Entering Link 1 = C:\G09W\l1.exe PID= 4996. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 03-Dec-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\pm1510\Computational lab\Bearpark_Mod3\boat_ts_optfreq1 - Copy.chk ---------------------------------------------------------------------- # irc=(forward,maxpoints=100,calcall) rhf/3-21g scrf=check guess=tchec k geom=connectivity ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,38=1,40=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2/2; 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=100,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=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=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.17845 1.20625 -1.07038 C 0.4141 0.00002 -1.38971 C -0.17845 -1.20628 -1.07 C -0.17845 -1.20628 1.07 C 0.4141 0.00002 1.38971 C -0.17845 1.20625 1.07038 H 0.34044 2.12383 -1.2756 H 1.4756 0. -1.56811 H 1.4756 0. 1.56811 H -1.24975 1.28085 1.09628 H 0.34044 2.12383 1.2756 H -1.24975 1.28085 -1.09628 H 0.34021 -2.12391 -1.27559 H -1.24977 -1.28073 -1.09605 H -1.24977 -1.28073 1.09605 H 0.34021 -2.12391 1.27559 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 = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178446 1.206249 -1.070375 2 6 0 0.414104 0.000017 -1.389707 3 6 0 -0.178446 -1.206275 -1.069999 4 6 0 -0.178446 -1.206275 1.069999 5 6 0 0.414104 0.000017 1.389707 6 6 0 -0.178446 1.206249 1.070375 7 1 0 0.340439 2.123830 -1.275598 8 1 0 1.475605 0.000003 -1.568112 9 1 0 1.475605 0.000003 1.568112 10 1 0 -1.249752 1.280854 1.096281 11 1 0 0.340439 2.123830 1.275598 12 1 0 -1.249752 1.280854 -1.096281 13 1 0 0.340210 -2.123910 -1.275592 14 1 0 -1.249774 -1.280725 -1.096049 15 1 0 -1.249774 -1.280725 1.096049 16 1 0 0.340210 -2.123910 1.275592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381334 0.000000 3 C 2.412525 1.381474 0.000000 4 C 3.225132 2.802930 2.139999 0.000000 5 C 2.803233 2.779414 2.802930 1.381474 0.000000 6 C 2.140750 2.803233 3.225132 2.412525 1.381334 7 H 1.073924 2.128151 3.376553 4.106174 3.408791 8 H 2.106812 1.076388 2.106919 3.339255 3.142527 9 H 3.339541 3.142527 3.339255 2.106919 1.076388 10 H 2.418194 3.254089 3.467892 2.708173 2.120156 11 H 2.571923 3.408791 4.106174 3.376553 2.128151 12 H 1.074213 2.120156 2.708173 3.467892 3.254089 13 H 3.376548 2.128274 1.073930 2.571548 3.408863 14 H 2.708033 2.120148 1.074228 2.417654 3.253886 15 H 3.467878 3.253886 2.417654 1.074228 2.120148 16 H 4.106401 3.408863 2.571548 1.073930 2.128274 6 7 8 9 10 6 C 0.000000 7 H 2.571923 0.000000 8 H 3.339541 2.425862 0.000000 9 H 2.106812 3.726383 3.136224 0.000000 10 H 1.074213 2.977436 4.020838 3.048077 0.000000 11 H 1.073924 2.551196 3.726383 2.425862 1.808721 12 H 2.418194 1.808721 3.048077 4.020838 2.192562 13 H 4.106401 4.247739 2.426045 3.726497 4.443667 14 H 3.467878 3.761916 3.048081 4.020660 3.371646 15 H 2.708033 4.443476 4.020660 3.048081 2.561579 16 H 3.376548 4.954984 3.726497 2.426045 3.761987 11 12 13 14 15 11 H 0.000000 12 H 2.977436 0.000000 13 H 4.954984 3.761987 0.000000 14 H 4.443476 2.561579 1.808659 0.000000 15 H 3.761916 3.371646 2.977195 2.192097 0.000000 16 H 4.247739 4.443667 2.551185 2.977195 1.808659 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): 4.5353325 3.7581388 2.3802035 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8305275202 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\pm1510\Computational lab\Bearpark_Mod3\boat_ts_optfreq1 - Copy.chk B after Tr= 0.015705 -0.005941 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000570 Ang= 0.07 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=4687208. SCF Done: E(RHF) = -231.602802002 A.U. after 14 cycles Convg = 0.3782D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D+01 4.04D+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= 9.79D-03 2.40D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-05 2.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-07 1.41D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-09 1.00D-05. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.80D-12 5.90D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-14 3.96D-08. 1 vectors produced by pass 8 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-16 1.99D-09. Inverted reduced A of dimension 319 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 -- -11.16950 -11.16894 -11.16861 -11.16832 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03910 -0.94463 -0.87850 Alpha occ. eigenvalues -- -0.77583 -0.72506 -0.66474 -0.62741 -0.61204 Alpha occ. eigenvalues -- -0.56351 -0.54063 -0.52300 -0.50442 -0.48510 Alpha occ. eigenvalues -- -0.47672 -0.31332 -0.29215 Alpha virt. eigenvalues -- 0.14574 0.17058 0.26435 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31835 0.34064 0.35699 0.37646 0.38689 Alpha virt. eigenvalues -- 0.38930 0.42539 0.43030 0.48116 0.53558 Alpha virt. eigenvalues -- 0.59318 0.63301 0.84113 0.87171 0.96819 Alpha virt. eigenvalues -- 0.96903 0.98626 1.00484 1.01011 1.07035 Alpha virt. eigenvalues -- 1.08301 1.09460 1.12963 1.16196 1.18649 Alpha virt. eigenvalues -- 1.25688 1.25812 1.31750 1.32588 1.32657 Alpha virt. eigenvalues -- 1.36843 1.37300 1.37380 1.40840 1.41336 Alpha virt. eigenvalues -- 1.43866 1.46722 1.47407 1.61227 1.78582 Alpha virt. eigenvalues -- 1.84897 1.86642 1.97375 2.11121 2.63433 Alpha virt. eigenvalues -- 2.69600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342005 0.439432 -0.105890 -0.020032 -0.032947 0.080921 2 C 0.439432 5.282053 0.439038 -0.032993 -0.086027 -0.032947 3 C -0.105890 0.439038 5.342132 0.081406 -0.032993 -0.020032 4 C -0.020032 -0.032993 0.081406 5.342132 0.439038 -0.105890 5 C -0.032947 -0.086027 -0.032993 0.439038 5.282053 0.439432 6 C 0.080921 -0.032947 -0.020032 -0.105890 0.439432 5.342005 7 H 0.392458 -0.044242 0.003247 0.000121 0.000419 -0.009485 8 H -0.043395 0.407760 -0.043394 0.000471 -0.000298 0.000471 9 H 0.000471 -0.000298 0.000471 -0.043394 0.407760 -0.043395 10 H -0.016244 -0.000079 0.000331 0.000917 -0.054296 0.395243 11 H -0.009485 0.000419 0.000121 0.003247 -0.044242 0.392458 12 H 0.395243 -0.054296 0.000917 0.000331 -0.000079 -0.016244 13 H 0.003247 -0.044220 0.392445 -0.009518 0.000419 0.000121 14 H 0.000920 -0.054301 0.395222 -0.016291 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016291 0.395222 -0.054301 0.000920 16 H 0.000121 0.000419 -0.009518 0.392445 -0.044220 0.003247 7 8 9 10 11 12 1 C 0.392458 -0.043395 0.000471 -0.016244 -0.009485 0.395243 2 C -0.044242 0.407760 -0.000298 -0.000079 0.000419 -0.054296 3 C 0.003247 -0.043394 0.000471 0.000331 0.000121 0.000917 4 C 0.000121 0.000471 -0.043394 0.000917 0.003247 0.000331 5 C 0.000419 -0.000298 0.407760 -0.054296 -0.044242 -0.000079 6 C -0.009485 0.000471 -0.043395 0.395243 0.392458 -0.016244 7 H 0.468326 -0.002363 -0.000007 0.000225 -0.000080 -0.023468 8 H -0.002363 0.469525 0.000041 -0.000006 -0.000007 0.002368 9 H -0.000007 0.000041 0.469525 0.002368 -0.002363 -0.000006 10 H 0.000225 -0.000006 0.002368 0.477298 -0.023468 -0.001572 11 H -0.000080 -0.000007 -0.002363 -0.023468 0.468326 0.000225 12 H -0.023468 0.002368 -0.000006 -0.001572 0.000225 0.477298 13 H -0.000059 -0.002362 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002369 -0.000006 -0.000069 -0.000004 0.001742 15 H -0.000004 -0.000006 0.002369 0.001742 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002362 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000920 0.000332 0.000121 2 C -0.044220 -0.054301 -0.000075 0.000419 3 C 0.392445 0.395222 -0.016291 -0.009518 4 C -0.009518 -0.016291 0.395222 0.392445 5 C 0.000419 -0.000075 -0.054301 -0.044220 6 C 0.000121 0.000332 0.000920 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002362 0.002369 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002362 10 H -0.000004 -0.000069 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001742 -0.000069 -0.000004 13 H 0.468344 -0.023467 0.000227 -0.000080 14 H -0.023467 0.477354 -0.001576 0.000227 15 H 0.000227 -0.001576 0.477354 -0.023467 16 H -0.000080 0.000227 -0.023467 0.468344 Mulliken atomic charges: 1 1 C -0.427159 2 C -0.219643 3 C -0.427211 4 C -0.427211 5 C -0.219643 6 C -0.427159 7 H 0.214942 8 H 0.208832 9 H 0.208832 10 H 0.217642 11 H 0.214942 12 H 0.217642 13 H 0.214945 14 H 0.217651 15 H 0.217651 16 H 0.214945 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005425 2 C -0.010810 3 C 0.005385 4 C 0.005385 5 C -0.010810 6 C 0.005425 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064054 2 C -0.168512 3 C 0.064243 4 C 0.064243 5 C -0.168512 6 C 0.064054 7 H 0.004960 8 H 0.022929 9 H 0.022929 10 H 0.003786 11 H 0.004960 12 H 0.003786 13 H 0.004842 14 H 0.003698 15 H 0.003698 16 H 0.004842 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072800 2 C -0.145583 3 C 0.072783 4 C 0.072783 5 C -0.145583 6 C 0.072800 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): = 587.8034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1579 Y= 0.0001 Z= 0.0000 Tot= 0.1579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1392 YY= -35.7163 ZZ= -44.8231 XY= -0.0005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7537 YY= 3.1766 ZZ= -5.9302 XY= -0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4134 YYY= 0.0031 ZZZ= 0.0000 XYY= 1.4219 XXY= 0.0020 XXZ= 0.0000 XZZ= 2.2579 YZZ= -0.0038 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1443 YYYY= -307.7260 ZZZZ= -435.2133 XXXY= -0.0036 XXXZ= 0.0000 YYYX= -0.0020 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2214 XXZZ= -75.9848 YYZZ= -116.5107 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0029 N-N= 2.288305275202D+02 E-N=-9.960071803603D+02 KE= 2.312136674013D+02 Exact polarizability: 50.331 -0.008 74.244 0.000 0.000 63.761 Approx polarizability: 47.590 -0.013 74.167 0.000 0.000 59.548 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125379 0.000005437 -0.000002670 2 6 -0.000119513 0.000059481 -0.000173928 3 6 0.000068232 -0.000065209 0.000165196 4 6 0.000068232 -0.000065209 -0.000165196 5 6 -0.000119513 0.000059481 0.000173928 6 6 0.000125379 0.000005437 0.000002670 7 1 -0.000026289 0.000001535 -0.000065219 8 1 -0.000015657 0.000000067 0.000100425 9 1 -0.000015657 0.000000067 -0.000100425 10 1 -0.000009349 -0.000008518 -0.000013445 11 1 -0.000026289 0.000001535 0.000065219 12 1 -0.000009349 -0.000008518 0.000013445 13 1 -0.000017404 0.000004682 -0.000061123 14 1 -0.000005400 0.000002524 -0.000022818 15 1 -0.000005400 0.000002524 0.000022818 16 1 -0.000017404 0.000004682 0.000061123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173928 RMS 0.000070788 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 0.2906 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188395 1.209419 -1.049422 2 6 0 0.405803 -0.006539 -1.389710 3 6 0 -0.185094 -1.203101 -1.090964 4 6 0 -0.185094 -1.203101 1.090964 5 6 0 0.405803 -0.006539 1.389710 6 6 0 -0.188395 1.209419 1.049422 7 1 0 0.330417 2.123209 -1.274608 8 1 0 1.467304 -0.002828 -1.568111 9 1 0 1.467304 -0.002828 1.568111 10 1 0 -1.259607 1.284185 1.110590 11 1 0 0.330417 2.123209 1.274608 12 1 0 -1.259607 1.284185 -1.110590 13 1 0 0.333644 -2.124531 -1.276569 14 1 0 -1.256520 -1.277397 -1.081745 15 1 0 -1.256520 -1.277397 1.081745 16 1 0 0.333644 -2.124531 1.276569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395500 0.000000 3 C 2.412880 1.367541 0.000000 4 C 3.225138 2.816854 2.181928 0.000000 5 C 2.789442 2.779420 2.816854 1.367541 0.000000 6 C 2.098844 2.789442 3.225138 2.412880 1.395500 7 H 1.074657 2.134188 3.371026 4.114125 3.411759 8 H 2.116582 1.076395 2.097319 3.352873 3.142531 9 H 3.326013 3.142531 3.352873 2.097319 1.076395 10 H 2.412205 3.269718 3.491133 2.709530 2.125433 11 H 2.550547 3.411759 4.114125 3.371026 2.134188 12 H 1.075559 2.125433 2.709530 3.491133 3.269718 13 H 3.382210 2.122239 1.073579 2.592939 3.405898 14 H 2.706693 2.115004 1.074038 2.423662 3.238285 15 H 3.444854 3.238285 2.423662 1.074038 2.115004 16 H 4.098534 3.405898 2.592939 1.073579 2.122239 6 7 8 9 10 6 C 0.000000 7 H 2.550547 0.000000 8 H 3.326013 2.428722 0.000000 9 H 2.116582 3.727411 3.136222 0.000000 10 H 1.075559 2.986855 4.033346 3.049881 0.000000 11 H 1.074657 2.549215 3.727411 2.428722 1.805281 12 H 2.412205 1.805281 3.049881 4.033346 2.221179 13 H 4.098534 4.247742 2.423181 3.725455 4.456043 14 H 3.444854 3.757618 3.046358 4.008177 3.371653 15 H 2.706693 4.431128 4.008177 3.046358 2.561746 16 H 3.382210 4.954979 3.725455 2.423181 3.766344 11 12 13 14 15 11 H 0.000000 12 H 2.986855 0.000000 13 H 4.954979 3.766344 0.000000 14 H 4.431128 2.561746 1.812240 0.000000 15 H 3.757618 3.371653 2.967811 2.163490 0.000000 16 H 4.247742 4.456043 2.553138 2.967811 1.812240 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): 4.5352738 3.7575336 2.3799310 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8274398238 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 442654 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=4687208. SCF Done: E(RHF) = -231.603890247 A.U. after 11 cycles Convg = 0.4495D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D+01 3.98D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D+00 2.45D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.18D-03 2.29D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-05 2.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-07 1.19D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-09 6.83D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-12 4.07D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-14 2.09D-08. Inverted reduced A of dimension 317 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 -0.001431565 0.002283465 0.012682029 2 6 0.000446350 -0.003498767 -0.000080318 3 6 0.000320848 0.001085686 -0.011763705 4 6 0.000320848 0.001085686 0.011763705 5 6 0.000446350 -0.003498767 0.000080318 6 6 -0.001431565 0.002283465 -0.012682029 7 1 -0.000147393 -0.000129333 -0.000016417 8 1 -0.000028532 -0.000137584 -0.000001817 9 1 -0.000028532 -0.000137584 0.000001817 10 1 0.000330131 0.000133905 0.000671577 11 1 -0.000147393 -0.000129333 0.000016417 12 1 0.000330131 0.000133905 -0.000671577 13 1 0.000019813 0.000073303 -0.000178167 14 1 0.000490348 0.000189324 0.000618832 15 1 0.000490348 0.000189324 -0.000618832 16 1 0.000019813 0.000073303 0.000178167 ------------------------------------------------------------------- Cartesian Forces: Max 0.012682029 RMS 0.003660283 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 0.29050 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190238 1.213024 -1.027433 2 6 0 0.406273 -0.012671 -1.389518 3 6 0 -0.183856 -1.200778 -1.111128 4 6 0 -0.183856 -1.200778 1.111128 5 6 0 0.406273 -0.012671 1.389518 6 6 0 -0.190238 1.213024 1.027433 7 1 0 0.328263 2.122396 -1.274087 8 1 0 1.467445 -0.005439 -1.569073 9 1 0 1.467445 -0.005439 1.569073 10 1 0 -1.259817 1.287412 1.124062 11 1 0 0.328263 2.122396 1.274087 12 1 0 -1.259817 1.287412 -1.124062 13 1 0 0.334831 -2.125018 -1.280053 14 1 0 -1.253870 -1.274294 -1.068685 15 1 0 -1.253870 -1.274294 1.068685 16 1 0 0.334831 -2.125018 1.280053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410410 0.000000 3 C 2.415261 1.355490 0.000000 4 C 3.224891 2.830739 2.222256 0.000000 5 C 2.774851 2.779035 2.830739 1.355490 0.000000 6 C 2.054865 2.774851 3.224891 2.415261 1.410410 7 H 1.075472 2.139607 3.366349 4.122499 3.414584 8 H 2.127426 1.076280 2.089341 3.367359 3.143151 9 H 3.312764 3.143151 3.367359 2.089341 1.076280 10 H 2.403843 3.283923 3.513524 2.710894 2.129914 11 H 2.528398 3.414584 4.122499 3.366349 2.139607 12 H 1.076508 2.129914 2.710894 3.513524 3.283923 13 H 3.388515 2.116388 1.073216 2.615531 3.404955 14 H 2.705506 2.109669 1.073376 2.429387 3.223435 15 H 3.422247 3.223435 2.429387 1.073376 2.109669 16 H 4.091785 3.404955 2.615531 1.073216 2.116388 6 7 8 9 10 6 C 0.000000 7 H 2.528398 0.000000 8 H 3.312764 2.431550 0.000000 9 H 2.127426 3.729474 3.138145 0.000000 10 H 1.076508 2.995049 4.045046 3.050812 0.000000 11 H 1.075472 2.548175 3.729474 2.431550 1.800473 12 H 2.403843 1.800473 3.050812 4.045046 2.248124 13 H 4.091785 4.247423 2.420529 3.727324 4.468484 14 H 3.422247 3.752711 3.044000 3.996663 3.372019 15 H 2.705506 4.419189 3.996663 3.044000 2.562311 16 H 3.388515 4.956228 3.727324 2.420529 3.769869 11 12 13 14 15 11 H 0.000000 12 H 2.995049 0.000000 13 H 4.956228 3.769869 0.000000 14 H 4.419189 2.562311 1.814491 0.000000 15 H 3.752711 3.372019 2.960452 2.137371 0.000000 16 H 4.247423 4.468484 2.560105 2.960452 1.814491 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): 4.5320785 3.7580242 2.3792520 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8104074492 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.606987891 A.U. after 11 cycles Convg = 0.3313D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D+01 3.78D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.46D-01 2.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-03 2.03D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-05 1.28D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 9.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-09 6.15D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-12 3.49D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 2.43D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 61.