.23D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-07 5.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.97D-10 3.33D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.97D-15 1.03D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035684 0.000006499 0.000016031 2 6 -0.000218057 0.000172483 0.000102599 3 6 0.000238313 -0.000014582 -0.000095590 4 6 0.000238314 0.000014582 -0.000095588 5 6 -0.000218059 -0.000172483 0.000102600 6 6 -0.000035683 -0.000006499 0.000016028 7 1 -0.000003634 -0.000001156 0.000000103 8 1 -0.000025989 0.000026475 0.000087561 9 1 -0.000025990 -0.000026476 0.000087563 10 1 -0.000000919 0.000001194 -0.000000343 11 1 -0.000003634 0.000001156 0.000000103 12 1 -0.000000920 -0.000001194 -0.000000343 13 1 0.000015360 0.000003741 -0.000007940 14 1 0.000030612 -0.000018411 -0.000102422 15 1 0.000030613 0.000018412 -0.000102424 16 1 0.000015359 -0.000003741 -0.000007939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238314 RMS 0.000085801 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 = 0.29117 NET REACTION COORDINATE UP TO THIS POINT = 13.09885 # 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 1.086684 0.787897 0.241021 2 6 0 -0.103217 1.421011 -0.440585 3 6 0 -0.996988 2.170822 0.168250 4 6 0 -0.996270 -2.171315 0.170960 5 6 0 -0.105477 -1.419780 -0.440157 6 6 0 1.088270 -0.788577 0.236444 7 1 0 1.992043 1.137959 -0.244544 8 1 0 -0.192657 1.244729 -1.497913 9 1 0 -0.200515 -1.240254 -1.496512 10 1 0 1.134454 -1.138491 1.260510 11 1 0 1.990446 -1.134186 -0.258141 12 1 0 1.124203 1.132051 1.267378 13 1 0 -1.820998 2.611389 -0.359968 14 1 0 -0.944221 2.372946 1.222358 15 1 0 -0.938285 -2.376857 1.224220 16 1 0 -1.823010 -2.609975 -0.354550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510392 0.000000 3 C 2.501892 1.315949 0.000000 4 C 3.619467 3.751845 4.342138 0.000000 5 C 2.599824 2.840792 3.749316 1.315972 0.000000 6 C 1.576481 2.600056 3.620910 2.502311 1.510377 7 H 1.085354 2.123362 3.189281 4.478164 3.313591 8 H 2.206649 1.075647 2.068984 3.885909 2.868111 9 H 2.964675 2.864748 3.878304 2.068953 1.075709 10 H 2.180048 3.313096 4.085050 2.606497 2.123398 11 H 2.181823 3.308435 4.475450 3.190648 2.123108 12 H 1.083170 2.123016 2.605106 4.075630 3.307511 13 H 3.484383 2.091475 1.073362 4.882246 4.381754 14 H 2.756806 2.092570 1.074609 4.664597 4.225189 15 H 3.883664 4.229978 4.669036 1.074694 2.092777 16 H 4.512931 4.383370 4.879718 1.073351 2.091366 6 7 8 9 10 6 C 0.000000 7 H 2.181672 0.000000 8 H 2.963630 2.520962 0.000000 9 H 2.206381 3.468520 2.484996 0.000000 10 H 1.083183 2.860572 3.879415 3.064909 0.000000 11 H 1.085349 2.272186 3.458643 2.518953 1.743285 12 H 2.180121 1.743299 3.064906 3.875796 2.270575 13 H 4.514345 4.089450 2.411259 4.330456 5.042047 14 H 3.885650 3.506942 3.039342 4.582638 4.080752 15 H 2.757764 4.806040 4.591498 3.039500 2.414770 16 H 3.484582 5.349181 4.338672 2.410955 3.676992 11 12 13 14 15 11 H 0.000000 12 H 2.865905 0.000000 13 H 5.344792 3.675718 0.000000 14 H 4.806675 2.412514 1.824651 0.000000 15 H 3.509857 4.070399 5.307676 4.749807 0.000000 16 H 4.090195 5.031845 5.221367 5.299850 1.824718 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6496908 2.2232640 1.7928346 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6260054229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.683026069 A.U. after 10 cycles Convg = 0.1775D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D+01 1.