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002363814 0.003759818 0.023587309 2 6 0.000964951 -0.005711696 0.000423152 3 6 0.000614797 0.001786182 -0.021369870 4 6 0.000614797 0.001786182 0.021369870 5 6 0.000964951 -0.005711696 -0.000423152 6 6 -0.002363814 0.003759818 -0.023587309 7 1 -0.000200687 -0.000184565 0.000220113 8 1 -0.000004946 -0.000222738 -0.000219211 9 1 -0.000004946 -0.000222738 0.000219211 10 1 0.000354183 0.000268712 0.001102896 11 1 -0.000200687 -0.000184565 -0.000220113 12 1 0.000354183 0.000268712 -0.001102897 13 1 0.000067049 0.000010731 -0.000402085 14 1 0.000568467 0.000293557 0.001068159 15 1 0.000568467 0.000293557 -0.001068159 16 1 0.000067049 0.000010731 0.000402085 ------------------------------------------------------------------- Cartesian Forces: Max 0.023587309 RMS 0.006687705 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 = 0.29043 NET REACTION COORDINATE UP TO THIS POINT = 0.58092 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192167 1.216414 -1.004929 2 6 0 0.407138 -0.017966 -1.388978 3 6 0 -0.183030 -1.199058 -1.131142 4 6 0 -0.183030 -1.199058 1.131142 5 6 0 0.407138 -0.017966 1.388978 6 6 0 -0.192167 1.216414 1.004929 7 1 0 0.326437 2.121281 -1.270999 8 1 0 1.467583 -0.007568 -1.571869 9 1 0 1.467583 -0.007568 1.571869 10 1 0 -1.259104 1.290553 1.135950 11 1 0 0.326437 2.121281 1.270999 12 1 0 -1.259104 1.290553 -1.135950 13 1 0 0.335607 -2.125575 -1.285697 14 1 0 -1.250834 -1.271434 -1.057079 15 1 0 -1.250834 -1.271434 1.057079 16 1 0 0.335607 -2.125575 1.285697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424905 0.000000 3 C 2.418784 1.345272 0.000000 4 C 3.224498 2.845045 2.262284 0.000000 5 C 2.759284 2.777956 2.845045 1.345272 0.000000 6 C 2.009858 2.759284 3.224498 2.418784 1.424905 7 H 1.076350 2.144017 3.362108 4.129708 3.414435 8 H 2.138767 1.076151 2.082886 3.383850 3.145038 9 H 3.300423 3.145038 3.383850 2.082886 1.076151 10 H 2.393160 3.296035 3.534941 2.712217 2.133684 11 H 2.503514 3.414435 4.129708 3.362108 2.144017 12 H 1.077505 2.133684 2.712217 3.534941 3.296035 13 H 3.395035 2.111350 1.072989 2.639797 3.406027 14 H 2.704234 2.104807 1.072814 2.435930 3.209867 15 H 3.400300 3.209867 2.435930 1.072814 2.104807 16 H 4.085878 3.406027 2.639797 1.072989 2.111350 6 7 8 9 10 6 C 0.000000 7 H 2.503514 0.000000 8 H 3.300423 2.434078 0.000000 9 H 2.138767 3.730431 3.143738 0.000000 10 H 1.077505 2.999575 4.056135 3.051224 0.000000 11 H 1.076350 2.541998 3.730431 2.434078 1.795073 12 H 2.393160 1.795073 3.051224 4.056135 2.271900 13 H 4.085878 4.246891 2.418516 3.732694 4.480782 14 H 3.400300 3.747541 3.041736 3.987294 3.372421 15 H 2.704234 4.406614 3.987294 3.041736 2.563215 16 H 3.395035 4.957072 3.732694 2.418516 3.772991 11 12 13 14 15 11 H 0.000000 12 H 2.999575 0.000000 13 H 4.957072 3.772991 0.000000 14 H 4.406614 2.563215 1.816209 0.000000 15 H 3.747541 3.372421 2.955495 2.114157 0.000000 16 H 4.246891 4.480782 2.571394 2.955495 1.816209 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): 4.5277229 3.7584736 2.3783441 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7916636672 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.611593414 A.U. after 11 cycles Convg = 0.3611D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 3.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.71D-01 2.21D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-03 1.70D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-05 1.07D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.59D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.91D-10 5.96D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-12 3.45D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 2.46D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 60.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002903031 0.004511443 0.031648885 2 6 0.001547145 -0.006293970 0.000941529 3 6 0.000487211 0.001565772 -0.027626663 4 6 0.000487211 0.001565772 0.027626663 5 6 0.001547145 -0.006293970 -0.000941529 6 6 -0.002903031 0.004511443 -0.031648885 7 1 -0.000225029 -0.000209408 0.000536338 8 1 0.000004258 -0.000218184 -0.000393457 9 1 0.000004258 -0.000218184 0.000393457 10 1 0.000418196 0.000343855 0.001198823 11 1 -0.000225029 -0.000209408 -0.000536338 12 1 0.000418196 0.000343855 -0.001198823 13 1 0.000034524 -0.000031813 -0.000885762 14 1 0.000636726 0.000332305 0.001184080 15 1 0.000636726 0.000332305 -0.001184080 16 1 0.000034524 -0.000031813 0.000885762 ------------------------------------------------------------------- Cartesian Forces: Max 0.031648885 RMS 0.008766099 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 = 0.29043 NET REACTION COORDINATE UP TO THIS POINT = 0.87135 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194031 1.219481 -0.981894 2 6 0 0.408250 -0.022255 -1.388149 3 6 0 -0.182577 -1.198009 -1.150928 4 6 0 -0.182577 -1.198009 1.150928 5 6 0 0.408250 -0.022255 1.388149 6 6 0 -0.194031 1.219481 0.981894 7 1 0 0.324831 2.120013 -1.265397 8 1 0 1.467725 -0.008976 -1.575598 9 1 0 1.467725 -0.008976 1.575598 10 1 0 -1.257520 1.293521 1.145389 11 1 0 0.324831 2.120013 1.265397 12 1 0 -1.257520 1.293521 -1.145389 13 1 0 0.335776 -2.126224 -1.294919 14 1 0 -1.247567 -1.269013 -1.047635 15 1 0 -1.247567 -1.269013 1.047635 16 1 0 0.335776 -2.126224 1.294919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438643 0.000000 3 C 2.423419 1.337067 0.000000 4 C 3.223867 2.859788 2.301855 0.000000 5 C 2.742582 2.776298 2.859788 1.337067 0.000000 6 C 1.963789 2.742582 3.223867 2.423419 1.438643 7 H 1.077288 2.147402 3.358546 4.135862 3.411389 8 H 2.150122 1.076011 2.077893 3.401652 3.147453 9 H 3.288056 3.147453 3.401652 2.077893 1.076011 10 H 2.379459 3.305280 3.554756 2.713532 2.136584 11 H 2.475983 3.411389 4.135862 3.358546 2.147402 12 H 1.078528 2.136584 2.713532 3.554756 3.305280 13 H 3.401826 2.107280 1.072849 2.666916 3.410395 14 H 2.703121 2.100497 1.072341 2.443956 3.198309 15 H 3.379575 3.198309 2.443956 1.072341 2.100497 16 H 4.081460 3.410395 2.666916 1.072849 2.107280 6 7 8 9 10 6 C 0.000000 7 H 2.475983 0.000000 8 H 3.288056 2.436190 0.000000 9 H 2.150122 3.729618 3.151197 0.000000 10 H 1.078528 2.999803 4.065370 3.050990 0.000000 11 H 1.077288 2.530794 3.729618 2.436190 1.789226 12 H 2.379459 1.789226 3.050990 4.065370 2.290778 13 H 4.081460 4.246353 2.417194 3.742180 4.493144 14 H 3.379575 3.742372 3.039613 3.980183 3.372837 15 H 2.703121 4.394092 3.980183 3.039613 2.564417 16 H 3.401826 4.958413 3.742180 2.417194 3.775659 11 12 13 14 15 11 H 0.000000 12 H 2.999803 0.000000 13 H 4.958413 3.775659 0.000000 14 H 4.394092 2.564417 1.817398 0.000000 15 H 3.742372 3.372837 2.954546 2.095270 0.000000 16 H 4.246353 4.493144 2.589838 2.954546 1.817398 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): 4.5224367 3.7589509 2.3772222 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7740416096 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.617145432 A.U. after 11 cycles Convg = 0.3459D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D+01 3.20D+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= 8.01D-01 2.06D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-03 1.40D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 6.26D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-10 5.40D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.41D-15 2.09D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 59.46 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 -0.003054084 0.004504537 0.036496911 2 6 0.002026748 -0.005648631 0.001571062 3 6 0.000115848 0.000918827 -0.030946399 4 6 0.000115848 0.000918827 0.030946399 5 6 0.002026748 -0.005648631 -0.001571062 6 6 -0.003054084 0.004504537 -0.036496911 7 1 -0.000212771 -0.000229871 0.000954657 8 1 0.000006352 -0.000134405 -0.000555304 9 1 0.000006352 -0.000134405 0.000555304 10 1 0.000497379 0.000367450 0.001002160 11 1 -0.000212771 -0.000229871 -0.000954657 12 1 0.000497379 0.000367450 -0.001002160 13 1 -0.000032702 -0.000073613 -0.001512564 14 1 0.000653230 0.000295708 0.001042997 15 1 0.000653230 0.000295708 -0.001042997 16 1 -0.000032702 -0.000073613 0.001512564 ------------------------------------------------------------------- Cartesian Forces: Max 0.036496911 RMS 0.009927408 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 = 0.29042 NET REACTION COORDINATE UP TO THIS POINT = 1.16177 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195762 1.222111 -0.958556 2 6 0 0.409529 -0.025534 -1.386984 3 6 0 -0.182456 -1.197524 -1.170513 4 6 0 -0.182456 -1.197524 1.170513 5 6 0 0.409529 -0.025534 1.386984 6 6 0 -0.195762 1.222111 0.958556 7 1 0 0.323526 2.118648 -1.257027 8 1 0 1.467812 -0.009481 -1.580115 9 1 0 1.467812 -0.009481 1.580115 10 1 0 -1.255214 1.296278 1.151925 11 1 0 0.323526 2.118648 1.257027 12 1 0 -1.255214 1.296278 -1.151925 13 1 0 0.335312 -2.126944 -1.308286 14 1 0 -1.244247 -1.267219 -1.040623 15 1 0 -1.244247 -1.267219 1.040623 16 1 0 0.335312 -2.126944 1.308286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451394 0.000000 3 C 2.428938 1.330740 0.000000 4 C 3.223003 2.874856 2.341026 0.000000 5 C 2.724803 2.773968 2.874856 1.330740 0.000000 6 C 1.917112 2.724803 3.223003 2.428938 1.451394 7 H 1.078204 2.149838 3.355667 4.140769 3.405247 8 H 2.161165 1.075882 2.074273 3.420642 3.150222 9 H 3.275538 3.150222 3.420642 2.074273 1.075882 10 H 2.362641 3.311286 3.572615 2.714813 2.138647 11 H 2.445863 3.405247 4.140769 3.355667 2.149838 12 H 1.079506 2.138647 2.714813 3.572615 3.311286 13 H 3.408888 2.104192 1.072793 2.697471 3.418466 14 H 2.702373 2.096836 1.071974 2.453850 3.189049 15 H 3.360476 3.189049 2.453850 1.071974 2.096836 16 H 4.078821 3.418466 2.697471 1.072793 2.104192 6 7 8 9 10 6 C 0.000000 7 H 2.445863 0.000000 8 H 3.275538 2.437768 0.000000 9 H 2.161165 3.726621 3.160230 0.000000 10 H 1.079506 2.995290 4.072337 3.050120 0.000000 11 H 1.078204 2.514054 3.726621 2.437768 1.783188 12 H 2.362641 1.783188 3.050120 4.072337 2.303850 13 H 4.078821 4.245917 2.416629 3.756204 4.505648 14 H 3.360476 3.737491 3.037799 3.975606 3.373264 15 H 2.702373 4.381918 3.975606 3.037799 2.565936 16 H 3.408888 4.960446 3.756204 2.416629 3.777919 11 12 13 14 15 11 H 0.000000 12 H 2.995290 0.000000 13 H 4.960446 3.777919 0.000000 14 H 4.381918 2.565936 1.818179 0.000000 15 H 3.737491 3.373264 2.958295 2.081247 0.000000 16 H 4.245917 4.505648 2.616572 2.958295 1.818179 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): 4.5167854 3.7591996 2.3759232 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7629754585 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 390499 trying DSYEV. SCF Done: E(RHF) = -231.623168009 A.U. after 11 cycles Convg = 0.2996D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D+01 2.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.42D-01 1.93D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-03 1.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-05 9.45D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 6.12D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-10 4.55D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-12 2.69D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-15 1.74D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 58.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002882486 0.003914421 0.038442359 2 6 0.002283876 -0.004395557 0.002234697 3 6 -0.000293795 0.000251010 -0.032114172 4 6 -0.000293795 0.000251010 0.032114172 5 6 0.002283876 -0.004395557 -0.002234697 6 6 -0.002882486 0.003914421 -0.038442359 7 1 -0.000171655 -0.000235221 0.001374134 8 1 -0.000004955 -0.000001610 -0.000676484 9 1 -0.000004955 -0.000001610 0.000676484 10 1 0.000555539 0.000356973 0.000636837 11 1 -0.000171655 -0.000235221 -0.001374134 12 1 0.000555539 0.000356973 -0.000636837 13 1 -0.000115000 -0.000094287 -0.002182391 14 1 0.000628475 0.000204272 0.000752113 15 1 0.000628475 0.000204272 -0.000752113 16 1 -0.000115000 -0.000094287 0.002182391 ------------------------------------------------------------------- Cartesian Forces: Max 0.038442359 RMS 0.010351140 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 = 0.29041 NET REACTION COORDINATE UP TO THIS POINT = 1.45218 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197306 1.224219 -0.935216 2 6 0 0.410884 -0.027889 -1.385451 3 6 0 -0.182605 -1.197443 -1.189981 4 6 0 -0.182605 -1.197443 1.189981 5 6 0 0.410884 -0.027889 1.385451 6 6 0 -0.197306 1.224219 0.935216 7 1 0 0.322573 2.117227 -1.246021 8 1 0 1.467770 -0.008963 -1.585264 9 1 0 1.467770 -0.008963 1.585264 10 1 0 -1.252376 1.298816 1.155446 11 1 0 0.322573 2.117227 1.246021 12 1 0 -1.252376 1.298816 -1.155446 13 1 0 0.334240 -2.127625 -1.326157 14 1 0 -1.240988 -1.266205 -1.036128 15 1 0 -1.240988 -1.266205 1.036128 16 1 0 0.334240 -2.127625 1.326157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463004 0.000000 3 C 2.435070 1.326007 0.000000 4 C 3.221976 2.890145 2.379962 0.000000 5 C 2.706135 2.770902 2.890145 1.326007 0.000000 6 C 1.870433 2.706135 3.221976 2.435070 1.463004 7 H 1.079045 2.151456 3.353414 4.144436 3.396169 8 H 2.171584 1.075775 2.071828 3.440669 3.153175 9 H 3.262826 3.153175 3.440669 2.071828 1.075775 10 H 2.342991 3.314021 3.588418 2.716047 2.139972 11 H 2.413614 3.396169 4.144436 3.353414 2.151456 12 H 1.080388 2.139972 2.716047 3.588418 3.314021 13 H 3.416172 2.101971 1.072805 2.731907 3.430391 14 H 2.702159 2.093832 1.071715 2.465860 3.182162 15 H 3.343304 3.182162 2.465860 1.071715 2.093832 16 H 4.078138 3.430391 2.731907 1.072805 2.101971 6 7 8 9 10 6 C 0.000000 7 H 2.413614 0.000000 8 H 3.262826 2.438697 0.000000 9 H 2.171584 3.721334 3.170527 0.000000 10 H 1.080388 2.986185 4.076882 3.048642 0.000000 11 H 1.079045 2.492041 3.721334 2.438697 1.777207 12 H 2.342991 1.777207 3.048642 4.076882 2.310892 13 H 4.078138 4.245624 2.416766 3.774916 4.518429 14 H 3.343304 3.733148 3.036376 3.973628 3.373790 15 H 2.702159 4.370417 3.973628 3.036376 2.567820 16 H 3.416172 4.963366 3.774916 2.416766 3.779813 11 12 13 14 15 11 H 0.000000 12 H 2.986185 0.000000 13 H 4.963366 3.779813 0.000000 14 H 4.370417 2.567820 1.818654 0.000000 15 H 3.733148 3.373790 2.967116 2.072256 0.000000 16 H 4.245624 4.518429 2.652315 2.967116 1.818654 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): 4.5114296 3.7587319 2.3744065 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7632832505 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.629303838 A.U. after 11 cycles Convg = 0.2422D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D+01 2.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-01 1.81D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-03 1.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-05 9.94D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.87D-08 5.84D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-10 3.81D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-12 2.38D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.97D-15 1.41D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 57.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002495757 0.002986619 0.037957275 2 6 0.002302778 -0.003026341 0.002841399 3 6 -0.000622588 -0.000203430 -0.031882524 4 6 -0.000622588 -0.000203430 0.031882524 5 6 0.002302778 -0.003026341 -0.002841399 6 6 -0.002495757 0.002986619 -0.037957275 7 1 -0.000116408 -0.000231576 0.001697685 8 1 -0.000029383 0.000147248 -0.000747591 9 1 -0.000029383 0.000147248 0.000747591 10 1 0.000576819 0.000326351 0.000231957 11 1 -0.000116408 -0.000231576 -0.001697685 12 1 0.000576819 0.000326351 -0.000231957 13 1 -0.000192916 -0.000080944 -0.002807245 14 1 0.000577454 0.000082073 0.000407207 15 1 0.000577454 0.000082073 -0.000407207 16 1 -0.000192916 -0.000080944 0.002807245 ------------------------------------------------------------------- Cartesian Forces: Max 0.037957275 RMS 0.010222151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0018981965 Current lowest Hessian eigenvalue = 0.0005958451 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 = 0.29041 NET REACTION COORDINATE UP TO THIS POINT = 1.74260 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198628 1.225755 -0.912230 2 6 0 0.412235 -0.029451 -1.383544 3 6 0 -0.182961 -1.197591 -1.209498 4 6 0 -0.182961 -1.197591 1.209498 5 6 0 0.412235 -0.029451 1.383544 6 6 0 -0.198628 1.225755 0.912230 7 1 0 0.321997 2.115740 -1.232861 8 1 0 1.467522 -0.007375 -1.590901 9 1 0 1.467522 -0.007375 1.590901 10 1 0 -1.249194 1.301127 1.156167 11 1 0 0.321997 2.115740 1.232861 12 1 0 -1.249194 1.301127 -1.156167 13 1 0 0.332625 -2.128084 -1.348762 14 1 0 -1.237848 -1.266085 -1.034111 15 1 0 -1.237848 -1.266085 1.034111 16 1 0 0.332625 -2.128084 1.348762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473374 0.000000 3 C 2.441560 1.322536 0.000000 4 C 3.220959 2.905628 2.418995 0.000000 5 C 2.686871 2.767089 2.905628 1.322536 0.000000 6 C 1.824460 2.686871 3.220959 2.441560 1.473374 7 H 1.079782 2.152369 3.351670 4.147078 3.384607 8 H 2.181114 1.075693 2.070309 3.461639 3.156176 9 H 3.249974 3.156176 3.461639 2.070309 1.075693 10 H 2.321128 3.313747 3.602335 2.717221 2.140673 11 H 2.380030 3.384607 4.147078 3.351670 2.152369 12 H 1.081145 2.140673 2.717221 3.602335 3.313747 13 H 3.423598 2.100431 1.072866 2.770621 3.446172 14 H 2.702609 2.091445 1.071559 2.480173 3.177592 15 H 3.328285 3.177592 2.480173 1.071559 2.091445 16 H 4.079528 3.446172 2.770621 1.072866 2.100431 6 7 8 9 10 6 C 0.000000 7 H 2.380030 0.000000 8 H 3.249974 2.438860 0.000000 9 H 2.181114 3.713957 3.181803 0.000000 10 H 1.081145 2.973162 4.079106 3.046591 0.000000 11 H 1.079782 2.465722 3.713957 2.438860 1.771473 12 H 2.321128 1.771473 3.046591 4.079106 2.312334 13 H 4.079528 4.245420 2.417444 3.798293 4.531701 14 H 3.328285 3.729525 3.035358 3.974175 3.374615 15 H 2.702609 4.359933 3.974175 3.035358 2.570137 16 H 3.423598 4.967387 3.798293 2.417444 3.781367 11 12 13 14 15 11 H 0.000000 12 H 2.973162 0.000000 13 H 4.967387 3.781367 0.000000 14 H 4.359933 2.570137 1.818910 0.000000 15 H 3.729525 3.374615 2.981193 2.068222 0.000000 16 H 4.245420 4.531701 2.697525 2.981193 1.818910 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): 4.5070087 3.7567723 2.3725104 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7763016795 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.635290427 A.U. after 11 cycles Convg = 0.2001D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D+01 2.63D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-01 1.71D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-03 1.20D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-05 1.06D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-08 5.09D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-10 3.91D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-15 1.16D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001998179 0.001933458 0.035479588 2 6 0.002132207 -0.001813113 0.003298706 3 6 -0.000834640 -0.000383913 -0.030806427 4 6 -0.000834640 -0.000383913 0.030806427 5 6 0.002132207 -0.001813113 -0.003298706 6 6 -0.001998179 0.001933458 -0.035479588 7 1 -0.000059217 -0.000227598 0.001860688 8 1 -0.000062172 0.000285384 -0.000770760 9 1 -0.000062172 0.000285384 0.000770760 10 1 0.000561423 0.000283170 -0.000115512 11 1 -0.000059217 -0.000227598 -0.001860688 12 1 0.000561423 0.000283170 0.000115512 13 1 -0.000254221 -0.000028012 -0.003325698 14 1 0.000514799 -0.000049377 0.000070070 15 1 0.000514799 -0.000049377 -0.000070070 16 1 -0.000254221 -0.000028012 0.003325698 ------------------------------------------------------------------- Cartesian Forces: Max 0.035479588 RMS 0.009684891 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 = 0.29042 NET REACTION COORDINATE UP TO THIS POINT = 2.03302 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199708 1.226694 -0.890015 2 6 0 0.413524 -0.030361 -1.381290 3 6 0 -0.183472 -1.197808 -1.229322 4 6 0 -0.183472 -1.197808 1.229322 5 6 0 0.413524 -0.030361 1.381290 6 6 0 -0.199708 1.226694 0.890015 7 1 0 0.321798 2.114127 -1.218293 8 1 0 1.467012 -0.004726 -1.596917 9 1 0 1.467012 -0.004726 1.596917 10 1 0 -1.245833 1.303189 1.154564 11 1 0 0.321798 2.114127 1.218293 12 1 0 -1.245833 1.303189 -1.154564 13 1 0 0.330554 -2.128083 -1.376315 14 1 0 -1.234840 -1.266944 -1.034512 15 1 0 -1.234840 -1.266944 1.034512 16 1 0 0.330554 -2.128083 1.376315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482428 0.000000 3 C 2.448184 1.320012 0.000000 4 C 3.220258 2.921410 2.458644 0.000000 5 C 2.667409 2.762581 2.921410 1.320012 0.000000 6 C 1.780030 2.667409 3.220258 2.448184 1.482428 7 H 1.080404 2.152629 3.350274 4.149100 3.371213 8 H 2.189534 1.075634 2.069461 3.483557 3.159147 9 H 3.237156 3.159147 3.483557 2.069461 1.075634 10 H 2.297941 3.310949 3.614763 2.718306 2.140847 11 H 2.346160 3.371213 4.149100 3.350274 2.152629 12 H 1.081765 2.140847 2.718306 3.614763 3.310949 13 H 3.431063 2.099368 1.072959 2.814068 3.465791 14 H 2.703814 2.089616 1.071496 2.497018 3.175271 15 H 3.315650 3.175271 2.497018 1.071496 2.089616 16 H 4.083131 3.465791 2.814068 1.072959 2.099368 6 7 8 9 10 6 C 0.000000 7 H 2.346160 0.000000 8 H 3.237156 2.438116 0.000000 9 H 2.189534 3.704924 3.193834 0.000000 10 H 1.081765 2.957286 4.079316 3.043985 0.000000 11 H 1.080404 2.436587 3.704924 2.438116 1.766111 12 H 2.297941 1.766111 3.043985 4.079316 2.309128 13 H 4.083131 4.245162 2.418439 3.826263 4.545764 14 H 3.315650 3.726733 3.034715 3.977136 3.376057 15 H 2.703814 4.350850 3.977136 3.034715 2.572959 16 H 3.431063 4.972768 3.826263 2.418439 3.782565 11 12 13 14 15 11 H 0.000000 12 H 2.957286 0.000000 13 H 4.972768 3.782565 0.000000 14 H 4.350850 2.572959 1.819023 0.000000 15 H 3.726733 3.376057 3.000684 2.069024 0.000000 16 H 4.245162 4.545764 2.752630 3.000684 1.819023 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): 4.5040792 3.7521958 2.3699171 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7975674638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.640930207 A.U. after 11 cycles Convg = 0.1919D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D+01 2.58D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-01 1.65D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-03 1.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-05 1.00D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-08 5.12D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-10 3.92D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-12 2.06D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-15 1.22D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001473297 0.000912548 0.031383372 2 6 0.001844908 -0.000867743 0.003521321 3 6 -0.000939288 -0.000330374 -0.029238970 4 6 -0.000939288 -0.000330374 0.029238970 5 6 0.001844908 -0.000867743 -0.003521321 6 6 -0.001473297 0.000912548 -0.031383372 7 1 -0.000008075 -0.000227773 0.001838597 8 1 -0.000096170 0.000394423 -0.000753137 9 1 -0.000096170 0.000394423 0.000753137 10 1 0.000515948 0.000230180 -0.000350224 11 1 -0.000008075 -0.000227773 -0.001838597 12 1 0.000515948 0.000230180 0.000350224 13 1 -0.000293923 0.000062322 -0.003700107 14 1 0.000449898 -0.000173583 -0.000229340 15 1 0.000449898 -0.000173583 0.000229340 16 1 -0.000293923 0.000062322 0.003700107 ------------------------------------------------------------------- Cartesian Forces: Max 0.031383372 RMS 0.008848392 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 = 0.29041 NET REACTION COORDINATE UP TO THIS POINT = 2.32343 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200537 1.227033 -0.869097 2 6 0 0.414719 -0.030752 -1.378765 3 6 0 -0.184107 -1.197960 -1.249802 4 6 0 -0.184107 -1.197960 1.249802 5 6 0 0.414719 -0.030752 1.378765 6 6 0 -0.200537 1.227033 0.869097 7 1 0 0.321962 2.112305 -1.203249 8 1 0 1.466208 -0.001069 -1.603229 9 1 0 1.466208 -0.001069 1.603229 10 1 0 -1.242437 1.304942 1.151290 11 1 0 0.321962 2.112305 1.203249 12 1 0 -1.242437 1.304942 -1.151290 13 1 0 0.328121 -2.127332 -1.409081 14 1 0 -1.231953 -1.268855 -1.037354 15 1 0 -1.231953 -1.268855 1.037354 16 1 0 0.328121 -2.127332 1.409081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490075 0.000000 3 C 2.454751 1.318180 0.000000 4 C 3.220341 2.937743 2.499604 0.000000 5 C 2.648291 2.757530 2.937743 1.318180 0.000000 6 C 1.738194 2.648291 3.220341 2.454751 1.490075 7 H 1.080911 2.152232 3.349049 4.151075 3.356798 8 H 2.196640 1.075590 2.069057 3.506548 3.162088 9 H 3.224697 3.162088 3.506548 2.069057 1.075590 10 H 2.274553 3.306271 3.626269 2.719244 2.140558 11 H 2.313294 3.356798 4.151075 3.349049 2.152232 12 H 1.082247 2.140558 2.719244 3.626269 3.306271 13 H 3.438434 2.098587 1.073070 2.862825 3.489302 14 H 2.705843 2.088298 1.071514 2.516762 3.175226 15 H 3.305727 3.175226 2.516762 1.071514 2.088298 16 H 4.089173 3.489302 2.862825 1.073070 2.098587 6 7 8 9 10 6 C 0.000000 7 H 2.313294 0.000000 8 H 3.224697 2.436316 0.000000 9 H 2.196640 3.694858 3.206459 0.000000 10 H 1.082247 2.939904 4.077966 3.040835 0.000000 11 H 1.080911 2.406499 3.694858 2.436316 1.761215 12 H 2.274553 1.761215 3.040835 4.077966 2.302580 13 H 4.089173 4.244635 2.419489 3.858788 4.560993 14 H 3.305727 3.724837 3.034398 3.982466 3.378565 15 H 2.705843 4.343638 3.982466 3.034398 2.576339 16 H 3.438434 4.979842 3.858788 2.419489 3.783334 11 12 13 14 15 11 H 0.000000 12 H 2.939904 0.000000 13 H 4.979842 3.783334 0.000000 14 H 4.343638 2.576339 1.819065 0.000000 15 H 3.724837 3.378565 3.025865 2.074707 0.000000 16 H 4.244635 4.560993 2.818161 3.025865 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): 4.5030988 3.7434544 2.3661226 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8148307241 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.646075568 A.U. after 11 cycles Convg = 0.1992D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.53D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-01 1.62D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 1.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-05 9.02D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.76D-08 5.14D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-10 3.86D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-12 1.86D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-15 1.18D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000983148 0.000033906 0.026047584 2 6 0.001512947 -0.000217584 0.003435395 3 6 -0.000959984 -0.000121268 -0.027381573 4 6 -0.000959984 -0.000121268 0.027381573 5 6 0.001512947 -0.000217584 -0.003435395 6 6 -0.000983148 0.000033906 -0.026047584 7 1 0.000032127 -0.000230212 0.001643808 8 1 -0.000123595 0.000463060 -0.000703148 9 1 -0.000123595 0.000463060 0.000703148 10 1 0.000447448 0.000168515 -0.000454128 11 1 0.000032127 -0.000230212 -0.001643808 12 1 0.000447448 0.000168515 0.000454128 13 1 -0.000312473 0.000181787 -0.003907840 14 1 0.000386678 -0.000278203 -0.000482479 15 1 0.000386678 -0.000278203 0.000482479 16 1 -0.000312473 0.000181787 0.003907840 ------------------------------------------------------------------- Cartesian Forces: Max 0.027381573 RMS 0.007810373 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 = 0.29037 NET REACTION COORDINATE UP TO THIS POINT = 2.61380 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201120 1.226784 -0.850174 2 6 0 0.415810 -0.030748 -1.376126 3 6 0 -0.184848 -1.197933 -1.271335 4 6 0 -0.184848 -1.197933 1.271335 5 6 0 0.415810 -0.030748 1.376126 6 6 0 -0.201120 1.226784 0.850174 7 1 0 0.322457 2.110202 -1.188805 8 1 0 1.465126 0.003488 -1.609768 9 1 0 1.465126 0.003488 1.609768 10 1 0 -1.239153 1.306277 1.147123 11 1 0 0.322457 2.110202 1.188805 12 1 0 -1.239153 1.306277 -1.147123 13 1 0 0.325425 -2.125505 -1.447308 14 1 0 -1.229187 -1.271870 -1.042817 15 1 0 -1.229187 -1.271870 1.042817 16 1 0 0.325425 -2.125505 1.447308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496200 0.000000 3 C 2.461076 1.316849 0.000000 4 C 3.221851 2.955023 2.542670 0.000000 5 C 2.630286 2.752253 2.955023 1.316849 0.000000 6 C 1.700349 2.630286 3.221851 2.461076 1.496200 7 H 1.081310 2.151156 3.347824 4.153722 3.342343 8 H 2.202229 1.075558 2.068904 3.530805 3.165091 9 H 3.213121 3.165091 3.530805 2.068904 1.075558 10 H 2.252339 3.300504 3.637522 2.719937 2.139855 11 H 2.282980 3.342343 4.153722 3.347824 2.151156 12 H 1.082594 2.139855 2.719937 3.637522 3.300504 13 H 3.445528 2.097914 1.073189 2.917497 3.516811 14 H 2.708746 2.087461 1.071603 2.539963 3.177686 15 H 3.299032 3.177686 2.539963 1.071603 2.087461 16 H 4.097989 3.516811 2.917497 1.073189 2.097914 6 7 8 9 10 6 C 0.000000 7 H 2.282980 0.000000 8 H 3.213121 2.433340 0.000000 9 H 2.202229 3.684555 3.219536 0.000000 10 H 1.082594 2.922582 4.075639 3.037173 0.000000 11 H 1.081310 2.377610 3.684555 2.433340 1.756889 12 H 2.252339 1.756889 3.037173 4.075639 2.294247 13 H 4.097989 4.243589 2.420315 3.895798 4.577784 14 H 3.299032 3.723886 3.034353 3.990247 3.382718 15 H 2.708746 4.338911 3.990247 3.034353 2.580275 16 H 3.445528 4.989019 3.895798 2.420315 3.783536 11 12 13 14 15 11 H 0.000000 12 H 2.922582 0.000000 13 H 4.989019 3.783536 0.000000 14 H 4.338911 2.580275 1.819100 0.000000 15 H 3.723886 3.382718 3.057161 2.085634 0.000000 16 H 4.243589 4.577784 2.894616 3.057161 1.819100 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): 4.5044171 3.7285540 2.3604229 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8063514376 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.650632005 A.U. after 11 cycles Convg = 0.2143D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D+01 2.50D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-01 1.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-03 1.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-05 1.03D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-08 5.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-10 3.77D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-12 1.70D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-15 1.06D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.17 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 -0.000573008 -0.000629809 0.019979943 2 6 0.001196920 0.000148790 0.002988275 3 6 -0.000918741 0.000159555 -0.025341123 4 6 -0.000918741 0.000159555 0.025341124 5 6 0.001196920 0.000148790 -0.002988275 6 6 -0.000573008 -0.000629809 -0.019979943 7 1 0.000057808 -0.000228283 0.001321122 8 1 -0.000137095 0.000485453 -0.000629481 9 1 -0.000137095 0.000485453 0.000629481 10 1 0.000362539 0.000100723 -0.000439644 11 1 0.000057808 -0.000228283 -0.001321122 12 1 0.000362539 0.000100723 0.000439644 13 1 -0.000313568 0.000316617 -0.003934841 14 1 0.000325145 -0.000353045 -0.000691424 15 1 0.000325145 -0.000353045 0.000691424 16 1 -0.000313568 0.000316617 0.003934841 ------------------------------------------------------------------- Cartesian Forces: Max 0.025341124 RMS 0.006684952 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 = 0.29028 NET REACTION COORDINATE UP TO THIS POINT = 2.90408 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201473 1.225987 -0.834101 2 6 0 0.416811 -0.030481 -1.373668 3 6 0 -0.185683 -1.197633 -1.294252 4 6 0 -0.185683 -1.197633 1.294252 5 6 0 0.416811 -0.030481 1.373668 6 6 0 -0.201473 1.225987 0.834101 7 1 0 0.323209 2.107814 -1.176112 8 1 0 1.463853 0.008732 -1.616433 9 1 0 1.463853 0.008732 1.616433 10 1 0 -1.236151 1.307037 1.142910 11 1 0 0.323209 2.107814 1.176112 12 1 0 -1.236151 1.307037 -1.142910 13 1 0 0.322580 -2.122286 -1.490899 14 1 0 -1.226583 -1.275968 -1.051255 15 1 0 -1.226583 -1.275968 1.051255 16 1 0 0.322580 -2.122286 1.490899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500706 0.000000 3 C 2.466966 1.315883 0.000000 4 C 3.225533 2.973725 2.588503 0.000000 5 C 2.614427 2.747336 2.973725 1.315883 0.000000 6 C 1.668202 2.614427 3.225533 2.466966 1.500706 7 H 1.081611 2.149441 3.346477 4.157842 3.329031 8 H 2.206143 1.075533 2.068838 3.556455 3.168366 9 H 3.203145 3.168366 3.556455 2.068838 1.075533 10 H 2.232868 3.294602 3.649193 2.720249 2.138805 11 H 2.256960 3.329031 4.157842 3.346477 2.149441 12 H 1.082816 2.138805 2.720249 3.649193 3.294602 13 H 3.452093 2.097205 1.073305 2.978318 3.548277 14 H 2.712523 2.087086 1.071753 2.567296 3.183117 15 H 3.296239 3.183117 2.567296 1.071753 2.087086 16 H 4.109889 3.548277 2.978318 1.073305 2.097205 6 7 8 9 10 6 C 0.000000 7 H 2.256960 0.000000 8 H 3.203145 2.429218 0.000000 9 H 2.206143 3.674987 3.232867 0.000000 10 H 1.082816 2.907011 4.073033 3.033125 0.000000 11 H 1.081611 2.352225 3.674987 2.429218 1.753269 12 H 2.232868 1.753269 3.033125 4.073033 2.285820 13 H 4.109889 4.241796 2.420641 3.936909 4.596394 14 H 3.296239 3.723899 3.034523 4.000683 3.389154 15 H 2.712523 4.337396 4.000683 3.034523 2.584648 16 H 3.452093 5.000669 3.936909 2.420641 3.782987 11 12 13 14 15 11 H 0.000000 12 H 2.907011 0.000000 13 H 5.000669 3.782987 0.000000 14 H 4.337396 2.584648 1.819188 0.000000 15 H 3.723899 3.389154 3.094948 2.102510 0.000000 16 H 4.241796 4.596394 2.981797 3.094948 1.819188 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): 4.5082162 3.7053043 2.3519920 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7414831409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.654572908 A.U. after 11 cycles Convg = 0.2250D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.47D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-03 1.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-05 9.86D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-08 5.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-10 3.67D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-12 1.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-15 1.10D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000273406 -0.001044242 0.013923660 2 6 0.000940438 0.000269984 0.002179194 3 6 -0.000833372 0.000437832 -0.023182492 4 6 -0.000833373 0.000437832 0.023182492 5 6 0.000940438 0.000269984 -0.002179194 6 6 -0.000273406 -0.001044242 -0.013923660 7 1 0.000065967 -0.000214925 0.000943071 8 1 -0.000131118 0.000461947 -0.000541946 9 1 -0.000131118 0.000461947 0.000541946 10 1 0.000269875 0.000032628 -0.000344540 11 1 0.000065967 -0.000214925 -0.000943071 12 1 0.000269875 0.000032628 0.000344540 13 1 -0.000301769 0.000445930 -0.003778181 14 1 0.000263386 -0.000389154 -0.000859967 15 1 0.000263386 -0.000389154 0.000859967 16 1 -0.000301769 0.000445930 0.003778181 ------------------------------------------------------------------- Cartesian Forces: Max 0.023182492 RMS 0.005613361 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 = 0.29016 NET REACTION COORDINATE UP TO THIS POINT = 3.19424 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201638 1.224728 -0.821621 2 6 0 0.417758 -0.030095 -1.371841 3 6 0 -0.186597 -1.196997 -1.318612 4 6 0 -0.186597 -1.196997 1.318612 5 6 0 0.417758 -0.030095 1.371841 6 6 0 -0.201638 1.224728 0.821621 7 1 0 0.324054 2.105247 -1.166140 8 1 0 1.462577 0.014290 -1.623058 9 1 0 1.462577 0.014290 1.623058 10 1 0 -1.233620 1.307061 1.139406 11 1 0 0.324054 2.105247 1.166140 12 1 0 -1.233620 1.307061 -1.139406 13 1 0 0.319724 -2.117503 -1.538846 14 1 0 -1.224256 -1.280935 -1.063054 15 1 0 -1.224256 -1.280935 1.063054 16 1 0 0.319724 -2.117503 1.538846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503654 0.000000 3 C 2.472242 1.315195 0.000000 4 C 3.231961 2.994235 2.637224 0.000000 5 C 2.601828 2.743682 2.994235 1.315195 0.000000 6 C 1.643241 2.601828 3.231961 2.472242 1.503654 7 H 1.081832 2.147273 3.344971 4.164081 3.318104 8 H 2.208409 1.075512 2.068738 3.583352 3.172229 9 H 3.195501 3.172229 3.583352 2.068738 1.075512 10 H 2.217519 3.289589 3.661751 2.720052 2.137537 11 H 2.236707 3.318104 4.164081 3.344971 2.147273 12 H 1.082937 2.137537 2.720052 3.661751 3.289589 13 H 3.457851 2.096371 1.073403 3.044463 3.583152 14 H 2.717054 2.087141 1.071957 2.599253 3.192103 15 H 3.297892 3.192103 2.599253 1.071957 2.087141 16 H 4.124819 3.583152 3.044463 1.073403 2.096371 6 7 8 9 10 6 C 0.000000 7 H 2.236707 0.000000 8 H 3.195501 2.424275 0.000000 9 H 2.208409 3.667146 3.246116 0.000000 10 H 1.082937 2.894648 4.070865 3.028969 0.000000 11 H 1.081832 2.332279 3.667146 2.424275 1.750476 12 H 2.217519 1.750476 3.028969 4.070865 2.278811 13 H 4.124819 4.239168 2.420278 3.980991 4.616660 14 H 3.297892 3.724798 3.034845 4.013960 3.398329 15 H 2.717054 4.339677 4.013960 3.034845 2.589139 16 H 3.457851 5.014836 3.980991 2.420278 3.781544 11 12 13 14 15 11 H 0.000000 12 H 2.894648 0.000000 13 H 5.014836 3.781544 0.000000 14 H 4.339677 2.589139 1.819368 0.000000 15 H 3.724798 3.398329 3.139045 2.126108 0.000000 16 H 4.239168 4.616660 3.077692 3.139045 1.819368 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): 4.5143908 3.6721698 2.3401772 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5888832270 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.657945658 A.U. after 10 cycles Convg = 0.9807D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+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= 5.52D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-03 1.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-05 8.86D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.55D-08 4.92D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-10 3.73D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-12 1.69D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-15 1.11D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093594 -0.001229641 0.008759348 2 6 0.000762799 0.000220290 0.001110121 3 6 -0.000722622 0.000662487 -0.020971802 4 6 -0.000722622 0.000662487 0.020971802 5 6 0.000762799 0.000220290 -0.001110121 6 6 -0.000093594 -0.001229641 -0.008759348 7 1 0.000055886 -0.000188280 0.000594624 8 1 -0.000104935 0.000402408 -0.000452088 9 1 -0.000104935 0.000402408 0.000452088 10 1 0.000182171 -0.000027392 -0.000223043 11 1 0.000055886 -0.000188280 -0.000594624 12 1 0.000182171 -0.000027392 0.000223043 13 1 -0.000279853 0.000541607 -0.003460593 14 1 0.000200148 -0.000381478 -0.000987638 15 1 0.000200148 -0.000381478 0.000987638 16 1 -0.000279853 0.000541607 0.003460593 ------------------------------------------------------------------- Cartesian Forces: Max 0.020971802 RMS 0.004722503 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 = 0.29008 NET REACTION COORDINATE UP TO THIS POINT = 3.48431 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201681 1.223126 -0.812855 2 6 0 0.418699 -0.029725 -1.371133 3 6 0 -0.187559 -1.196011 -1.344116 4 6 0 -0.187559 -1.196011 1.344116 5 6 0 0.418699 -0.029725 1.371133 6 6 0 -0.201681 1.223126 0.812855 7 1 0 0.324749 2.102691 -1.159200 8 1 0 1.461548 0.019703 -1.629438 9 1 0 1.461548 0.019703 1.629438 10 1 0 -1.231681 1.306271 1.136988 11 1 0 0.324749 2.102691 1.159200 12 1 0 -1.231681 1.306271 -1.136988 13 1 0 0.316994 -2.111292 -1.589088 14 1 0 -1.222378 -1.286295 -1.078383 15 1 0 -1.222378 -1.286295 1.078383 16 1 0 0.316994 -2.111292 1.589088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505385 0.000000 3 C 2.476825 1.314725 0.000000 4 C 3.241133 3.016678 2.688231 0.000000 5 C 2.593128 2.742266 3.016678 1.314725 0.000000 6 C 1.625709 2.593128 3.241133 2.476825 1.505385 7 H 1.081997 2.144981 3.343365 4.172587 3.310380 8 H 2.209382 1.075499 2.068555 3.611030 3.177012 9 H 3.190510 3.177012 3.611030 2.068555 1.075499 10 H 2.206739 3.286231 3.675253 2.719285 2.136227 11 H 2.222558 3.310380 4.172587 3.343365 2.144981 12 H 1.082994 2.136227 2.719285 3.675253 3.286231 13 H 3.462644 2.095416 1.073463 3.113839 3.620244 14 H 2.722044 2.087535 1.072201 2.635812 3.205032 15 H 3.303906 3.205032 2.635812 1.072201 2.087535 16 H 4.142064 3.620244 3.113839 1.073463 2.095416 6 7 8 9 10 6 C 0.000000 7 H 2.222558 0.000000 8 H 3.190510 2.419148 0.000000 9 H 2.209382 3.661647 3.258877 0.000000 10 H 1.082994 2.886042 4.069626 3.025103 0.000000 11 H 1.081997 2.318400 3.661647 2.419148 1.748500 12 H 2.206739 1.748500 3.025103 4.069626 2.273976 13 H 4.142064 4.235861 2.419249 4.026170 4.637846 14 H 3.303906 3.726307 3.035251 4.030060 3.410184 15 H 2.722044 4.345758 4.030060 3.035251 2.593246 16 H 3.462644 5.030984 4.026170 2.419249 3.779223 11 12 13 14 15 11 H 0.000000 12 H 2.886042 0.000000 13 H 5.030984 3.779223 0.000000 14 H 4.345758 2.593246 1.819644 0.000000 15 H 3.726307 3.410184 3.188367 2.156766 0.000000 16 H 4.235861 4.637846 3.178175 3.188367 1.819644 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): 4.5225324 3.6293777 2.3249242 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3331902824 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.660844378 A.U. after 10 cycles Convg = 0.9202D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-01 1.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-05 7.87D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.68D-08 4.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-10 3.78D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-12 1.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-15 1.09D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012882 -0.001266701 0.005074749 2 6 0.000654545 0.000101631 -0.000005805 3 6 -0.000608942 0.000820292 -0.018790089 4 6 -0.000608942 0.000820292 0.018790089 5 6 0.000654545 0.000101631 0.000005805 6 6 -0.000012882 -0.001266701 -0.005074749 7 1 0.000032056 -0.000154317 0.000337756 8 1 -0.000065715 0.000326332 -0.000370110 9 1 -0.000065715 0.000326332 0.000370110 10 1 0.000112002 -0.000072715 -0.000123583 11 1 0.000032056 -0.000154317 -0.000337756 12 1 0.000112002 -0.000072715 0.000123583 13 1 -0.000248576 0.000580070 -0.003041375 14 1 0.000137513 -0.000334593 -0.001070105 15 1 0.000137513 -0.000334593 0.001070105 16 1 -0.000248576 0.000580070 0.003041375 ------------------------------------------------------------------- Cartesian Forces: Max 0.018790089 RMS 0.004047899 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 = 0.29014 NET REACTION COORDINATE UP TO THIS POINT = 3.77445 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201669 1.221270 -0.807131 2 6 0 0.419680 -0.029445 -1.371846 3 6 0 -0.188539 -1.194691 -1.370313 4 6 0 -0.188539 -1.194691 1.370313 5 6 0 0.419680 -0.029445 1.371846 6 6 0 -0.201669 1.221270 0.807131 7 1 0 0.325055 2.100307 -1.154786 8 1 0 1.460978 0.024631 -1.635418 9 1 0 1.460978 0.024631 1.635418 10 1 0 -1.230325 1.304698 1.135524 11 1 0 0.325055 2.100307 1.154786 12 1 0 -1.230325 1.304698 -1.135524 13 1 0 0.314474 -2.104064 -1.639356 14 1 0 -1.221098 -1.291443 -1.097084 15 1 0 -1.221098 -1.291443 1.097084 16 1 0 0.314474 -2.104064 1.639356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506409 0.000000 3 C 2.480769 1.314432 0.000000 4 C 3.252431 3.040915 2.740625 0.000000 5 C 2.588108 2.743692 3.040915 1.314432 0.000000 6 C 1.614262 2.588108 3.252431 2.480769 1.506409 7 H 1.082131 2.142876 3.341743 4.182932 3.305854 8 H 2.209615 1.075498 2.068316 3.638965 3.182901 9 H 3.187849 3.182901 3.638965 2.068316 1.075498 10 H 2.199773 3.284716 3.689374 2.717976 2.135018 11 H 2.213428 3.305854 4.182932 3.341743 2.142876 12 H 1.083021 2.135018 2.717976 3.689374 3.284716 13 H 3.466532 2.094438 1.073482 3.184036 3.658202 14 H 2.727093 2.088130 1.072471 2.676488 3.221864 15 H 3.313457 3.221864 2.676488 1.072471 2.088130 16 H 4.160474 3.658202 3.184036 1.073482 2.094438 6 7 8 9 10 6 C 0.000000 7 H 2.213428 0.000000 8 H 3.187849 2.414489 0.000000 9 H 2.209615 3.658413 3.270835 0.000000 10 H 1.083021 2.880576 4.069373 3.021850 0.000000 11 H 1.082131 2.309572 3.658413 2.414489 1.747161 12 H 2.199773 1.747161 3.021850 4.069373 2.271048 13 H 4.160474 4.232216 2.417815 4.070621 4.658972 14 H 3.313457 3.727988 3.035686 4.048722 3.424116 15 H 2.727093 4.354937 4.048722 3.035686 2.596442 16 H 3.466532 5.048176 4.070621 2.417815 3.776229 11 12 13 14 15 11 H 0.000000 12 H 2.880576 0.000000 13 H 5.048176 3.776229 0.000000 14 H 4.354937 2.596442 1.819998 0.000000 15 H 3.727988 3.424116 3.241363 2.194168 0.000000 16 H 4.232216 4.658972 3.278712 3.241363 1.819998 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): 4.5322028 3.5789233 2.3068523 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9842649795 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.663362083 A.U. after 10 cycles Convg = 0.8494D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-01 1.44D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-03 1.21D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-05 7.02D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.80D-08 4.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-10 3.74D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-12 1.76D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-15 1.05D-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 0.000008616 -0.001252362 0.002834277 2 6 0.000589273 -0.000004280 -0.000943629 3 6 -0.000509676 0.000929573 -0.016710086 4 6 -0.000509676 0.000929573 0.016710086 5 6 0.000589273 -0.000004280 0.000943629 6 6 0.000008616 -0.001252362 -0.002834277 7 1 0.000003309 -0.000122063 0.000182994 8 1 -0.000025273 0.000253381 -0.000299741 9 1 -0.000025273 0.000253381 0.000299741 10 1 0.000063767 -0.000102614 -0.000065210 11 1 0.000003309 -0.000122063 -0.000182994 12 1 0.000063767 -0.000102614 0.000065210 13 1 -0.000210785 0.000561924 -0.002596153 14 1 0.000080768 -0.000263560 -0.001106113 15 1 0.000080768 -0.000263560 0.001106113 16 1 -0.000210785 0.000561924 0.002596153 ------------------------------------------------------------------- Cartesian Forces: Max 0.016710086 RMS 0.003534425 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 = 0.29028 NET REACTION COORDINATE UP TO THIS POINT = 4.06473 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201650 1.219171 -0.803466 2 6 0 0.420729 -0.029260 -1.373986 3 6 0 -0.189518 -1.193051 -1.396854 4 6 0 -0.189518 -1.193051 1.396854 5 6 0 0.420729 -0.029260 1.373986 6 6 0 -0.201650 1.219171 0.803466 7 1 0 0.324835 2.098142 -1.152016 8 1 0 1.460969 0.028963 -1.640889 9 1 0 1.460969 0.028963 1.640889 10 1 0 -1.229458 1.302421 1.134613 11 1 0 0.324835 2.098142 1.152016 12 1 0 -1.229458 1.302421 -1.134613 13 1 0 0.312180 -2.096271 -1.688124 14 1 0 -1.220495 -1.295865 -1.118801 15 1 0 -1.220495 -1.295865 1.118801 16 1 0 0.312180 -2.096271 1.688124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507126 0.000000 3 C 2.484163 1.314281 0.000000 4 C 3.265021 3.066654 2.793707 0.000000 5 C 2.585968 2.747973 3.066654 1.314281 0.000000 6 C 1.606932 2.585968 3.265021 2.484163 1.507126 7 H 1.082250 2.141099 3.340128 4.194430 3.303894 8 H 2.209564 1.075512 2.068086 3.666785 3.189822 9 H 3.186812 3.189822 3.666785 2.068086 1.075512 10 H 2.195328 3.284746 3.703670 2.716178 2.133961 11 H 2.207642 3.303894 4.194430 3.340128 2.141099 12 H 1.083040 2.133961 2.716178 3.703670 3.284746 13 H 3.469697 2.093562 1.073474 3.253398 3.696057 14 H 2.731828 2.088785 1.072752 2.720662 3.242205 15 H 3.325441 3.242205 2.720662 1.072752 2.088785 16 H 4.179018 3.696057 3.253398 1.073474 2.093562 6 7 8 9 10 6 C 0.000000 7 H 2.207642 0.000000 8 H 3.186812 2.410664 0.000000 9 H 2.209564 3.656859 3.281779 0.000000 10 H 1.083040 2.877093 4.069828 3.019339 0.000000 11 H 1.082250 2.304031 3.656859 2.410664 1.746224 12 H 2.195328 1.746224 3.019339 4.069828 2.269225 13 H 4.179018 4.228554 2.416313 4.113231 4.679273 14 H 3.325441 3.729401 3.036115 4.069559 3.439338 15 H 2.731828 4.366227 4.069559 3.036115 2.598349 16 H 3.469697 5.065536 4.113231 2.416313 3.772815 11 12 13 14 15 11 H 0.000000 12 H 2.877093 0.000000 13 H 5.065536 3.772815 0.000000 14 H 4.366227 2.598349 1.820405 0.000000 15 H 3.729401 3.439338 3.296752 2.237602 0.000000 16 H 4.228554 4.679273 3.376248 3.296752 1.820405 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): 4.5432295 3.5233845 2.2868742 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5679829737 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.665565889 A.U. after 10 cycles Convg = 0.7774D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.42D+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= 5.08D-01 1.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.05D-03 1.18D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-05 6.32D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.91D-08 4.64D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.46D-10 3.67D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-12 1.76D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-15 1.03D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003835 -0.001240550 0.001605668 2 6 0.000544988 -0.000070216 -0.001580333 3 6 -0.000429799 0.001011838 -0.014777586 4 6 -0.000429799 0.001011838 0.014777586 5 6 0.000544988 -0.000070216 0.001580333 6 6 0.000003835 -0.001240550 -0.001605668 7 1 -0.000022654 -0.000097033 0.000103091 8 1 0.000008110 0.000193072 -0.000238063 9 1 0.000008110 0.000193072 0.000238063 10 1 0.000033369 -0.000120953 -0.000039704 11 1 -0.000022654 -0.000097033 -0.000103091 12 1 0.000033369 -0.000120953 0.000039704 13 1 -0.000172253 0.000509770 -0.002181528 14 1 0.000034405 -0.000185927 -0.001101920 15 1 0.000034405 -0.000185927 0.001101920 16 1 -0.000172253 0.000509770 0.002181528 ------------------------------------------------------------------- Cartesian Forces: Max 0.014777586 RMS 0.003115369 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 = 0.29039 NET REACTION COORDINATE UP TO THIS POINT = 4.35512 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201653 1.216791 -0.801048 2 6 0 0.421866 -0.029144 -1.377337 3 6 0 -0.190494 -1.191082 -1.423534 4 6 0 -0.190494 -1.191082 1.423534 5 6 0 0.421866 -0.029144 1.377337 6 6 0 -0.201653 1.216791 0.801048 7 1 0 0.324054 2.096149 -1.150139 8 1 0 1.461542 0.032716 -1.645718 9 1 0 1.461542 0.032716 1.645718 10 1 0 -1.228972 1.299496 1.133902 11 1 0 0.324054 2.096149 1.150139 12 1 0 -1.228972 1.299496 -1.133902 13 1 0 0.310097 -2.088228 -1.734738 14 1 0 -1.220583 -1.299240 -1.143151 15 1 0 -1.220583 -1.299240 1.143151 16 1 0 0.310097 -2.088228 1.734738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507726 0.000000 3 C 2.487060 1.314237 0.000000 4 C 3.278222 3.093535 2.847067 0.000000 5 C 2.585825 2.754673 3.093535 1.314237 0.000000 6 C 1.602097 2.585825 3.278222 2.487060 1.507726 7 H 1.082359 2.139639 3.338471 4.206475 3.303720 8 H 2.209461 1.075538 2.067914 3.694213 3.197438 9 H 3.186678 3.197438 3.694213 2.067914 1.075538 10 H 2.192318 3.285859 3.717781 2.713909 2.133028 11 H 2.203808 3.303720 4.206475 3.338471 2.139639 12 H 1.083059 2.133028 2.713909 3.717781 3.285859 13 H 3.472293 2.092858 1.073457 3.321165 3.733273 14 H 2.735995 2.089408 1.073031 2.767788 3.265523 15 H 3.338943 3.265523 2.767788 1.073031 2.089408 16 H 4.197053 3.733273 3.321165 1.073457 2.092858 6 7 8 9 10 6 C 0.000000 7 H 2.203808 0.000000 8 H 3.186678 2.407744 0.000000 9 H 2.209461 3.656289 3.291436 0.000000 10 H 1.083059 2.874611 4.070612 3.017541 0.000000 11 H 1.082359 2.300278 3.656289 2.407744 1.745511 12 H 2.192318 1.745511 3.017541 4.070612 2.267804 13 H 4.197053 4.225040 2.414986 4.153518 4.698351 14 H 3.338943 3.730230 3.036524 4.092150 3.455209 15 H 2.735995 4.378783 4.092150 3.036524 2.598766 16 H 3.472293 5.082491 4.153518 2.414986 3.769139 11 12 13 14 15 11 H 0.000000 12 H 2.874611 0.000000 13 H 5.082491 3.769139 0.000000 14 H 4.378783 2.598766 1.820839 0.000000 15 H 3.730230 3.455209 3.353763 2.286302 0.000000 16 H 4.225040 4.698351 3.469476 3.353763 1.820839 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): 4.5556862 3.4649848 2.2658369 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1120769459 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.667501325 A.U. after 10 cycles Convg = 0.7060D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-01 1.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-03 1.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-05 5.81D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-08 4.72D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-10 3.59D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-12 1.82D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-15 1.00D-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 -0.000012226 -0.001235064 0.000953614 2 6 0.000511923 -0.000107021 -0.001908018 3 6 -0.000366611 0.001075589 -0.013015935 4 6 -0.000366611 0.001075589 0.013015935 5 6 0.000511923 -0.000107021 0.001908018 6 6 -0.000012226 -0.001235064 -0.000953614 7 1 -0.000042542 -0.000079788 0.000064964 8 1 0.000032665 0.000145162 -0.000180084 9 1 0.000032665 0.000145162 0.000180084 10 1 0.000014565 -0.000132018 -0.000031190 11 1 -0.000042542 -0.000079788 -0.000064964 12 1 0.000014565 -0.000132018 0.000031190 13 1 -0.000137490 0.000447013 -0.001822774 14 1 -0.000000284 -0.000113873 -0.001068910 15 1 -0.000000284 -0.000113873 0.001068910 16 1 -0.000137490 0.000447013 0.001822774 ------------------------------------------------------------------- Cartesian Forces: Max 0.013015935 RMS 0.002752553 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 = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 4.64557 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201700 1.214103 -0.799368 2 6 0 0.423108 -0.029081 -1.381569 3 6 0 -0.191467 -1.188768 -1.450245 4 6 0 -0.191467 -1.188768 1.450245 5 6 0 0.423108 -0.029081 1.381569 6 6 0 -0.201700 1.214103 0.799368 7 1 0 0.322730 2.094253 -1.148703 8 1 0 1.462700 0.035918 -1.649671 9 1 0 1.462700 0.035918 1.649671 10 1 0 -1.228791 1.295945 1.133201 11 1 0 0.322730 2.094253 1.148703 12 1 0 -1.228791 1.295945 -1.133201 13 1 0 0.308203 -2.080093 -1.779090 14 1 0 -1.221345 -1.301414 -1.169829 15 1 0 -1.221345 -1.301414 1.169829 16 1 0 0.308203 -2.080093 1.779090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508261 0.000000 3 C 2.489484 1.314265 0.000000 4 C 3.291603 3.121177 2.900489 0.000000 5 C 2.586963 2.763138 3.121177 1.314265 0.000000 6 C 1.598736 2.586963 3.291603 2.489484 1.508261 7 H 1.082463 2.138422 3.336697 4.218667 3.304678 8 H 2.209380 1.075571 2.067823 3.720968 3.205213 9 H 3.186869 3.205213 3.720968 2.067823 1.075571 10 H 2.190077 3.287634 3.731492 2.711154 2.132171 11 H 2.201061 3.304678 4.218667 3.336697 2.138422 12 H 1.083078 2.132171 2.711154 3.731492 3.287634 13 H 3.474418 2.092337 1.073438 3.387143 3.769565 14 H 2.739478 2.089950 1.073299 2.817468 3.291305 15 H 3.353391 3.291305 2.817468 1.073299 2.089950 16 H 4.214282 3.769565 3.387143 1.073438 2.092337 6 7 8 9 10 6 C 0.000000 7 H 2.201061 0.000000 8 H 3.186869 2.405669 0.000000 9 H 2.209380 3.656114 3.299342 0.000000 10 H 1.083078 2.872559 4.071384 3.016377 0.000000 11 H 1.082463 2.297405 3.656114 2.405669 1.744922 12 H 2.190077 1.744922 3.016377 4.071384 2.266403 13 H 4.214282 4.221701 2.413942 4.191273 4.716081 14 H 3.353391 3.730303 3.036907 4.116082 3.471351 15 H 2.739478 4.392073 4.116082 3.036907 2.597627 16 H 3.474418 5.098759 4.191273 2.413942 3.765256 11 12 13 14 15 11 H 0.000000 12 H 2.872559 0.000000 13 H 5.098759 3.765256 0.000000 14 H 4.392073 2.597627 1.821279 0.000000 15 H 3.730303 3.471351 3.412035 2.339658 0.000000 16 H 4.221701 4.716081 3.558181 3.412035 1.821279 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): 4.5696943 3.4053556 2.2443857 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6385986330 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.669202492 A.U. after 10 cycles Convg = 0.5985D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-03 1.