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-01 1.12D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-03 1.53D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-05 9.44D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-07 6.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-10 3.37D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-15 1.00D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019346 0.000001641 0.000057275 2 6 -0.000118220 0.000129849 0.000073646 3 6 0.000129457 -0.000098074 -0.000099284 4 6 0.000181799 0.000111731 -0.000036173 5 6 -0.000198911 -0.000129267 0.000081237 6 6 0.000017720 -0.000012834 -0.000035138 7 1 -0.000006381 -0.000001064 0.000015147 8 1 -0.000007654 0.000021657 0.000042421 9 1 -0.000023933 -0.000029330 0.000103383 10 1 0.000009365 0.000000235 -0.000017799 11 1 -0.000010437 0.000007608 -0.000007267 12 1 -0.000008655 -0.000008303 -0.000001364 13 1 0.000016921 -0.000008933 -0.000008745 14 1 0.000010538 -0.000023084 -0.000053702 15 1 0.000025138 0.000033632 -0.000113803 16 1 0.000002599 0.000004534 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198911 RMS 0.000067974 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.086996 0.787920 0.240958 2 6 0 -0.103018 1.420822 -0.440623 3 6 0 -0.997478 2.169378 0.168372 4 6 0 -0.996695 -2.169956 0.171015 5 6 0 -0.105321 -1.419540 -0.440160 6 6 0 1.088579 -0.788562 0.236368 7 1 0 1.992318 1.138013 -0.244615 8 1 0 -0.192046 1.245260 -1.498052 9 1 0 -0.200071 -1.240611 -1.496511 10 1 0 1.134805 -1.138475 1.260415 11 1 0 1.990681 -1.134202 -0.258288 12 1 0 1.124490 1.132063 1.267309 13 1 0 -1.821638 2.609658 -0.359814 14 1 0 -0.945162 2.370696 1.222588 15 1 0 -0.939031 -2.374817 1.224271 16 1 0 -1.823621 -2.608318 -0.354440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510382 0.000000 3 C 2.501745 1.315777 0.000000 4 C 3.618796 3.750525 4.339334 0.000000 5 C 2.599696 2.840363 3.747878 1.315754 0.000000 6 C 1.576489 2.599922 3.620175 2.502177 1.510371 7 H 1.085336 2.123401 3.189538 4.477678 3.313518 8 H 2.206641 1.075595 2.068740 3.885478 2.868416 9 H 2.964840 2.864881 3.877592 2.068558 1.075578 10 H 2.180040 3.312964 4.084248 2.606537 2.123409 11 H 2.181844 3.308318 4.474905 3.190846 2.123138 12 H 1.083160 2.123014 2.605078 4.074876 3.307350 13 H 3.484223 2.091295 1.073344 4.879243 4.380255 14 H 2.756527 2.092304 1.074540 4.661113 4.223263 15 H 3.882601 4.228198 4.665624 1.074542 2.092357 16 H 4.512275 4.381994 4.876702 1.073346 2.091196 6 7 8 9 10 6 C 0.000000 7 H 2.181692 0.000000 8 H 2.963889 2.520724 0.000000 9 H 2.206317 3.468669 2.485884 0.000000 10 H 1.083166 2.860566 3.879672 3.064794 0.000000 11 H 1.085329 2.272257 3.458778 2.518712 1.743273 12 H 2.180121 1.743294 3.064849 3.875918 2.270572 13 H 4.513612 4.089654 2.410962 4.329680 5.041249 14 H 3.884539 3.507275 3.039024 4.581506 4.079457 15 H 2.757419 4.805248 4.590641 3.038937 2.414672 16 H 3.484463 5.348687 4.338196 2.410573 3.677021 11 12 13 14 15 11 H 0.000000 12 H 2.865953 0.000000 13 H 5.344209 3.675662 0.000000 14 H 4.805879 2.412399 1.824640 0.000000 15 H 3.510031 4.069174 5.304084 4.745517 0.000000 16 H 4.090374 5.031091 5.217979 5.296158 1.824651 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6465913 2.2251583 1.7937918 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6490619556 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.683026085 A.U. after 8 cycles Convg = 0.2789D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D+01 1.