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-05 5.69D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.08D-08 4.78D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-10 3.63D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-12 1.85D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-15 9.81D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035415 -0.001220010 0.000597547 2 6 0.000486679 -0.000133969 -0.001983022 3 6 -0.000315333 0.001120848 -0.011434071 4 6 -0.000315333 0.001120848 0.011434071 5 6 0.000486679 -0.000133969 0.001983022 6 6 -0.000035415 -0.001220010 -0.000597547 7 1 -0.000056380 -0.000068298 0.000046093 8 1 0.000049999 0.000105755 -0.000122107 9 1 0.000049999 0.000105755 0.000122107 10 1 0.000002654 -0.000138361 -0.000028518 11 1 -0.000056380 -0.000068298 -0.000046093 12 1 0.000002654 -0.000138361 0.000028518 13 1 -0.000107818 0.000386652 -0.001522683 14 1 -0.000024386 -0.000052617 -0.001019237 15 1 -0.000024386 -0.000052617 0.001019237 16 1 -0.000107818 0.000386652 0.001522683 ------------------------------------------------------------------- Cartesian Forces: Max 0.011434071 RMS 0.002429918 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 4.93604 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201820 1.211105 -0.798139 2 6 0 0.424478 -0.029080 -1.386326 3 6 0 -0.192442 -1.186095 -1.476936 4 6 0 -0.192442 -1.186095 1.476936 5 6 0 0.424478 -0.029080 1.386326 6 6 0 -0.201820 1.211105 0.798139 7 1 0 0.320896 2.092389 -1.147492 8 1 0 1.464460 0.038545 -1.652403 9 1 0 1.464460 0.038545 1.652403 10 1 0 -1.228867 1.291773 1.132453 11 1 0 0.320896 2.092389 1.147492 12 1 0 -1.228867 1.291773 -1.132453 13 1 0 0.306501 -2.071930 -1.821296 14 1 0 -1.222763 -1.302325 -1.198661 15 1 0 -1.222763 -1.302325 1.198661 16 1 0 0.306501 -2.071930 1.821296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508732 0.000000 3 C 2.491470 1.314338 0.000000 4 C 3.304939 3.149213 2.953873 0.000000 5 C 2.588859 2.772652 3.149213 1.314338 0.000000 6 C 1.596277 2.588859 3.304939 2.491470 1.508732 7 H 1.082562 2.137382 3.334742 4.230792 3.306296 8 H 2.209333 1.075609 2.067815 3.746710 3.212477 9 H 3.186933 3.212477 3.746710 2.067815 1.075609 10 H 2.188268 3.289749 3.744718 2.707891 2.131350 11 H 2.198948 3.306296 4.230792 3.334742 2.137382 12 H 1.083098 2.131350 2.707891 3.744718 3.289749 13 H 3.476142 2.091974 1.073421 3.451374 3.804733 14 H 2.742276 2.090400 1.073549 2.869476 3.319144 15 H 3.368511 3.319144 2.869476 1.073549 2.090400 16 H 4.230620 3.804733 3.451374 1.073421 2.091974 6 7 8 9 10 6 C 0.000000 7 H 2.198948 0.000000 8 H 3.186933 2.404361 0.000000 9 H 2.209333 3.655876 3.304806 0.000000 10 H 1.083098 2.870697 4.071857 3.015782 0.000000 11 H 1.082562 2.294984 3.655876 2.404361 1.744414 12 H 2.188268 1.744414 3.015782 4.071857 2.264906 13 H 4.230620 4.218504 2.413193 4.226294 4.732492 14 H 3.368511 3.729556 3.037266 4.140975 3.487617 15 H 2.742276 4.405838 4.140975 3.037266 2.594950 16 H 3.476142 5.114241 4.226294 2.413193 3.761165 11 12 13 14 15 11 H 0.000000 12 H 2.870697 0.000000 13 H 5.114241 3.761165 0.000000 14 H 4.405838 2.594950 1.821707 0.000000 15 H 3.729556 3.487617 3.471467 2.397323 0.000000 16 H 4.218504 4.732492 3.642592 3.471467 1.821707 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): 4.5852908 3.3456357 2.2229729 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1627580762 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.670697742 A.U. after 10 cycles Convg = 0.5454D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.74D-01 1.38D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-03 1.11D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 5.56D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.14D-08 4.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-10 3.67D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-12 1.85D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-15 9.62D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064225 -0.001183925 0.000391245 2 6 0.000466406 -0.000163950 -0.001878518 3 6 -0.000271482 0.001147638 -0.010030526 4 6 -0.000271482 0.001147638 0.010030526 5 6 0.000466406 -0.000163950 0.001878518 6 6 -0.000064225 -0.001183925 -0.000391245 7 1 -0.000065303 -0.000060329 0.000035063 8 1 0.000061846 0.000071324 -0.000062624 9 1 0.000061846 0.000071324 0.000062624 10 1 -0.000005173 -0.000141057 -0.000026641 11 1 -0.000065303 -0.000060329 -0.000035063 12 1 -0.000005173 -0.000141057 0.000026641 13 1 -0.000082443 0.000332902 -0.001274020 14 1 -0.000039625 -0.000002604 -0.000962948 15 1 -0.000039625 -0.000002604 0.000962948 16 1 -0.000082443 0.000332902 0.001274020 ------------------------------------------------------------------- Cartesian Forces: Max 0.010030526 RMS 0.002141325 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 5.22653 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202043 1.207829 -0.797202 2 6 0 0.425994 -0.029168 -1.391259 3 6 0 -0.193419 -1.183054 -1.503587 4 6 0 -0.193419 -1.183054 1.503587 5 6 0 0.425994 -0.029168 1.391259 6 6 0 -0.202043 1.207829 0.797202 7 1 0 0.318586 2.090516 -1.146430 8 1 0 1.466863 0.040515 -1.653470 9 1 0 1.466863 0.040515 1.653470 10 1 0 -1.229178 1.286991 1.131668 11 1 0 0.318586 2.090516 1.146430 12 1 0 -1.229178 1.286991 -1.131668 13 1 0 0.305022 -2.063768 -1.861493 14 1 0 -1.224827 -1.301946 -1.229611 15 1 0 -1.224827 -1.301946 1.229611 16 1 0 0.305022 -2.063768 1.861493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509138 0.000000 3 C 2.493066 1.314436 0.000000 4 C 3.318137 3.177304 3.007174 0.000000 5 C 2.591130 2.782518 3.177304 1.314436 0.000000 6 C 1.594405 2.591130 3.318137 2.493066 1.509138 7 H 1.082658 2.136478 3.332562 4.242759 3.308242 8 H 2.209313 1.075649 2.067879 3.771030 3.218484 9 H 3.186482 3.218484 3.771030 2.067879 1.075649 10 H 2.186736 3.291964 3.757458 2.704116 2.130553 11 H 2.197247 3.308242 4.242759 3.332562 2.136478 12 H 1.083116 2.130553 2.704116 3.757458 3.291964 13 H 3.477525 2.091734 1.073404 3.513952 3.838571 14 H 2.744456 2.090767 1.073779 2.923749 3.348751 15 H 3.384233 3.348751 2.923749 1.073779 2.090767 16 H 4.246072 3.838571 3.513952 1.073404 2.091734 6 7 8 9 10 6 C 0.000000 7 H 2.197247 0.000000 8 H 3.186482 2.403775 0.000000 9 H 2.209313 3.655200 3.306939 0.000000 10 H 1.083116 2.868964 4.071773 3.015729 0.000000 11 H 1.082658 2.292860 3.655200 2.403775 1.743973 12 H 2.186736 1.743973 3.015729 4.071773 2.263336 13 H 4.246072 4.215397 2.412708 4.258268 4.747669 14 H 3.384233 3.727981 3.037607 4.166480 3.504034 15 H 2.744456 4.420011 4.166480 3.037607 2.590793 16 H 3.477525 5.128924 4.258268 2.412708 3.756860 11 12 13 14 15 11 H 0.000000 12 H 2.868964 0.000000 13 H 5.128924 3.756860 0.000000 14 H 4.420011 2.590793 1.822110 0.000000 15 H 3.727981 3.504034 3.532100 2.459222 0.000000 16 H 4.215397 4.747669 3.722985 3.532100 1.822110 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): 4.6024120 3.2866367 2.2019161 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6946681316 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.672012169 A.U. after 10 cycles Convg = 0.4333D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.37D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-03 1.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-05 5.44D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.18D-08 4.85D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-10 3.68D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-12 1.83D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-15 9.44D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.36 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 -0.000096808 -0.001125588 0.000264815 2 6 0.000447911 -0.000201872 -0.001660581 3 6 -0.000231754 0.001158985 -0.008796652 4 6 -0.000231754 0.001158985 0.008796652 5 6 0.000447911 -0.000201872 0.001660581 6 6 -0.000096808 -0.001125588 -0.000264815 7 1 -0.000070428 -0.000054379 0.000027145 8 1 0.000068804 0.000039688 -0.000001961 9 1 0.000068804 0.000039688 0.000001961 10 1 -0.000010452 -0.000140627 -0.000024045 11 1 -0.000070428 -0.000054379 -0.000027145 12 1 -0.000010452 -0.000140627 0.000024045 13 1 -0.000060081 0.000285857 -0.001067598 14 1 -0.000047193 0.000037935 -0.000906932 15 1 -0.000047193 0.000037935 0.000906932 16 1 -0.000060081 0.000285857 0.001067598 ------------------------------------------------------------------- Cartesian Forces: Max 0.008796652 RMS 0.001884256 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 5.51702 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202403 1.204322 -0.796466 2 6 0 0.427669 -0.029387 -1.396043 3 6 0 -0.194390 -1.179642 -1.530181 4 6 0 -0.194390 -1.179642 1.530181 5 6 0 0.427669 -0.029387 1.396043 6 6 0 -0.202403 1.204322 0.796466 7 1 0 0.315835 2.088605 -1.145502 8 1 0 1.469955 0.041698 -1.652364 9 1 0 1.469955 0.041698 1.652364 10 1 0 -1.229711 1.281626 1.130888 11 1 0 0.315835 2.088605 1.145502 12 1 0 -1.229711 1.281626 -1.130888 13 1 0 0.303824 -2.055632 -1.899757 14 1 0 -1.227532 -1.300246 -1.262743 15 1 0 -1.227532 -1.300246 1.262743 16 1 0 0.303824 -2.055632 1.899757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509478 0.000000 3 C 2.494331 1.314548 0.000000 4 C 3.331162 3.205125 3.060361 0.000000 5 C 2.593478 2.792086 3.205125 1.314548 0.000000 6 C 1.592933 2.593478 3.331162 2.494331 1.509478 7 H 1.082752 2.135689 3.330127 4.254533 3.310264 8 H 2.209307 1.075692 2.068006 3.793456 3.222452 9 H 3.185161 3.222452 3.793456 2.068006 1.075692 10 H 2.185413 3.294092 3.769750 2.699846 2.129782 11 H 2.195852 3.310264 4.254533 3.330127 2.135689 12 H 1.083132 2.129782 2.699846 3.769750 3.294092 13 H 3.478623 2.091586 1.073388 3.574919 3.870827 14 H 2.746119 2.091062 1.073988 2.980326 3.379928 15 H 3.400602 3.379928 2.980326 1.073988 2.091062 16 H 4.260656 3.870827 3.574919 1.073388 2.091586 6 7 8 9 10 6 C 0.000000 7 H 2.195852 0.000000 8 H 3.185161 2.403899 0.000000 9 H 2.209307 3.653748 3.304728 0.000000 10 H 1.083132 2.867382 4.070886 3.016216 0.000000 11 H 1.082752 2.291004 3.653748 2.403899 1.743601 12 H 2.185413 1.743601 3.016216 4.070886 2.261775 13 H 4.260656 4.212333 2.412438 4.286750 4.761705 14 H 3.400602 3.725593 3.037936 4.192266 3.520729 15 H 2.746119 4.434629 4.192266 3.037936 2.585238 16 H 3.478623 5.142805 4.286750 2.412438 3.752357 11 12 13 14 15 11 H 0.000000 12 H 2.867382 0.000000 13 H 5.142805 3.752357 0.000000 14 H 4.434629 2.585238 1.822484 0.000000 15 H 3.725593 3.520729 3.594032 2.525485 0.000000 16 H 4.212333 4.761705 3.799515 3.594032 1.822484 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): 4.6209343 3.2289734 2.1814546 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2414717195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.673168834 A.U. after 9 cycles Convg = 0.8968D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-03 1.08D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-05 5.32D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-08 4.87D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-10 3.65D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-12 1.80D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-15 9.24D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.46 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 -0.000130898 -0.001050392 0.000184485 2 6 0.000428771 -0.000247732 -0.001381343 3 6 -0.000194236 0.001159721 -0.007720153 4 6 -0.000194236 0.001159721 0.007720153 5 6 0.000428771 -0.000247732 0.001381343 6 6 -0.000130898 -0.001050392 -0.000184485 7 1 -0.000072647 -0.000049638 0.000020671 8 1 0.000070339 0.000009767 0.000058345 9 1 0.000070339 0.000009767 -0.000058345 10 1 -0.000014012 -0.000137594 -0.000020616 11 1 -0.000072647 -0.000049638 -0.000020671 12 1 -0.000014012 -0.000137594 0.000020616 13 1 -0.000039958 0.000244552 -0.000895622 14 1 -0.000047359 0.000071317 -0.000855059 15 1 -0.000047359 0.000071317 0.000855059 16 1 -0.000039958 0.000244552 0.000895622 ------------------------------------------------------------------- Cartesian Forces: Max 0.007720153 RMS 0.001657426 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 5.80750 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202934 1.200639 -0.795870 2 6 0 0.429507 -0.029786 -1.400382 3 6 0 -0.195340 -1.175857 -1.556689 4 6 0 -0.195340 -1.175857 1.556689 5 6 0 0.429507 -0.029786 1.400382 6 6 0 -0.202934 1.200639 0.795870 7 1 0 0.312688 2.086638 -1.144717 8 1 0 1.473765 0.041938 -1.648575 9 1 0 1.473765 0.041938 1.648575 10 1 0 -1.230462 1.275724 1.130162 11 1 0 0.312688 2.086638 1.144717 12 1 0 -1.230462 1.275724 -1.130162 13 1 0 0.302983 -2.047554 -1.936093 14 1 0 -1.230860 -1.297177 -1.298162 15 1 0 -1.230860 -1.297177 1.298162 16 1 0 0.302983 -2.047554 1.936093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509755 0.000000 3 C 2.495323 1.314665 0.000000 4 C 3.343998 3.232364 3.113378 0.000000 5 C 2.595660 2.800763 3.232364 1.314665 0.000000 6 C 1.591741 2.595660 3.343998 2.495323 1.509755 7 H 1.082845 2.135009 3.327414 4.266094 3.312163 8 H 2.209301 1.075741 2.068182 3.813483 3.223625 9 H 3.182644 3.223625 3.813483 2.068182 1.075741 10 H 2.184274 3.295983 3.781652 2.695116 2.129054 11 H 2.194707 3.312163 4.266094 3.327414 2.135009 12 H 1.083145 2.129054 2.695116 3.781652 3.295983 13 H 3.479485 2.091503 1.073373 3.634241 3.901213 14 H 2.747365 2.091303 1.074177 3.039275 3.412512 15 H 3.417703 3.412512 3.039275 1.074177 2.091303 16 H 4.274381 3.901213 3.634241 1.073373 2.091503 6 7 8 9 10 6 C 0.000000 7 H 2.194707 0.000000 8 H 3.182644 2.404740 0.000000 9 H 2.209301 3.651217 3.297150 0.000000 10 H 1.083145 2.866002 4.068962 3.017255 0.000000 11 H 1.082845 2.289435 3.651217 2.404740 1.743303 12 H 2.184274 1.743303 3.017255 4.068962 2.260324 13 H 4.274381 4.209265 2.412337 4.311212 4.774678 14 H 3.417703 3.722404 3.038258 4.217995 3.537878 15 H 2.747365 4.449765 4.217995 3.038258 2.578381 16 H 3.479485 5.155874 4.311212 2.412337 3.747687 11 12 13 14 15 11 H 0.000000 12 H 2.866002 0.000000 13 H 5.155874 3.747687 0.000000 14 H 4.449765 2.578381 1.822826 0.000000 15 H 3.722404 3.537878 3.657341 2.596324 0.000000 16 H 4.209265 4.774678 3.872186 3.657341 1.822826 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): 4.6407169 3.1731446 2.1617849 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8088085443 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.674189377 A.U. after 9 cycles Convg = 0.8894D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-03 1.07D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-05 5.19D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-08 4.88D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-10 3.60D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.89D-13 1.75D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-15 9.01D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164205 -0.000965869 0.000132656 2 6 0.000407809 -0.000299405 -0.001079847 3 6 -0.000158153 0.001154562 -0.006787813 4 6 -0.000158153 0.001154562 0.006787813 5 6 0.000407809 -0.000299405 0.001079847 6 6 -0.000164205 -0.000965869 -0.000132656 7 1 -0.000072665 -0.000045676 0.000015143 8 1 0.000065223 -0.000018796 0.000116141 9 1 0.000065223 -0.000018796 -0.000116141 10 1 -0.000016310 -0.000132577 -0.000016633 11 1 -0.000072665 -0.000045676 -0.000015143 12 1 -0.000016310 -0.000132577 0.000016633 13 1 -0.000022035 0.000208184 -0.000752260 14 1 -0.000039664 0.000099576 -0.000808906 15 1 -0.000039664 0.000099576 0.000808906 16 1 -0.000022035 0.000208184 0.000752260 ------------------------------------------------------------------- Cartesian Forces: Max 0.006787813 RMS 0.001459898 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 = 0.29047 NET REACTION COORDINATE UP TO THIS POINT = 6.09797 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203661 1.196837 -0.795372 2 6 0 0.431495 -0.030411 -1.404020 3 6 0 -0.196243 -1.171697 -1.583062 4 6 0 -0.196243 -1.171697 1.583062 5 6 0 0.431495 -0.030411 1.404020 6 6 0 -0.203661 1.196837 0.795372 7 1 0 0.309195 2.084602 -1.144093 8 1 0 1.478279 0.041071 -1.641661 9 1 0 1.478279 0.041071 1.641661 10 1 0 -1.231424 1.269352 1.129540 11 1 0 0.309195 2.084602 1.144093 12 1 0 -1.231424 1.269352 -1.129540 13 1 0 0.302567 -2.039576 -1.970454 14 1 0 -1.234762 -1.292681 -1.335946 15 1 0 -1.234762 -1.292681 1.335946 16 1 0 0.302567 -2.039576 1.970454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509972 0.000000 3 C 2.496089 1.314779 0.000000 4 C 3.356628 3.258719 3.166123 0.000000 5 C 2.597477 2.808041 3.258719 1.314779 0.000000 6 C 1.590744 2.597477 3.356628 2.496089 1.509972 7 H 