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-01 1.12D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-03 1.53D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-05 9.42D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-07 5.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.86D-10 3.37D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-15 1.00D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021860 -0.000007187 0.000048210 2 6 0.000018850 0.000016885 -0.000002980 3 6 0.000002121 0.000014437 -0.000030194 4 6 0.000016993 -0.000024817 0.000024896 5 6 -0.000028097 0.000008546 0.000006647 6 6 0.000010861 -0.000006632 -0.000046012 7 1 0.000000902 0.000003124 0.000011907 8 1 0.000005800 0.000003499 -0.000000572 9 1 -0.000007890 0.000004214 0.000002142 10 1 0.000008521 -0.000005484 -0.000005957 11 1 -0.000001909 0.000003411 -0.000011673 12 1 -0.000009302 -0.000005606 0.000005953 13 1 0.000002843 0.000003141 -0.000004858 14 1 -0.000003651 -0.000000948 -0.000002312 15 1 0.000006673 -0.000005764 0.000000424 16 1 -0.000000855 -0.000000821 0.000004380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048210 RMS 0.000014594 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000031 Magnitude of corrector gradient = 0.0001013953 Magnitude of analytic gradient = 0.0001011122 Magnitude of difference = 0.0000032839 Angle between gradients (degrees)= 1.8514 Pt 46 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087433 0.788107 0.239677 2 6 0 -0.103679 1.420453 -0.440498 3 6 0 -0.997232 2.169606 0.169082 4 6 0 -0.996920 -2.169827 0.170219 5 6 0 -0.104645 -1.419928 -0.440294 6 6 0 1.088106 -0.788386 0.237743 7 1 0 1.991853 1.136924 -0.248493 8 1 0 -0.194345 1.243878 -1.497617 9 1 0 -0.197708 -1.241970 -1.496964 10 1 0 1.131771 -1.136636 1.262472 11 1 0 1.991168 -1.135321 -0.254260 12 1 0 1.127410 1.133926 1.265376 13 1 0 -1.822171 2.609344 -0.358358 14 1 0 -0.943384 2.371990 1.223013 15 1 0 -0.940832 -2.373670 1.223766 16 1 0 -1.823016 -2.608754 -0.356055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510380 0.000000 3 C 2.501870 1.315772 0.000000 4 C 3.619216 3.749796 4.339434 0.000000 5 C 2.599775 2.840381 3.748707 1.315762 0.000000 6 C 1.576495 2.599871 3.619816 2.502053 1.510376 7 H 1.085338 2.123325 3.189896 4.476906 3.312036 8 H 2.206553 1.075593 2.068692 3.883193 2.867375 9 H 2.964578 2.865913 3.879922 2.068612 1.075583 10 H 2.180071 3.311366 4.081592 2.606113 2.123298 11 H 2.181808 3.309841 4.475746 3.190463 2.123215 12 H 1.083165 2.123130 2.605494 4.077614 3.308995 13 H 3.484300 2.091273 1.073353 4.878618 4.380826 14 H 2.756783 2.092318 1.074537 4.662547 4.224774 15 H 3.883185 4.226815 4.664429 1.074550 2.092350 16 H 4.512679 4.381525 4.877542 1.073339 2.091220 6 7 8 9 10 6 C 0.000000 7 H 2.181743 0.000000 8 H 2.964161 2.520162 0.000000 9 H 2.206414 3.465832 2.485850 0.000000 10 H 1.083169 2.862137 3.878598 3.064816 0.000000 11 H 1.085335 2.272253 3.461646 2.519299 1.743284 12 H 2.180106 1.743293 3.064842 3.877028 2.270569 13 H 4.513271 4.089850 2.410856 4.332196 5.038376 14 H 3.884030 3.508039 3.039000 4.584213 4.076553 15 H 2.757164 4.805461 4.588008 3.038971 2.414008 16 H 3.484389 5.347420 4.335724 2.410684 3.676619 11 12 13 14 15 11 H 0.000000 12 H 2.864412 0.000000 13 H 5.345550 3.676057 0.000000 14 H 4.805743 2.413045 1.824647 0.000000 15 H 3.509229 4.072173 5.301915 4.745661 0.000000 16 H 4.090155 5.034055 5.218099 5.298587 1.824650 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6467048 2.2250874 1.7937543 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6481854179 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.683025394 A.U. after 8 cycles Convg = 0.8026D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D+01 1.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-01 1.12D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-03 1.53D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-05 9.43D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-07 6.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.86D-10 3.37D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-15 1.00D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010103 -0.000002705 0.000021706 2 6 0.000004915 0.000009419 -0.000001676 3 6 0.000002126 0.000018151 -0.000020983 4 6 0.000017525 -0.000019553 0.000015650 5 6 -0.000014985 0.000000691 0.000005468 6 6 0.000003426 -0.000003269 -0.000017584 7 1 -0.000002245 0.000000041 0.000006458 8 1 0.000002058 0.000001661 0.000002967 9 1 -0.000003924 0.000002053 0.000001730 10 1 0.000003155 -0.000001160 -0.000005672 11 1 -0.000003432 0.000002719 -0.000003457 12 1 -0.000004251 -0.000003386 -0.000000185 13 1 0.000006366 -0.000000089 0.000000863 14 1 -0.000000539 0.000001583 0.000001362 15 1 0.000003528 -0.000002688 -0.000006156 16 1 -0.000003620 -0.000003468 -0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021706 RMS 0.000008304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000050 Magnitude of corrector gradient = 0.0000577133 Magnitude of analytic gradient = 0.0000575296 Magnitude of difference = 0.0000090991 Angle between gradients (degrees)= 9.0553 Pt 46 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087667 0.788192 0.239082 2 6 0 -0.103952 1.420277 -0.440442 3 6 0 -0.997186 2.169554 0.169441 4 6 0 -0.997061 -2.169642 0.169891 5 6 0 -0.104333 -1.420069 -0.440362 6 6 0 1.087933 -0.788301 0.238317 7 1 0 1.991672 1.136443 -0.250248 8 1 0 -0.195301 1.243343 -1.497438 9 1 0 -0.196631 -1.242589 -1.497179 10 1 0 1.130483 -1.135815 1.263338 11 1 0 1.991401 -1.135808 -0.252529 12 1 0 1.128758 1.134745 1.264487 13 1 0 -1.822489 2.609024 -0.357641 14 1 0 -0.942705 2.372312 1.223269 15 1 0 -0.941694 -2.372978 1.223568 16 1 0 -1.822820 -2.608793 -0.356730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510377 0.000000 3 C 2.501923 1.315766 0.000000 4 C 3.619345 3.749356 4.339196 0.000000 5 C 2.599793 2.840346 3.748925 1.315763 0.000000 6 C 1.576493 2.599831 3.619581 2.501996 1.510375 7 H 1.085333 2.123293 3.190098 4.476521 3.311364 8 H 2.206507 