1.082938 2.134432 3.324401 4.277419 3.313777 8 H 2.209281 1.075797 2.068397 3.830622 3.221341 9 H 3.178655 3.221341 3.830622 2.068397 1.075797 10 H 2.183310 3.297517 3.793221 2.689982 2.128386 11 H 2.193780 3.313777 4.277419 3.324401 2.134432 12 H 1.083155 2.128386 2.689982 3.793221 3.297517 13 H 3.480151 2.091461 1.073359 3.691815 3.929432 14 H 2.748288 2.091500 1.074348 3.100607 3.446325 15 H 3.435605 3.446325 3.100607 1.074348 2.091500 16 H 4.287240 3.929432 3.691815 1.073359 2.091461 6 7 8 9 10 6 C 0.000000 7 H 2.193780 0.000000 8 H 3.178655 2.406315 0.000000 9 H 2.209281 3.647355 3.283321 0.000000 10 H 1.083155 2.864882 4.065799 3.018847 0.000000 11 H 1.082938 2.288185 3.647355 2.406315 1.743087 12 H 2.183310 1.743087 3.018847 4.065799 2.259081 13 H 4.287240 4.206157 2.412363 4.331138 4.786658 14 H 3.435605 3.718420 3.038576 4.243304 3.555650 15 H 2.748288 4.465471 4.243304 3.038576 2.570336 16 H 3.480151 5.168102 4.331138 2.412363 3.742896 11 12 13 14 15 11 H 0.000000 12 H 2.864882 0.000000 13 H 5.168102 3.742896 0.000000 14 H 4.465471 2.570336 1.823138 0.000000 15 H 3.718420 3.555650 3.722031 2.671893 0.000000 16 H 4.206157 4.786658 3.940907 3.722031 1.823138 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): 4.6616310 3.1195640 2.1430712 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4014551614 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 390499 trying DSYEV. SCF Done: E(RHF) = -231.675094176 A.U. after 10 cycles Convg = 0.5146D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-03 1.06D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-05 5.07D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-08 4.88D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.21D-10 3.54D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.59D-13 1.70D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-15 8.72D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194506 -0.000878965 0.000099427 2 6 0.000384685 -0.000353951 -0.000784651 3 6 -0.000123378 0.001146756 -0.005986724 4 6 -0.000123378 0.001146756 0.005986724 5 6 0.000384685 -0.000353951 0.000784651 6 6 -0.000194506 -0.000878965 -0.000099427 7 1 -0.000071044 -0.000042302 0.000010446 8 1 0.000052159 -0.000045844 0.000168971 9 1 0.000052159 -0.000045844 -0.000168971 10 1 -0.000017618 -0.000126206 -0.000012419 11 1 -0.000071044 -0.000042302 -0.000010446 12 1 -0.000017618 -0.000126206 0.000012419 13 1 -0.000006794 0.000176442 -0.000633344 14 1 -0.000023504 0.000124071 -0.000768348 15 1 -0.000023504 0.000124071 0.000768348 16 1 -0.000006794 0.000176442 0.000633344 ------------------------------------------------------------------- Cartesian Forces: Max 0.005986724 RMS 0.001290602 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 = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 6.38842 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204603 1.192969 -0.794938 2 6 0 0.433608 -0.031307 -1.406764 3 6 0 -0.197069 -1.167170 -1.609226 4 6 0 -0.197069 -1.167170 1.609226 5 6 0 0.433608 -0.031307 1.406764 6 6 0 -0.204603 1.192969 0.794938 7 1 0 0.305427 2.082482 -1.143639 8 1 0 1.483419 0.038958 -1.631337 9 1 0 1.483419 0.038958 1.631337 10 1 0 -1.232585 1.262598 1.129066 11 1 0 0.305427 2.082482 1.143639 12 1 0 -1.232585 1.262598 -1.129066 13 1 0 0.302623 -2.031742 -2.002792 14 1 0 -1.239134 -1.286712 -1.376074 15 1 0 -1.239134 -1.286712 1.376074 16 1 0 0.302623 -2.031742 2.002792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510131 0.000000 3 C 2.496672 1.314886 0.000000 4 C 3.369023 3.283920 3.218451 0.000000 5 C 2.598780 2.813528 3.283920 1.314886 0.000000 6 C 1.589877 2.598780 3.369023 2.496672 1.510131 7 H 1.083031 2.133957 3.321071 4.288473 3.314980 8 H 2.209236 1.075860 2.068640 3.844480 3.215135 9 H 3.173007 3.215135 3.844480 2.068640 1.075860 10 H 2.182519 3.298609 3.804511 2.684514 2.127793 11 H 2.193045 3.314980 4.288473 3.321071 2.133957 12 H 1.083160 2.127793 2.684514 3.804511 3.298609 13 H 3.480654 2.091446 1.073347 3.747513 3.955246 14 H 2.748962 2.091661 1.074500 3.164206 3.481133 15 H 3.454325 3.481133 3.164206 1.074500 2.091661 16 H 4.299225 3.955246 3.747513 1.073347 2.091446 6 7 8 9 10 6 C 0.000000 7 H 2.193045 0.000000 8 H 3.173007 2.408632 0.000000 9 H 2.209236 3.641998 3.262673 0.000000 10 H 1.083160 2.864066 4.061255 3.020968 0.000000 11 H 1.083031 2.287277 3.641998 2.408632 1.742958 12 H 2.182519 1.742958 3.020968 4.061255 2.258132 13 H 4.299225 4.202975 2.412480 4.346144 4.797716 14 H 3.454325 3.713646 3.038891 4.267811 3.574178 15 H 2.748962 4.481751 4.267811 3.038891 2.561257 16 H 3.480654 5.179467 4.346144 2.412480 3.738039 11 12 13 14 15 11 H 0.000000 12 H 2.864066 0.000000 13 H 5.179467 3.738039 0.000000 14 H 4.481751 2.561257 1.823420 0.000000 15 H 3.713646 3.574178 3.787983 2.752147 0.000000 16 H 4.202975 4.797716 4.005584 3.787983 1.823420 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): 4.6835798 3.0685497 2.1254346 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0232719033 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.675902109 A.U. after 10 cycles Convg = 0.4963D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-03 1.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-05 5.20D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-08 4.87D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-10 3.46D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.31D-13 1.66D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-15 8.38D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219789 -0.000795068 0.000078541 2 6 0.000359115 -0.000408102 -0.000516243 3 6 -0.000089955 0.001137662 -0.005304224 4 6 -0.000089955 0.001137662 0.005304224 5 6 0.000359115 -0.000408102 0.000516243 6 6 -0.000219789 -0.000795068 -0.000078541 7 1 -0.000068174 -0.000039421 0.000006597 8 1 0.000030663 -0.000070865 0.000214494 9 1 0.000030663 -0.000070865 -0.000214494 10 1 -0.000018105 -0.000118966 -0.000008285 11 1 -0.000068174 -0.000039421 -0.000006597 12 1 -0.000018105 -0.000118966 0.000008285 13 1 0.000005216 0.000149338 -0.000535523 14 1 0.000001030 0.000145422 -0.000732314 15 1 0.000001030 0.000145422 0.000732314 16 1 0.000005216 0.000149338 0.000535523 ------------------------------------------------------------------- Cartesian Forces: Max 0.005304224 RMS 0.001147916 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 = 0.29044 NET REACTION COORDINATE UP TO THIS POINT = 6.67886 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205761 1.189083 -0.794545 2 6 0 0.435796 -0.032505 -1.408499 3 6 0 -0.197779 -1.162289 -1.635103 4 6 0 -0.197779 -1.162289 1.635103 5 6 0 0.435796 -0.032505 1.408499 6 6 0 -0.205761 1.189083 0.794545 7 1 0 0.301467 2.080269 -1.143357 8 1 0 1.489027 0.035512 -1.617547 9 1 0 1.489027 0.035512 1.617547 10 1 0 -1.233920 1.255571 1.128770 11 1 0 0.301467 2.080269 1.143357 12 1 0 -1.233920 1.255571 -1.128770 13 1 0 0.303164 -2.024088 -2.033113 14 1 0 -1.243813 -1.279264 -1.418390 15 1 0 -1.243813 -1.279264 1.418390 16 1 0 0.303164 -2.024088 2.033113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510236 0.000000 3 C 2.497109 1.314983 0.000000 4 C 3.381154 3.307770 3.270205 0.000000 5 C 2.599476 2.816998 3.307770 1.314983 0.000000 6 C 1.589089 2.599476 3.381154 2.497109 1.510236 7 H 1.083126 2.133578 3.317415 4.299217 3.315694 8 H 2.209155 1.075929 2.068901 3.854838 3.204821 9 H 3.165631 3.204821 3.854838 2.068901 1.075929 10 H 2.181896 3.299216 3.815577 2.678808 2.127285 11 H 2.192476 3.315694 4.299217 3.317415 2.133578 12 H 1.083161 2.127285 2.678808 3.815577 3.299216 13 H 3.481024 2.091444 1.073338 3.801243 3.978529 14 H 2.749449 2.091791 1.074632 3.229812 3.516645 15 H 3.473811 3.516645 3.229812 1.074632 2.091791 16 H 4.310351 3.978529 3.801243 1.073338 2.091444 6 7 8 9 10 6 C 0.000000 7 H 2.192476 0.000000 8 H 3.165631 2.411677 0.000000 9 H 2.209155 3.635095 3.235095 0.000000 10 H 1.083161 2.863581 4.055273 3.023555 0.000000 11 H 1.083126 2.286713 3.635095 2.411677 1.742914 12 H 2.181896 1.742914 3.023555 4.055273 2.257540 13 H 4.310351 4.199692 2.412658 4.356093 4.807941 14 H 3.473811 3.708098 3.039196 4.291149 3.593537 15 H 2.749449 4.498543 4.291149 3.039196 2.551346 16 H 3.481024 5.189962 4.356093 2.412658 3.733180 11 12 13 14 15 11 H 0.000000 12 H 2.863581 0.000000 13 H 5.189962 3.733180 0.000000 14 H 4.498543 2.551346 1.823674 0.000000 15 H 3.708098 3.593537 3.854967 2.836779 0.000000 16 H 4.199692 4.807941 4.066226 3.854967 1.823674 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): 4.7065107 3.0202868 2.1089304 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6767182707 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.676630014 A.U. after 10 cycles Convg = 0.3889D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D+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= 4.22D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-03 1.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 5.35D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-08 4.87D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.07D-10 3.39D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-13 1.63D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-15 8.01D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000238473 -0.000717748 0.000065829 2 6 0.000330533 -0.000458729 -0.000287987 3 6 -0.000057864 0.001127178 -0.004727239 4 6 -0.000057864 0.001127178 0.004727239 5 6 0.000330533 -0.000458729 0.000287987 6 6 -0.000238473 -0.000717748 -0.000065829 7 1 -0.000064285 -0.000036980 0.000003602 8 1 0.000001632 -0.000093085 0.000250562 9 1 0.000001632 -0.000093085 -0.000250562 10 1 -0.000017906 -0.000111163 -0.000004450 11 1 -0.000064285 -0.000036980 -0.000003602 12 1 -0.000017906 -0.000111163 0.000004450 13 1 0.000013719 0.000126939 -0.000456002 14 1 0.000032644 0.000163588 -0.000699061 15 1 0.000032644 0.000163588 0.000699061 16 1 0.000013719 0.000126939 0.000456002 ------------------------------------------------------------------- Cartesian Forces: Max 0.004727239 RMS 0.001029362 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 = 0.29044 NET REACTION COORDINATE UP TO THIS POINT = 6.96929 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207119 1.185216 -0.794171 2 6 0 0.437998 -0.034019 -1.409211 3 6 0 -0.198334 -1.157080 -1.660629 4 6 0 -0.198334 -1.157080 1.660629 5 6 0 0.437998 -0.034019 1.409211 6 6 0 -0.207119 1.185216 0.794171 7 1 0 0.297417 2.077946 -1.143234 8 1 0 1.494878 0.030718 -1.600498 9 1 0 1.494878 0.030718 1.600498 10 1 0 -1.235396 1.248398 1.128667 11 1 0 0.297417 2.077946 1.143234 12 1 0 -1.235396 1.248398 -1.128667 13 1 0 0.304167 -2.016627 -2.061519 14 1 0 -1.248584 -1.270384 -1.462612 15 1 0 -1.248584 -1.270384 1.462612 16 1 0 0.304167 -2.016627 2.061519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510293 0.000000 3 C 2.497435 1.315065 0.000000 4 C 3.393003 3.330181 3.321258 0.000000 5 C 2.599539 2.818423 3.330181 1.315065 0.000000 6 C 1.588341 2.599539 3.393003 2.497435 1.510293 7 H 1.083221 2.133285 3.313437 4.309618 3.315892 8 H 2.209032 1.076000 2.069166 3.861706 3.190538 9 H 3.156596 3.190538 3.861706 2.069166 1.076000 10 H 2.181434 3.299344 3.826486 2.672977 2.126863 11 H 2.192045 3.315892 4.309618 3.313437 2.133285 12 H 1.083159 2.126863 2.672977 3.826486 3.299344 13 H 3.481291 2.091447 1.073332 3.853014 3.999327 14 H 2.749806 2.091892 1.074744 3.297044 3.552539 15 H 3.493950 3.552539 3.297044 1.074744 2.091892 16 H 4.320669 3.999327 3.853014 1.073332 2.091447 6 7 8 9 10 6 C 0.000000 7 H 2.192045 0.000000 8 H 3.156596 2.415398 0.000000 9 H 2.209032 3.626723 3.200995 0.000000 10 H 1.083159 2.863425 4.047899 3.026511 0.000000 11 H 1.083221 2.286468 3.626723 2.415398 1.742951 12 H 2.181434 1.742951 3.026511 4.047899 2.257335 13 H 4.320669 4.196287 2.412873 4.361167 4.817462 14 H 3.493950 3.701815 3.039484 4.313014 3.613747 15 H 2.749806 4.515735 4.313014 3.039484 2.540857 16 H 3.481291 5.199617 4.361167 2.412873 3.728386 11 12 13 14 15 11 H 0.000000 12 H 2.863425 0.000000 13 H 5.199617 3.728386 0.000000 14 H 4.515735 2.540857 1.823899 0.000000 15 H 3.701815 3.613747 3.922680 2.925224 0.000000 16 H 4.196287 4.817462 4.123038 3.922680 1.823899 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): 4.7304254 2.9747877 2.0935277 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3623023392 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.677292092 A.U. after 10 cycles Convg = 0.2855D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-03 1.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-05 5.50D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-08 4.85D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-10 3.31D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.79D-13 1.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-15 7.86D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000249619 -0.000648886 0.000058303 2 6 0.000298093 -0.000503083 -0.000107099 3 6 -0.000026884 0.001114332 -0.004241766 4 6 -0.000026884 0.001114332 0.004241766 5 6 0.000298093 -0.000503083 0.000107099 6 6 -0.000249619 -0.000648886 -0.000058303 7 1 -0.000059547 -0.000034964 0.000001440 8 1 -0.000032402 -0.000111698 0.000275562 9 1 -0.000032402 -0.000111698 -0.000275562 10 1 -0.000017168 -0.000102975 -0.000001087 11 1 -0.000059547 -0.000034964 -0.000001440 12 1 -0.000017168 -0.000102975 0.000001087 13 1 0.000018926 0.000109124 -0.000392199 14 1 0.000068601 0.000178150 -0.000666612 15 1 0.000068601 0.000178150 0.000666612 16 1 0.000018926 0.000109124 0.000392199 ------------------------------------------------------------------- Cartesian Forces: Max 0.004241766 RMS 0.000931559 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 = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 7.25974 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.208648 1.181388 -0.793803 2 6 0 0.440143 -0.035849 -1.408981 3 6 0 -0.198698 -1.151572 -1.685779 4 6 0 -0.198698 -1.151572 1.685779 5 6 0 0.440143 -0.035849 1.408981 6 6 0 -0.208648 1.181388 0.793803 7 1 0 0.293383 2.075500 -1.143245 8 1 0 1.500711 0.024632 -1.580625 9 1 0 1.500711 0.024632 1.580625 10 1 0 -1.236972 1.241207 1.128757 11 1 0 0.293383 2.075500 1.143245 12 1 0 -1.236972 1.241207 -1.128757 13 1 0 0.305582 -2.009344 -2.088225 14 1 0 -1.253211 -1.260178 -1.508373 15 1 0 -1.253211 -1.260178 1.508373 16 1 0 0.305582 -2.009344 2.088225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510311 0.000000 3 C 2.497683 1.315132 0.000000 4 C 3.404575 3.351193 3.371557 0.000000 5 C 2.599010 2.817962 3.351193 1.315132 0.000000 6 C 1.587607 2.599010 3.404575 2.497683 1.510311 7 H 1.083319 2.133060 3.309151 4.319665 3.315597 8 H 2.208864 1.076069 2.069421 3.865338 3.172728 9 H 3.146093 3.172728 3.865338 2.069421 1.076069 10 H 2.181116 3.299045 3.837318 2.667147 2.126526 11 H 2.191717 3.315597 4.319665 3.309151 2.133060 12 H 1.083154 2.126526 2.667147 3.837318 3.299045 13 H 3.481484 2.091450 1.073329 3.902970 4.017865 14 H 2.750085 2.091963 1.074833 3.365471 3.588507 15 H 3.514594 3.588507 3.365471 1.074833 2.091963 16 H 4.330276 4.017865 3.902970 1.073329 2.091450 6 7 8 9 10 6 C 0.000000 7 H 2.191717 0.000000 8 H 3.146093 2.419711 0.000000 9 H 2.208864 3.617066 3.161250 0.000000 10 H 1.083154 2.863568 4.039271 3.029711 0.000000 11 H 1.083319 2.286489 3.617066 2.419711 1.743055 12 H 2.181116 1.743055 3.029711 4.039271 2.257514 13 H 4.330276 4.192742 2.413099 4.361863 4.826440 14 H 3.514594 3.694864 3.039744 4.333212 3.634782 15 H 2.750085 4.533186 4.333212 3.039744 2.530079 16 H 3.481484 5.208502 4.361863 2.413099 3.723726 11 12 13 14 15 11 H 0.000000 12 H 2.863568 0.000000 13 H 5.208502 3.723726 0.000000 14 H 4.533186 2.530079 1.824093 0.000000 15 H 3.694864 3.634782 3.990815 3.016746 0.000000 16 H 4.192742 4.826440 4.176450 3.990815 1.824093 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): 4.7553827 2.9318804 2.0791058 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0783486340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.677899516 A.U. after 10 cycles Convg = 0.2537D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D+01 2.32D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-03 1.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-05 5.66D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-08 4.84D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-10 3.22D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.54D-13 1.