1.075588 2.068664 3.882174 2.866959 9 H 2.964472 2.866380 3.880880 2.068632 1.075584 10 H 2.180077 3.310635 4.080325 2.605929 2.123244 11 H 2.181786 3.310496 4.476061 3.190322 2.123249 12 H 1.083163 2.123178 2.605684 4.078752 3.309697 13 H 3.484324 2.091255 1.073348 4.878040 4.380924 14 H 2.756895 2.092323 1.074539 4.662822 4.225244 15 H 3.883363 4.226053 4.663567 1.074545 2.092336 16 H 4.512807 4.381200 4.877614 1.073341 2.091233 6 7 8 9 10 6 C 0.000000 7 H 2.181761 0.000000 8 H 2.964307 2.519874 0.000000 9 H 2.206452 3.464577 2.485932 0.000000 10 H 1.083164 2.862821 3.878142 3.064815 0.000000 11 H 1.085332 2.272252 3.462922 2.519532 1.743282 12 H 2.180091 1.743286 3.064825 3.877521 2.270561 13 H 4.513041 4.089970 2.410801 4.333230 5.037007 14 H 3.883696 3.508446 3.038985 4.585300 4.075128 15 H 2.757046 4.805497 4.586802 3.038974 2.413725 16 H 3.484358 5.346819 4.334626 2.410732 3.676450 11 12 13 14 15 11 H 0.000000 12 H 2.863721 0.000000 13 H 5.346080 3.676229 0.000000 14 H 4.805607 2.413344 1.824646 0.000000 15 H 3.508917 4.073396 5.300601 4.745290 0.000000 16 H 4.090088 5.035298 5.217817 5.299283 1.824646 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6463837 2.2252450 1.7938312 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6495655419 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.683025251 A.U. after 7 cycles Convg = 0.7632D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D+01 1.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-01 1.12D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-03 1.53D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-05 9.42D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-07 6.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.86D-10 3.37D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-15 1.00D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007640 -0.000001190 0.000009138 2 6 -0.000000083 0.000005321 0.000000038 3 6 0.000005887 0.000020116 -0.000009447 4 6 0.000012817 -0.000020409 0.000006228 5 6 -0.000007984 -0.000001372 0.000003136 6 6 -0.000002314 -0.000001124 -0.000006414 7 1 -0.000000685 0.000000220 0.000002332 8 1 0.000000200 0.000000173 0.000000885 9 1 -0.000002194 0.000001334 0.000000163 10 1 0.000001040 -0.000000680 -0.000001594 11 1 -0.000001085 0.000000848 -0.000001616 12 1 -0.000001883 -0.000001128 0.000000542 13 1 0.000002887 0.000001327 0.000000073 14 1 0.000000639 0.000002386 0.000000601 15 1 0.000002227 -0.000002667 -0.000003119 16 1 -0.000001830 -0.000003155 -0.000000947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020409 RMS 0.000005632 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000010 Magnitude of corrector gradient = 0.0000392596 Magnitude of analytic gradient = 0.0000390210 Magnitude of difference = 0.0000018262 Angle between gradients (degrees)= 2.6506 Pt 46 Step number 4 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 = 0.24353 NET REACTION COORDINATE UP TO THIS POINT = 13.34238 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 4 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000361 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.602801 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy Rx Coord 1 0.00000 0.00000 2 -0.00111 0.29108 3 -0.00424 0.58216 4 -0.00887 0.87324 5 -0.01444 1.16431 6 -0.02049 1.45538 7 -0.02663 1.74645 8 -0.03263 2.03752 9 -0.03827 2.32859 10 -0.04341 2.61961 11 -0.04796 2.91054 12 -0.05189 3.20135 13 -0.05525 3.49208 14 -0.05814 3.78287 15 -0.06065 4.07381 16 -0.06285 4.36486 17 -0.06478 4.65596 18 -0.06647 4.94709 19 -0.06796 5.23824 20 -0.06927 5.52938 21 -0.07042 5.82052 22 -0.07144 6.11163 23 -0.07234 6.40273 24 -0.07315 6.69382 25 -0.07387 6.98491 26 -0.07453 7.27601 27 -0.07514 7.56712 28 -0.07570 7.85826 29 -0.07621 8.14941 30 -0.07670 8.44057 31 -0.07714 8.73173 32 -0.07755 9.02289 33 -0.07793 9.31405 34 -0.07827 9.60521 35 -0.07859 9.89637 36 -0.07887 10.18753 37 -0.07912 10.47866 38 -0.07934 10.76983 39 -0.07953 11.06099 40 -0.07970 11.35211 41 -0.07985 11.64329 42 -0.07996 11.93440 43 -0.08006 12.22559 44 -0.08013 12.51661 45 -0.08018 12.80768 46 -0.08021 13.09885 47 -0.08022 13.34238 -------------------------------------------------------------------------- Total number of points: 46 Total number of gradient calculations: 50 Total number of Hessian calculations: 50 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087667 0.788192 0.239082 2 6 0 -0.103952 1.420277 -0.440442 3 6 0 -0.997186 2.169554 0.169441 4 6 0 -0.997061 -2.169642 0.169891 5 6 0 -0.104333 -1.420069 -0.440362 6 6 0 1.087933 -0.788301 0.238317 7 1 0 1.991672 1.136443 -0.250248 8 1 0 -0.195301 1.243343 -1.497438 9 1 0 -0.196631 -1.242589 -1.497179 10 1 0 1.130483 -1.135815 1.263338 11 1 0 1.991401 -1.135808 -0.252529 12 1 0 1.128758 1.134745 1.264487 13 1 0 -1.822489 2.609024 -0.357641 14 1 0 -0.942705 2.372312 1.223269 15 1 0 -0.941694 -2.372978 1.223568 16 1 0 -1.822820 -2.608793 -0.356730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510377 0.000000 3 C 2.501923 1.315766 0.000000 4 C 3.619345 3.749356 4.339196 0.000000 5 C 2.599793 2.840346 3.748925 1.315763 0.000000 6 C 1.576493 2.599831 3.619581 2.501996 1.510375 7 H 1.085333 2.123293 3.190098 4.476521 3.311364 8 H 2.206507 1.075588 2.068664 3.882174 2.866959 9 H 2.964472 2.866380 3.880880 2.068632 1.075584 10 H 2.180077 3.310635 4.080325 2.605929 2.123244 11 H 2.181786 3.310496 4.476061 3.190322 2.123249 12 H 1.083163 2.123178 2.605684 4.078752 3.309697 13 H 3.484324 2.091255 1.073348 4.878040 4.380924 14 H 2.756895 2.092323 1.074539 4.662822 4.225244 15 H 3.883363 4.226053 4.663567 1.074545 2.092336 16 H 4.512807 4.381200 4.877614 1.073341 2.091233 6 7 8 9 10 6 C 0.000000 7 H 2.181761 0.000000 8 H 2.964307 2.519874 0.000000 9 H 2.206452 3.464577 2.485932 0.000000 10 H 1.083164 2.862821 3.878142 3.064815 0.000000 11 H 1.085332 2.272252 3.462922 2.519532 1.743282 12 H 2.180091 1.743286 3.064825 3.877521 2.270561 13 H 4.513041 4.089970 2.410801 4.333230 5.037007 14 H 3.883696 3.508446 3.038985 4.585300 4.075128 15 H 2.757046 4.805497 4.586802 3.038974 2.413725 16 H 3.484358 5.346819 4.334626 2.410732 3.676450 11 12 13 14 15 11 H 0.000000 12 H 2.863721 0.000000 13 H 5.346080 3.676229 0.000000 14 H 4.805607 2.413344 1.824646 0.000000 15 H 3.508917 4.073396 5.300601 4.745290 0.000000 16 H 4.090088 5.035298 5.217817 5.299283 1.824646 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6463837 2.2252450 1.7938312 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17053 -11.16994 -11.16891 -11.16853 -11.15425 Alpha occ. eigenvalues -- -11.15423 -1.09484 -1.04820 -0.97380 -0.86742 Alpha occ. eigenvalues -- -0.77443 -0.73383 -0.65968 -0.62211 -0.60855 Alpha occ. eigenvalues -- -0.58572 -0.56073 -0.52203 -0.49428 -0.48275 Alpha occ. eigenvalues -- -0.45682 -0.35932 -0.35716 Alpha virt. eigenvalues -- 0.18073 0.20812 0.27381 0.27746 0.30869 Alpha virt. eigenvalues -- 0.31413 0.33355 0.33518 0.35619 0.38016 Alpha virt. eigenvalues -- 0.41239 0.43378 0.45788 0.46631 0.58420 Alpha virt. eigenvalues -- 0.58884 0.63455 0.84346 0.92994 0.94778 Alpha virt. eigenvalues -- 0.95184 0.97843 1.01086 1.01923 1.08068 Alpha virt. eigenvalues -- 1.08242 1.08944 1.10382 1.12357 1.13138 Alpha virt. eigenvalues -- 1.17511 1.20603 1.27051 1.31014 1.32944 Alpha virt. eigenvalues -- 1.34757 1.35942 1.37636 1.40321 1.41670 Alpha virt. eigenvalues -- 1.42743 1.46249 1.59595 1.69119 1.69362 Alpha virt. eigenvalues -- 1.76542 1.92035 1.96119 2.14989 2.23755 Alpha virt. eigenvalues -- 2.65459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449516 0.272977 -0.080434 0.001351 -0.065317 0.219764 2 C 0.272977 5.264919 0.549218 0.000061 -0.015188 -0.065304 3 C -0.080434 0.549218 5.188359 -0.000242 0.000065 0.001348 4 C 0.001351 0.000061 -0.000242 5.188373 0.549215 -0.080420 5 C -0.065317 -0.015188 0.000065 0.549215 5.264882 0.272967 6 C 0.219764 -0.065304 0.001348 -0.080420 0.272967 5.449547 7 H 0.386935 -0.050372 0.001035 -0.000034 0.002743 -0.045231 8 H -0.040185 0.399266 -0.040898 -0.000010 0.000221 0.000004 9 H 0.000000 0.000227 -0.000010 -0.040904 0.399271 -0.040191 10 H -0.038785 0.002644 -0.000007 0.001154 -0.051263 0.394187 11 H -0.045233 0.002738 -0.000034 0.001037 -0.050374 0.386947 12 H 0.394194 -0.051278 0.001155 -0.000007 0.002641 -0.038791 13 H 0.002690 -0.051121 0.395921 0.000005 0.000013 -0.000067 14 H -0.001794 -0.055167 0.400201 -0.000006 0.000024 0.000012 15 H 0.000012 0.000024 -0.000006 0.400198 -0.055166 -0.001793 16 H -0.000067 0.000013 0.000005 0.395926 -0.051123 0.002690 7 8 9 10 11 12 1 C 0.386935 -0.040185 0.000000 -0.038785 -0.045233 0.394194 2 C -0.050372 0.399266 0.000227 0.002644 0.002738 -0.051278 3 C 0.001035 -0.040898 -0.000010 -0.000007 -0.000034 0.001155 4 C -0.000034 -0.000010 -0.040904 0.001154 0.001037 -0.000007 5 C 0.002743 0.000221 0.399271 -0.051263 -0.050374 0.002641 6 C -0.045231 0.000004 -0.040191 0.394187 0.386947 -0.038791 7 H 0.508842 -0.000629 0.000061 0.001906 -0.003615 -0.024108 8 H -0.000629 0.460046 0.001097 -0.000007 0.000061 0.002230 9 H 0.000061 0.001097 0.460049 0.002230 -0.000631 -0.000007 10 H 0.001906 -0.000007 0.002230 0.491305 -0.024109 -0.004437 11 H -0.003615 0.000061 -0.000631 -0.024109 0.508849 0.001910 12 H -0.024108 0.002230 -0.000007 -0.004437 0.001910 0.491322 13 H -0.000069 -0.002061 -0.000002 0.000001 0.000001 0.000068 14 H 0.000068 0.002321 0.000001 -0.000005 -0.000001 0.002467 15 H -0.000001 0.000001 0.002321 0.002466 0.000068 -0.000005 16 H 0.000001 -0.000002 -0.002061 0.000068 -0.000069 0.000001 13 14 15 16 1 C 0.002690 -0.001794 0.000012 -0.000067 2 C -0.051121 -0.055167 0.000024 0.000013 3 C 0.395921 0.400201 -0.000006 0.000005 4 C 0.000005 -0.000006 0.400198 0.395926 5 C 0.000013 