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-15 7.67D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000253083 -0.000589066 0.000053787 2 6 0.000261123 -0.000539209 0.000024509 3 6 0.000003194 0.001098120 -0.003832956 4 6 0.000003194 0.001098120 0.003832956 5 6 0.000261123 -0.000539209 -0.000024509 6 6 -0.000253083 -0.000589066 -0.000053787 7 1 -0.000054137 -0.000033341 0.000000044 8 1 -0.000067910 -0.000126089 0.000288682 9 1 -0.000067910 -0.000126089 -0.000288682 10 1 -0.000016053 -0.000094521 0.000001681 11 1 -0.000054137 -0.000033341 -0.000000044 12 1 -0.000016053 -0.000094521 -0.000001681 13 1 0.000021492 0.000095450 -0.000341666 14 1 0.000105374 0.000188658 -0.000633163 15 1 0.000105374 0.000188658 0.000633163 16 1 0.000021492 0.000095450 0.000341666 ------------------------------------------------------------------- Cartesian Forces: Max 0.003832956 RMS 0.000850536 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 = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 7.55020 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.210307 1.177605 -0.793434 2 6 0 0.442159 -0.037978 -1.407964 3 6 0 -0.198846 -1.145793 -1.710571 4 6 0 -0.198846 -1.145793 1.710571 5 6 0 0.442159 -0.037978 1.407964 6 6 0 -0.210307 1.177605 0.793434 7 1 0 0.289466 2.072914 -1.143354 8 1 0 1.506265 0.017370 -1.558529 9 1 0 1.506265 0.017370 1.558529 10 1 0 -1.238604 1.234115 1.129022 11 1 0 0.289466 2.072914 1.143354 12 1 0 -1.238604 1.234115 -1.129022 13 1 0 0.307343 -2.002193 -2.113542 14 1 0 -1.257468 -1.248791 -1.555272 15 1 0 -1.257468 -1.248791 1.555272 16 1 0 0.307343 -2.002193 2.113542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510298 0.000000 3 C 2.497889 1.315185 0.000000 4 C 3.415897 3.370964 3.421141 0.000000 5 C 2.597982 2.815928 3.370964 1.315185 0.000000 6 C 1.586869 2.597982 3.415897 2.497889 1.510298 7 H 1.083418 2.132885 3.304581 4.329366 3.314876 8 H 2.208650 1.076130 2.069654 3.866182 3.152057 9 H 3.134405 3.152057 3.866182 2.069654 1.076130 10 H 2.180923 3.298406 3.848162 2.661440 2.126263 11 H 2.191461 3.314876 4.329366 3.304581 2.132885 12 H 1.083147 2.126263 2.661440 3.848162 3.298406 13 H 3.481632 2.091448 1.073328 3.951390 4.034516 14 H 2.750335 2.092008 1.074898 3.434679 3.624302 15 H 3.535586 3.624302 3.434679 1.074898 2.092008 16 H 4.339307 4.034516 3.951390 1.073328 2.091448 6 7 8 9 10 6 C 0.000000 7 H 2.191461 0.000000 8 H 3.134405 2.424507 0.000000 9 H 2.208650 3.606388 3.117057 0.000000 10 H 1.083147 2.863961 4.029604 3.033027 0.000000 11 H 1.083418 2.286708 3.606388 2.424507 1.743212 12 H 2.180923 1.743212 3.033027 4.029604 2.258044 13 H 4.339307 4.189043 2.413315 4.358916 4.835066 14 H 3.535586 3.687330 3.039966 4.351682 3.656585 15 H 2.750335 4.550748 4.351682 3.039966 2.519299 16 H 3.481632 5.216722 4.358916 2.413315 3.719264 11 12 13 14 15 11 H 0.000000 12 H 2.863961 0.000000 13 H 5.216722 3.719264 0.000000 14 H 4.550748 2.519299 1.824257 0.000000 15 H 3.687330 3.656585 4.059119 3.110544 0.000000 16 H 4.189043 4.835066 4.227084 4.059119 1.824257 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): 4.7814933 2.8912373 2.0654719 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8212503234 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 390499 trying DSYEV. SCF Done: E(RHF) = -231.678460437 A.U. after 10 cycles Convg = 0.2625D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D+01 2.30D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-01 1.23D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-03 1.03D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-05 5.82D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.18D-08 4.83D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-10 3.13D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-13 1.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-15 7.49D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000249444 -0.000537989 0.000050739 2 6 0.000219605 -0.000566049 0.000108980 3 6 0.000032340 0.001077904 -0.003485825 4 6 0.000032340 0.001077904 0.003485825 5 6 0.000219605 -0.000566049 -0.000108980 6 6 -0.000249444 -0.000537989 -0.000050739 7 1 -0.000048277 -0.000032057 -0.000000693 8 1 -0.000101334 -0.000135979 0.000290065 9 1 -0.000101334 -0.000135979 -0.000290065 10 1 -0.000014716 -0.000085932 0.000003785 11 1 -0.000048277 -0.000032057 0.000000693 12 1 -0.000014716 -0.000085932 -0.000003785 13 1 0.000022278 0.000085220 -0.000302071 14 1 0.000139547 0.000194882 -0.000597409 15 1 0.000139547 0.000194882 0.000597409 16 1 0.000022278 0.000085220 0.000302071 ------------------------------------------------------------------- Cartesian Forces: Max 0.003485825 RMS 0.000782247 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 7.84068 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212054 1.173856 -0.793060 2 6 0 0.443984 -0.040382 -1.406364 3 6 0 -0.198759 -1.139771 -1.735063 4 6 0 -0.198759 -1.139771 1.735063 5 6 0 0.443984 -0.040382 1.406364 6 6 0 -0.212054 1.173856 0.793060 7 1 0 0.285748 2.070172 -1.143524 8 1 0 1.511317 0.009085 -1.534886 9 1 0 1.511317 0.009085 1.534886 10 1 0 -1.240254 1.227215 1.129435 11 1 0 0.285748 2.070172 1.143524 12 1 0 -1.240254 1.227215 -1.129435 13 1 0 0.309381 -1.995107 -2.137839 14 1 0 -1.261163 -1.236389 -1.602923 15 1 0 -1.261163 -1.236389 1.602923 16 1 0 0.309381 -1.995107 2.137839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510265 0.000000 3 C 2.498083 1.315226 0.000000 4 C 3.427019 3.389741 3.470127 0.000000 5 C 2.596580 2.812729 3.389741 1.315226 0.000000 6 C 1.586121 2.596580 3.427019 2.498083 1.510265 7 H 1.083519 2.132735 3.299757 4.338749 3.313820 8 H 2.208395 1.076181 2.069855 3.864816 3.129313 9 H 3.121864 3.129313 3.864816 2.069855 1.076181 10 H 2.180833 3.297535 3.859104 2.655959 2.126064 11 H 2.191243 3.313820 4.338749 3.299757 2.132735 12 H 1.083139 2.126064 2.655959 3.859104 3.297535 13 H 3.481760 2.091441 1.073329 3.998647 4.049746 14 H 2.750598 2.092032 1.074942 3.504311 3.659750 15 H 3.556775 3.659750 3.504311 1.074942 2.092032 16 H 4.347919 4.049746 3.998647 1.073329 2.091441 6 7 8 9 10 6 C 0.000000 7 H 2.191243 0.000000 8 H 3.121864 2.429664 0.000000 9 H 2.208395 3.594994 3.069772 0.000000 10 H 1.083139 2.864542 4.019153 3.036342 0.000000 11 H 1.083519 2.287047 3.594994 2.429664 1.743403 12 H 2.180833 1.743403 3.036342 4.019153 2.258871 13 H 4.347919 4.185178 2.413501 4.353199 4.843533 14 H 3.556775 3.679310 3.040145 4.368489 3.679071 15 H 2.750598 4.568287 4.368489 3.040145 2.508779 16 H 3.481760 5.224404 4.353199 2.413501 3.715051 11 12 13 14 15 11 H 0.000000 12 H 2.864542 0.000000 13 H 5.224404 3.715051 0.000000 14 H 4.568287 2.508779 1.824390 0.000000 15 H 3.679310 3.679071 4.127416 3.205846 0.000000 16 H 4.185178 4.843533 4.275678 4.127416 1.824390 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): 4.8089069 2.8524320 2.0523917 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5860778839 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 390499 trying DSYEV. SCF Done: E(RHF) = -231.678980354 A.U. after 10 cycles Convg = 0.2722D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D+01 2.29D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-01 1.21D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-03 1.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-05 5.98D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.14D-08 4.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.82D-10 3.21D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-13 1.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-15 7.90D-09. Inverted reduced A of dimension 311 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 -0.000239780 -0.000494831 0.000048125 2 6 0.000174422 -0.000583305 0.000151182 3 6 0.000060168 0.001053435 -0.003186230 4 6 0.000060168 0.001053435 0.003186230 5 6 0.000174422 -0.000583305 -0.000151182 6 6 -0.000239780 -0.000494831 -0.000048125 7 1 -0.000042231 -0.000031033 -0.000000897 8 1 -0.000129884 -0.000141449 0.000280761 9 1 -0.000129884 -0.000141449 -0.000280761 10 1 -0.000013286 -0.000077374 0.000005206 11 1 -0.000042231 -0.000031033 0.000000897 12 1 -0.000013286 -0.000077374 -0.000005206 13 1 0.000022092 0.000077656 -0.000271212 14 1 0.000168499 0.000196902 -0.000558690 15 1 0.000168499 0.000196902 0.000558690 16 1 0.000022092 0.000077656 0.000271212 ------------------------------------------------------------------- Cartesian Forces: Max 0.003186230 RMS 0.000723061 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 8.13117 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.213848 1.170119 -0.792682 2 6 0 0.445573 -0.043029 -1.404407 3 6 0 -0.198430 -1.133525 -1.759340 4 6 0 -0.198430 -1.133525 1.759340 5 6 0 0.445573 -0.043029 1.404407 6 6 0 -0.213848 1.170119 0.792682 7 1 0 0.282286 2.067259 -1.143714 8 1 0 1.515698 -0.000055 -1.510383 9 1 0 1.515698 -0.000055 1.510383 10 1 0 -1.241888 1.220566 1.129963 11 1 0 0.282286 2.067259 1.143714 12 1 0 -1.241888 1.220566 -1.129963 13 1 0 0.311633 -1.988005 -2.161503 14 1 0 -1.264158 -1.223138 -1.650972 15 1 0 -1.264158 -1.223138 1.650972 16 1 0 0.311633 -1.988005 2.161503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510222 0.000000 3 C 2.498287 1.315257 0.000000 4 C 3.437998 3.407817 3.518680 0.000000 5 C 2.594949 2.808814 3.407817 1.315257 0.000000 6 C 1.585364 2.594949 3.437998 2.498287 1.510222 7 H 1.083621 2.132590 3.294708 4.347854 3.312537 8 H 2.208105 1.076218 2.070017 3.861875 3.105320 9 H 3.108817 3.105320 3.861875 2.070017 1.076218 10 H 2.180820 3.296548 3.870222 2.650786 2.125916 11 H 2.191037 3.312537 4.347854 3.294708 2.132590 12 H 1.083130 2.125916 2.650786 3.870222 3.296548 13 H 3.481889 2.091427 1.073330 4.045159 4.064060 14 H 2.750907 2.092040 1.074965 3.574078 3.694750 15 H 3.578026 3.694750 3.574078 1.074965 2.092040 16 H 4.356270 4.064060 4.045159 1.073330 2.091427 6 7 8 9 10 6 C 0.000000 7 H 2.191037 0.000000 8 H 3.108817 2.435064 0.000000 9 H 2.208105 3.583200 3.020766 0.000000 10 H 1.083130 2.865241 4.008194 3.039558 0.000000 11 H 1.083621 2.287429 3.583200 2.435064 1.743612 12 H 2.180820 1.743612 3.039558 4.008194 2.259926 13 H 4.356270 4.181139 2.413644 4.345626 4.852021 14 H 3.578026 3.670901 3.040279 4.383799 3.702133 15 H 2.750907 4.585681 4.383799 3.040279 2.498727 16 H 3.481889 5.231682 4.345626 2.413644 3.711123 11 12 13 14 15 11 H 0.000000 12 H 2.865241 0.000000 13 H 5.231682 3.711123 0.000000 14 H 4.585681 2.498727 1.824495 0.000000 15 H 3.670901 3.702133 4.195606 3.301944 0.000000 16 H 4.181139 4.852021 4.323006 4.195606 1.824495 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): 4.8377970 2.8150018 2.0396210 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3672814274 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.679462716 A.U. after 10 cycles Convg = 0.2815D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D+01 2.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-01 1.19D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-03 1.06D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 6.13D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-08 4.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-10 3.28D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-13 1.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-15 8.33D-09. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.47 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 -0.000225426 -0.000458510 0.000045328 2 6 0.000127245 -0.000591182 0.000157650 3 6 0.000085998 0.001024673 -0.002921684 4 6 0.000085998 0.001024673 0.002921685 5 6 0.000127245 -0.000591182 -0.000157650 6 6 -0.000225426 -0.000458510 -0.000045328 7 1 -0.000036272 -0.000030178 -0.000000702 8 1 -0.000151836 -0.000142863 0.000262518 9 1 -0.000151835 -0.000142863 -0.000262518 10 1 -0.000011859 -0.000069036 0.000005972 11 1 -0.000036272 -0.000030178 0.000000702 12 1 -0.000011859 -0.000069036 -0.000005972 13 1 0.000021537 0.000072039 -0.000247042 14 1 0.000190613 0.000195058 -0.000516981 15 1 0.000190613 0.000195058 0.000516981 16 1 0.000021537 0.000072039 0.000247042 ------------------------------------------------------------------- Cartesian Forces: Max 0.002921685 RMS 0.000670047 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 8.42168 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215653 1.166362 -0.792302 2 6 0 0.446893 -0.045886 -1.402316 3 6 0 -0.197865 -1.127068 -1.783491 4 6 0 -0.197865 -1.127068 1.783491 5 6 0 0.446893 -0.045886 1.402316 6 6 0 -0.215653 1.166362 0.792302 7 1 0 0.279113 2.064164 -1.143891 8 1 0 1.519297 -0.009878 -1.485667 9 1 0 1.519297 -0.009878 1.485667 10 1 0 -1.243485 1.214201 1.130567 11 1 0 0.279113 2.064164 1.143891 12 1 0 -1.243485 1.214201 -1.130567 13 1 0 0.314043 -1.980800 -2.184904 14 1 0 -1.266366 -1.209193 -1.699104 15 1 0 -1.266366 -1.209193 1.699104 16 1 0 0.314043 -1.980800 2.184904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510175 0.000000 3 C 2.498518 1.315281 0.000000 4 C 3.448891 3.425498 3.566982 0.000000 5 C 2.593234 2.804632 3.425498 1.315281 0.000000 6 C 1.584604 2.593234 3.448891 2.498518 1.510175 7 H 1.083724 2.132427 3.289462 4.356723 3.311137 8 H 2.207792 1.076241 2.070135 3.857998 3.080875 9 H 3.095599 3.080875 3.857998 2.070135 1.076241 10 H 2.180861 3.295557 3.881571 2.645973 2.125804 11 H 2.190818 3.311137 4.356723 3.289462 2.132427 12 H 1.083121 2.125804 2.645973 3.881571 3.295557 13 H 3.482032 2.091408 1.073331 4.091340 4.077952 14 H 2.751281 2.092038 1.074970 3.643749 3.729256 15 H 3.599217 3.729256 3.643749 1.074970 2.092038 16 H 4.364512 4.077952 4.091340 1.073331 2.091408 6 7 8 9 10 6 C 0.000000 7 H 2.190818 0.000000 8 H 3.095599 2.440599 0.000000 9 H 2.207792 3.571314 2.971334 0.000000 10 H 1.083121 2.865990 3.997001 3.042603 0.000000 11 H 1.083724 2.287782 3.571314 2.440599 1.743823 12 H 2.180861 1.743823 3.042603 3.997001 2.261134 13 H 4.364512 4.176921 2.413732 4.337080 4.860686 14 H 3.599217 3.662190 3.040367 4.397845 3.725640 15 H 2.751281 4.602824 4.397845 3.040367 2.489296 16 H 3.482032 5.238686 4.337080 2.413732 3.707499 11 12 13 14 15 11 H 0.000000 12 H 2.865990 0.000000 13 H 5.238686 3.707499 0.000000 14 H 4.602824 2.489296 1.824575 0.000000 15 H 3.662190 3.725640 4.263635 3.398208 0.000000 16 H 4.176921 4.860686 4.369808 4.263635 1.824575 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): 4.8683437 2.7785014 2.0269316 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1592959689 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.679909560 A.U. after 10 cycles Convg = 0.2870D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D+01 2.27D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.85D-01 1.16D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D-03 1.08D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-05 6.28D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.18D-08 4.78D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-10 3.33D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.28D-13 1.49D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-15 8.73D-09. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207798 -0.000427823 0.000042032 2 6 0.000080208 -0.000590209 0.000135870 3 6 0.000109035 0.000991653 -0.002681845 4 6 0.000109035 0.000991653 0.002681846 5 6 0.000080208 -0.000590209 -0.000135870 6 6 -0.000207797 -0.000427824 -0.000042033 7 1 -0.000030642 -0.000029395 -0.000000234 8 1 -0.000166463 -0.000140767 0.000237521 9 1 -0.000166463 -0.000140767 -0.000237521 10 1 -0.000010498 -0.000061108 0.000006150 11 1 -0.000030642 -0.000029395 0.000000234 12 1 -0.000010498 -0.000061108 -0.000006150 13 1 0.000020969 0.000067790 -0.000227702 14 1 0.000205189 0.000189860 -0.000472781 15 1 0.000205189 0.000189860 0.000472781 16 1 0.000020969 0.000067790 0.000227702 ------------------------------------------------------------------- Cartesian Forces: Max 0.002681846 RMS 0.000621053 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 8.71218 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217438 1.162551 -0.791925 2 6 0 0.447931 -0.048918 -1.400301 3 6 0 -0.197074 -1.120408 -1.807602 4 6 0 -0.197074 -1.120408 1.807602 5 6 0 0.447931 -0.048918 1.400301 6 6 0 -0.217438 1.162551 0.791925 7 1 0 0.276236 2.060880 -1.144022 8 1 0 1.522067 -0.020225 -1.461318 9 1 0 1.522067 -0.020225 1.461318 10 1 0 -1.245028 1.208120 1.131210 11 1 0 0.276236 2.060880 1.144022 12 1 0 -1.245028 1.208120 -1.131210 13 1 0 0.316562 -1.973408 -2.208367 14 1 0 -1.267755 -1.194690 -1.747039 15 1 0 -1.267755 -1.194690 1.747039 16 1 0 0.316562 -1.973408 2.208367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510131 0.000000 3 C 2.498783 1.315301 0.000000 4 C 3.459748 3.443075 3.615203 0.000000 5 C 2.591569 2.800603 3.443075 1.315301 0.000000 6 C 1.583850 2.591569 3.459748 2.498783 1.510131 7 H 1.083828 2.132230 3.284045 4.365398 3.309729 8 H 2.207470 1.076250 2.070208 3.853788 3.056706 9 H 3.082522 3.056706 3.853788 2.070208 1.076250 10 H 2.180932 3.294663 3.893182 2.641544 2.125716 11 H 2.190571 3.309729 4.365398 3.284045 2.132230 12 H 1.083112 2.125716 2.641544 3.893182 3.294663 13 H 3.482197 2.091384 1.073332 4.137564 4.091871 14 H 2.751725 2.092032 1.074962 3.713132 3.763260 15 H 3.620233 3.763260 3.713132 1.074962 2.092032 16 H 4.372773 4.091871 4.137564 1.073332 2.091384 6 7 8 9 10 6 C 0.000000 7 H 2.190571 0.000000 8 H 3.082522 2.446174 0.000000 9 H 2.207470 3.559619 2.922635 0.000000 10 H 1.083112 2.866727 3.985831 3.045426 0.000000 11 H 1.083828 2.288044 3.559619 2.446174 1.744021 12 H 2.180932 1.744021 3.045426 3.985831 2.262419 13 H 4.372773 4.172521 2.413762 4.328366 4.869646 14 H 3.620233 3.653255 3.040413 4.410899 3.749443 15 H 2.751725 4.619619 4.410899 3.040413 2.480576 16 H 3.482197 5.245533 4.328366 2.413762 3.704180 11 12 13 14 15 11 H 0.000000 12 H 2.866727 0.000000 13 H 5.245533 3.704180 0.000000 14 H 4.619619 2.480576 1.824632 0.000000 15 H 3.653255 3.749443 4.331477 3.494078 0.000000 16 H 4.172521 4.869646 4.416734 4.331477 1.824632 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): 4.9007186 2.7425408 2.0141290 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9569884989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680322081 A.U. after 10 cycles Convg = 0.2874D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D+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= 3.79D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-03 1.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-05 6.43D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.38D-08 4.74D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-10 3.34D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.63D-13 1.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-15 9.07D-09. 