0.000024 -0.055166 -0.051123 6 C -0.000067 0.000012 -0.001793 0.002690 7 H -0.000069 0.000068 -0.000001 0.000001 8 H -0.002061 0.002321 0.000001 -0.000002 9 H -0.000002 0.000001 0.002321 -0.002061 10 H 0.000001 -0.000005 0.002466 0.000068 11 H 0.000001 -0.000001 0.000068 -0.000069 12 H 0.000068 0.002467 -0.000005 0.000001 13 H 0.467960 -0.021775 0.000000 0.000000 14 H -0.021775 0.470776 0.000000 0.000000 15 H 0.000000 0.000000 0.470789 -0.021776 16 H 0.000000 0.000000 -0.021776 0.467957 Mulliken atomic charges: 1 1 C -0.455625 2 C -0.203657 3 C -0.415676 4 C -0.415698 5 C -0.203611 6 C -0.455668 7 H 0.222468 8 H 0.218543 9 H 0.218549 10 H 0.222653 11 H 0.222455 12 H 0.222645 13 H 0.208437 14 H 0.202879 15 H 0.202868 16 H 0.208439 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010512 2 C 0.014886 3 C -0.004361 4 C -0.004391 5 C 0.014938 6 C -0.010560 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.103184 2 C 0.011485 3 C -0.131550 4 C -0.131551 5 C 0.011499 6 C 0.103181 7 H -0.038944 8 H 0.018177 9 H 0.018170 10 H -0.029437 11 H -0.038919 12 H -0.029421 13 H 0.032167 14 H 0.034902 15 H 0.034893 16 H 0.032164 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.034819 2 C 0.029662 3 C -0.064481 4 C -0.064494 5 C 0.029669 6 C 0.034825 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): = 732.5488 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3601 Y= 0.0002 Z= -0.0539 Tot= 0.3641 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3545 YY= -41.5762 ZZ= -36.3873 XY= -0.0006 XZ= 0.3991 YZ= -0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4181 YY= -2.8036 ZZ= 2.3854 XY= -0.0006 XZ= 0.3991 YZ= -0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4640 YYY= -0.0011 ZZZ= -0.4776 XYY= -8.1363 XXY= 0.0006 XXZ= -2.1536 XZZ= -0.8080 YZZ= 0.0013 YYZ= 3.5522 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -255.5396 YYYY= -701.0895 ZZZZ= -92.9332 XXXY= 0.0106 XXXZ= -6.9334 YYYX= -0.0034 YYYZ= -0.0080 ZZZX= -6.4509 ZZZY= 0.0110 XXYY= -136.9920 XXZZ= -59.7656 YYZZ= -118.7455 XXYZ= 0.0065 YYXZ= -1.3648 ZZXY= -0.0058 N-N= 2.186495655419D+02 E-N=-9.755546835661D+02 KE= 2.312656157009D+02 Exact polarizability: 59.672 -0.003 56.826 -3.797 -0.011 52.008 Approx polarizability: 50.672 -0.002 41.210 -5.541 -0.010 48.705 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007640 -0.000001190 0.000009138 2 6 -0.000000083 0.000005321 0.000000038 3 6 0.000005887 0.000020116 -0.000009447 4 6 0.000012817 -0.000020409 0.000006228 5 6 -0.000007984 -0.000001372 0.000003136 6 6 -0.000002314 -0.000001124 -0.000006414 7 1 -0.000000685 0.000000220 0.000002332 8 1 0.000000200 0.000000173 0.000000885 9 1 -0.000002194 0.000001334 0.000000163 10 1 0.000001040 -0.000000680 -0.000001594 11 1 -0.000001085 0.000000848 -0.000001616 12 1 -0.000001883 -0.000001128 0.000000542 13 1 0.000002887 0.000001327 0.000000073 14 1 0.000000639 0.000002386 0.000000601 15 1 0.000002227 -0.000002667 -0.000003119 16 1 -0.000001830 -0.000003155 -0.000000947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020409 RMS 0.000005632 This type of calculation cannot be archived. THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 12 minutes 59.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 09 12:47:01 2011.