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 -0.000188265 -0.000401506 0.000038153 2 6 0.000035529 -0.000581172 0.000093828 3 6 0.000128558 0.000954444 -0.002458683 4 6 0.000128558 0.000954444 0.002458683 5 6 0.000035529 -0.000581172 -0.000093828 6 6 -0.000188265 -0.000401506 -0.000038153 7 1 -0.000025528 -0.000028594 0.000000389 8 1 -0.000173854 -0.000135809 0.000208159 9 1 -0.000173854 -0.000135809 -0.000208159 10 1 -0.000009242 -0.000053747 0.000005841 11 1 -0.000025528 -0.000028594 -0.000000389 12 1 -0.000009241 -0.000053747 -0.000005841 13 1 0.000020539 0.000064471 -0.000211554 14 1 0.000212263 0.000181913 -0.000426979 15 1 0.000212263 0.000181913 0.000426979 16 1 0.000020539 0.000064471 0.000211554 ------------------------------------------------------------------- Cartesian Forces: Max 0.002458683 RMS 0.000574631 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 9.00269 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219181 1.158649 -0.791555 2 6 0 0.448688 -0.052093 -1.398545 3 6 0 -0.196077 -1.113549 -1.831740 4 6 0 -0.196077 -1.113549 1.831740 5 6 0 0.448688 -0.052093 1.398545 6 6 0 -0.219181 1.158649 0.791555 7 1 0 0.273645 2.057402 -1.144084 8 1 0 1.524008 -0.030948 -1.437826 9 1 0 1.524008 -0.030948 1.437826 10 1 0 -1.246511 1.202303 1.131855 11 1 0 0.273645 2.057402 1.144084 12 1 0 -1.246511 1.202303 -1.131855 13 1 0 0.319151 -1.965753 -2.232157 14 1 0 -1.268334 -1.179748 -1.794531 15 1 0 -1.268334 -1.179748 1.794531 16 1 0 0.319151 -1.965753 2.232157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510094 0.000000 3 C 2.499080 1.315320 0.000000 4 C 3.470604 3.460802 3.663480 0.000000 5 C 2.590075 2.797091 3.460802 1.315320 0.000000 6 C 1.583111 2.590075 3.470604 2.499080 1.510094 7 H 1.083933 2.131985 3.278481 4.373910 3.308409 8 H 2.207151 1.076245 2.070238 3.849776 3.033441 9 H 3.069852 3.033441 3.849776 2.070238 1.076245 10 H 2.181013 3.293954 3.905057 2.637502 2.125637 11 H 2.190281 3.308409 4.373910 3.278481 2.131985 12 H 1.083105 2.125637 2.637502 3.905057 3.293954 13 H 3.482388 2.091359 1.073334 4.184133 4.106199 14 H 2.752233 2.092027 1.074943 3.782057 3.796776 15 H 3.640971 3.796776 3.782057 1.074943 2.092027 16 H 4.381156 4.106199 4.184133 1.073334 2.091359 6 7 8 9 10 6 C 0.000000 7 H 2.190281 0.000000 8 H 3.069852 2.451713 0.000000 9 H 2.207151 3.548362 2.875652 0.000000 10 H 1.083105 2.867397 3.974914 3.048000 0.000000 11 H 1.083933 2.288167 3.548362 2.451713 1.744196 12 H 2.181013 1.744196 3.048000 3.974914 2.263710 13 H 4.381156 4.167943 2.413734 4.320176 4.878980 14 H 3.640971 3.644163 3.040420 4.423240 3.773377 15 H 2.752233 4.635978 4.423240 3.040420 2.472606 16 H 3.482388 5.252318 4.320176 2.413734 3.701154 11 12 13 14 15 11 H 0.000000 12 H 2.867397 0.000000 13 H 5.252318 3.701154 0.000000 14 H 4.635978 2.472606 1.824672 0.000000 15 H 3.644163 3.773377 4.399105 3.589062 0.000000 16 H 4.167943 4.878980 4.464313 4.399105 1.824672 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): 4.9350708 2.7068112 2.0010641 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7559744454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680701085 A.U. after 10 cycles Convg = 0.2833D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-01 1.11D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.75D-03 1.11D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-05 6.56D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.55D-08 4.60D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-10 3.31D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-13 1.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-15 9.36D-09. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168073 -0.000378268 0.000033763 2 6 -0.000004824 -0.000565110 0.000039626 3 6 0.000144066 0.000913197 -0.002246418 4 6 0.000144066 0.000913197 0.002246418 5 6 -0.000004824 -0.000565110 -0.000039626 6 6 -0.000168073 -0.000378268 -0.000033763 7 1 -0.000021046 -0.000027700 0.000001066 8 1 -0.000174733 -0.000128689 0.000176815 9 1 -0.000174733 -0.000128689 -0.000176815 10 1 -0.000008112 -0.000047061 0.000005171 11 1 -0.000021046 -0.000027700 -0.000001066 12 1 -0.000008112 -0.000047061 -0.000005171 13 1 0.000020247 0.000061761 -0.000197210 14 1 0.000212476 0.000171870 -0.000380710 15 1 0.000212476 0.000171870 0.000380710 16 1 0.000020247 0.000061761 0.000197209 ------------------------------------------------------------------- Cartesian Forces: Max 0.002246418 RMS 0.000529902 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 9.29319 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220866 1.154625 -0.791198 2 6 0 0.449175 -0.055380 -1.397195 3 6 0 -0.194897 -1.106492 -1.855949 4 6 0 -0.194897 -1.106492 1.855949 5 6 0 0.449175 -0.055380 1.397195 6 6 0 -0.220866 1.154625 0.791198 7 1 0 0.271311 2.053730 -1.144057 8 1 0 1.525163 -0.041922 -1.415575 9 1 0 1.525163 -0.041922 1.415575 10 1 0 -1.247932 1.196713 1.132471 11 1 0 0.271311 2.053730 1.144057 12 1 0 -1.247932 1.196713 -1.132471 13 1 0 0.321780 -1.957775 -2.256463 14 1 0 -1.268151 -1.164463 -1.841371 15 1 0 -1.268151 -1.164463 1.841371 16 1 0 0.321780 -1.957775 2.256463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510066 0.000000 3 C 2.499403 1.315341 0.000000 4 C 3.481481 3.478882 3.711898 0.000000 5 C 2.588848 2.794391 3.478882 1.315341 0.000000 6 C 1.582397 2.588848 3.481481 2.499403 1.510066 7 H 1.084038 2.131680 3.272789 4.382281 3.307256 8 H 2.206850 1.076229 2.070229 3.846399 3.011579 9 H 3.057808 3.011579 3.846399 2.070229 1.076229 10 H 2.181087 3.293497 3.917179 2.633829 2.125556 11 H 2.189941 3.307256 4.382281 3.272789 2.131680 12 H 1.083099 2.125556 2.633829 3.917179 3.293497 13 H 3.482599 2.091334 1.073336 4.231262 4.121233 14 H 2.752787 2.092025 1.074917 3.850378 3.829828 15 H 3.661338 3.829828 3.850378 1.074917 2.092025 16 H 4.389731 4.121233 4.231262 1.073336 2.091334 6 7 8 9 10 6 C 0.000000 7 H 2.189941 0.000000 8 H 3.057808 2.457158 0.000000 9 H 2.206850 3.537742 2.831149 0.000000 10 H 1.083099 2.867954 3.964443 3.050315 0.000000 11 H 1.084038 2.288114 3.537742 2.457158 1.744337 12 H 2.181087 1.744337 3.050315 3.964443 2.264942 13 H 4.389731 4.163192 2.413652 4.313060 4.888728 14 H 3.661338 3.634964 3.040395 4.435132 3.797275 15 H 2.752787 4.651827 4.435132 3.040395 2.465380 16 H 3.482599 5.259112 4.313060 2.413652 3.698398 11 12 13 14 15 11 H 0.000000 12 H 2.867954 0.000000 13 H 5.259112 3.698398 0.000000 14 H 4.651827 2.465380 1.824698 0.000000 15 H 3.634964 3.797275 4.466482 3.682741 0.000000 16 H 4.163192 4.888728 4.512927 4.466482 1.824698 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): 4.9715171 2.6710995 1.9876386 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5528426057 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681047290 A.U. after 10 cycles Convg = 0.2758D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D+01 2.22D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-01 1.09D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-03 1.12D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-05 6.68D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.71D-08 4.53D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-10 2.85D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.31D-13 1.45D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-15 9.57D-09. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148273 -0.000356836 0.000029038 2 6 -0.000039400 -0.000543328 -0.000019022 3 6 0.000155361 0.000868229 -0.002041301 4 6 0.000155361 0.000868229 0.002041301 5 6 -0.000039400 -0.000543328 0.000019022 6 6 -0.000148273 -0.000356836 -0.000029038 7 1 -0.000017239 -0.000026663 0.000001711 8 1 -0.000170320 -0.000120117 0.000145657 9 1 -0.000170320 -0.000120117 -0.000145657 10 1 -0.000007114 -0.000041096 0.000004278 11 1 -0.000017239 -0.000026663 -0.000001711 12 1 -0.000007114 -0.000041096 -0.000004278 13 1 0.000020008 0.000059414 -0.000183569 14 1 0.000206977 0.000160397 -0.000335184 15 1 0.000206977 0.000160397 0.000335184 16 1 0.000020008 0.000059414 0.000183569 ------------------------------------------------------------------- Cartesian Forces: Max 0.002041301 RMS 0.000486403 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 9.58369 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.222483 1.150450 -0.790858 2 6 0 0.449416 -0.058753 -1.396355 3 6 0 -0.193561 -1.099239 -1.880249 4 6 0 -0.193561 -1.099239 1.880249 5 6 0 0.449416 -0.058753 1.396355 6 6 0 -0.222483 1.150450 0.790858 7 1 0 0.269198 2.049870 -1.143930 8 1 0 1.525603 -0.053048 -1.394823 9 1 0 1.525603 -0.053048 1.394823 10 1 0 -1.249294 1.191304 1.133034 11 1 0 0.269198 2.049870 1.143930 12 1 0 -1.249294 1.191304 -1.133034 13 1 0 0.324423 -1.949430 -2.281398 14 1 0 -1.267275 -1.148908 -1.887393 15 1 0 -1.267275 -1.148908 1.887393 16 1 0 0.324423 -1.949430 2.281398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510048 0.000000 3 C 2.499742 1.315365 0.000000 4 C 3.492385 3.497451 3.760497 0.000000 5 C 2.587957 2.792709 3.497451 1.315365 0.000000 6 C 1.581716 2.587957 3.492385 2.499742 1.510048 7 H 1.084143 2.131311 3.266986 4.390523 3.306330 8 H 2.206578 1.076203 2.070188 3.843974 2.991469 9 H 3.046542 2.991469 3.843974 2.070188 1.076203 10 H 2.181140 3.293336 3.929508 2.630492 2.125463 11 H 2.189546 3.306330 4.390523 3.266986 2.131311 12 H 1.083095 2.125463 2.630492 3.929508 3.293336 13 H 3.482825 2.091312 1.073338 4.279070 4.137167 14 H 2.753367 2.092029 1.074886 3.917965 3.862443 15 H 3.681259 3.862443 3.917965 1.074886 2.092029 16 H 4.398536 4.137167 4.279070 1.073338 2.091312 6 7 8 9 10 6 C 0.000000 7 H 2.189546 0.000000 8 H 3.046542 2.462472 0.000000 9 H 2.206578 3.527901 2.789646 0.000000 10 H 1.083095 2.868366 3.954558 3.052376 0.000000 11 H 1.084143 2.287861 3.527901 2.462472 1.744441 12 H 2.181140 1.744441 3.052376 3.954558 2.266068 13 H 4.398536 4.158279 2.413526 4.307400 4.898892 14 H 3.681259 3.625696 3.040346 4.446799 3.820981 15 H 2.753367 4.667104 4.446799 3.040346 2.458856 16 H 3.482825 5.265959 4.307400 2.413526 3.695881 11 12 13 14 15 11 H 0.000000 12 H 2.868366 0.000000 13 H 5.265959 3.695881 0.000000 14 H 4.667104 2.458856 1.824714 0.000000 15 H 3.625696 3.820981 4.533559 3.774786 0.000000 16 H 4.158279 4.898892 4.562797 4.533559 1.824714 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): 5.0101364 2.6352932 1.9738073 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3452938631 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681361505 A.U. after 10 cycles Convg = 0.2660D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-01 1.06D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-03 1.14D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 6.91D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.86D-08 5.14D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.93D-10 3.24D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.63D-13 1.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-15 9.67D-09. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129662 -0.000336026 0.000024202 2 6 -0.000067428 -0.000517347 -0.000075429 3 6 0.000162565 0.000820073 -0.001841284 4 6 0.000162565 0.000820073 0.001841284 5 6 -0.000067428 -0.000517347 0.000075429 6 6 -0.000129662 -0.000336026 -0.000024202 7 1 -0.000014081 -0.000025455 0.000002264 8 1 -0.000162164 -0.000110764 0.000116435 9 1 -0.000162164 -0.000110764 -0.000116435 10 1 -0.000006239 -0.000035836 0.000003298 11 1 -0.000014081 -0.000025455 -0.000002263 12 1 -0.000006239 -0.000035836 -0.000003298 13 1 0.000019708 0.000057224 -0.000169851 14 1 0.000197302 0.000148132 -0.000291514 15 1 0.000197302 0.000148132 0.000291514 16 1 0.000019708 0.000057224 0.000169851 ------------------------------------------------------------------- Cartesian Forces: Max 0.001841284 RMS 0.000443947 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 9.87419 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224031 1.146107 -0.790538 2 6 0 0.449436 -0.062192 -1.396078 3 6 0 -0.192092 -1.091791 -1.904634 4 6 0 -0.192092 -1.091791 1.904634 5 6 0 0.449436 -0.062192 1.396078 6 6 0 -0.224031 1.146107 0.790538 7 1 0 0.267265 2.045829 -1.143700 8 1 0 1.525412 -0.064260 -1.375701 9 1 0 1.525412 -0.064260 1.375701 10 1 0 -1.250604 1.186028 1.133528 11 1 0 0.267265 2.045829 1.143700 12 1 0 -1.250604 1.186028 -1.133528 13 1 0 0.327067 -1.940694 -2.306995 14 1 0 -1.265790 -1.133129 -1.932488 15 1 0 -1.265790 -1.133129 1.932488 16 1 0 0.327067 -1.940694 2.306995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510041 0.000000 3 C 2.500083 1.315394 0.000000 4 C 3.503306 3.516580 3.809267 0.000000 5 C 2.587438 2.792157 3.516580 1.315394 0.000000 6 C 1.581075 2.587438 3.503306 2.500083 1.510041 7 H 1.084249 2.130876 3.261086 4.398636 3.305663 8 H 2.206344 1.076170 2.070123 3.842686 2.973296 9 H 3.036137 2.973296 3.842686 2.070123 1.076170 10 H 2.181164 3.293494 3.941996 2.627453 2.125353 11 H 2.189097 3.305663 4.398636 3.261086 2.130876 12 H 1.083093 2.125353 2.627453 3.941996 3.293494 13 H 3.483058 2.091295 1.073340 4.327583 4.154094 14 H 2.753948 2.092042 1.074854 3.984725 3.894645 15 H 3.700682 3.894645 3.984725 1.074854 2.092042 16 H 4.407580 4.154094 4.327583 1.073340 2.091295 6 7 8 9 10 6 C 0.000000 7 H 2.189097 0.000000 8 H 3.036137 2.467637 0.000000 9 H 2.206344 3.518918 2.751402 0.000000 10 H 1.083093 2.868615 3.945341 3.054199 0.000000 11 H 1.084249 2.287399 3.518918 2.467637 1.744503 12 H 2.181164 1.744503 3.054199 3.945341 2.267056 13 H 4.407580 4.153215 2.413368 4.303403 4.909444 14 H 3.700682 3.616382 3.040279 4.458408 3.844369 15 H 2.753948 4.681769 4.458408 3.040279 2.452969 16 H 3.483058 5.272877 4.303403 2.413368 3.693571 11 12 13 14 15 11 H 0.000000 12 H 2.868615 0.000000 13 H 5.272877 3.693571 0.000000 14 H 4.681769 2.452969 1.824722 0.000000 15 H 3.616382 3.844369 4.600279 3.864976 0.000000 16 H 4.153215 4.909444 4.613989 4.600279 1.824722 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): 5.0509715 2.5993737 1.9595726 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1321693561 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681644681 A.U. after 10 cycles Convg = 0.2550D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D+01 2.19D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-01 1.06D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-03 1.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-05 7.37D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-08 5.01D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-10 3.23D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.95D-13 1.46D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-15 9.57D-09. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112742 -0.000314848 0.000019480 2 6 -0.000088855 -0.000488774 -0.000124574 3 6 0.000166066 0.000769465 -0.001645607 4 6 0.000166066 0.000769465 0.001645607 5 6 -0.000088855 -0.000488774 0.000124574 6 6 -0.000112742 -0.000314848 -0.000019480 7 1 -0.000011500 -0.000024071 0.000002684 8 1 -0.000151913 -0.000101208 0.000090327 9 1 -0.000151913 -0.000101208 -0.000090327 10 1 -0.000005470 -0.000031209 0.000002345 11 1 -0.000011500 -0.000024071 -0.000002684 12 1 -0.000005470 -0.000031209 -0.000002345 13 1 0.000019253 0.000055010 -0.000155608 14 1 0.000185161 0.000135634 -0.000250539 15 1 0.000185161 0.000135635 0.000250539 16 1 0.000019253 0.000055010 0.000155608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001645607 RMS 0.000402517 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 10.16469 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225512 1.141584 -0.790239 2 6 0 0.449264 -0.065686 -1.396376 3 6 0 -0.190511 -1.084147 -1.929082 4 6 0 -0.190511 -1.084147 1.929082 5 6 0 0.449264 -0.065686 1.396376 6 6 0 -0.225512 1.141584 0.790239 7 1 0 0.265475 2.041615 -1.143366 8 1 0 1.524675 -0.075526 -1.358214 9 1 0 1.524675 -0.075526 1.358214 10 1 0 -1.251872 1.180840 1.133946 11 1 0 0.265475 2.041615 1.143366 12 1 0 -1.251872 1.180840 -1.133946 13 1 0 0.329703 -1.931563 -2.333220 14 1 0 -1.263775 -1.117145 -1.976605 15 1 0 -1.263775 -1.117145 1.976605 16 1 0 0.329703 -1.931563 2.333220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510042 0.000000 3 C 2.500414 1.315428 0.000000 4 C 3.514230 3.536276 3.858164 0.000000 5 C 2.587298 2.792753 3.536276 1.315428 0.000000 6 C 1.580478 2.587298 3.514230 2.500414 1.510042 7 H 1.084353 2.130378 3.255098 4.406614 3.305266 8 H 2.206153 1.076133 2.070041 3.842590 2.957089 9 H 3.026609 2.957089 3.842590 2.070041 1.076133 10 H 2.181156 3.293967 3.954591 2.624671 2.125220 11 H 2.188596 3.305266 4.406614 3.255098 2.130378 12 H 1.083092 2.125220 2.624671 3.954591 3.293967 13 H 3.483287 2.091284 1.073342 4.376752 4.172012 14 H 2.754508 2.092065 1.074823 4.050602 3.926458 15 H 3.719580 3.926458 4.050602 1.074823 2.092065 16 H 4.416842 4.172012 4.376752 1.073342 2.091284 6 7 8 9 10 6 C 0.000000 7 H 2.188596 0.000000 8 H 3.026609 2.472657 0.000000 9 H 2.206153 3.510808 2.716428 0.000000 10 H 1.083092 2.868697 3.936817 3.055809 0.000000 11 H 1.084353 2.286732 3.510808 2.472657 1.744524 12 H 2.181156 1.744524 3.055809 3.936817 2.267891 13 H 4.416842 4.148014 2.413187 4.301106 4.920332 14 H 3.719580 3.607029 3.040203 4.470061 3.867351 15 H 2.754508 4.695806 4.470061 3.040203 2.447642 16 H 3.483287 5.279860 4.301106 2.413187 3.691435 11 12 13 14 15 11 H 0.000000 12 H 2.868697 0.000000 13 H 5.279860 3.691435 0.000000 14 H 4.695806 2.447642 1.824726 0.000000 15 H 3.607029 3.867351 4.666588 3.953210 0.000000 16 H 4.148014 4.920332 4.666440 4.666588 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): 5.0940365 2.5633978 1.9449758 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9133395417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681897902 A.U. after 10 cycles Convg = 0.2435D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D+01 2.17D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-01 1.06D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.25D-03 1.17D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-05 7.77D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.18D-08 4.95D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.08D-10 3.18D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-12 1.44D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-15 9.14D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097719 -0.000292593 0.000015058 2 6 -0.000104227 -0.000459087 -0.000163516 3 6 0.000166417 0.000717250 -0.001454356 4 6 0.000166417 0.000717249 0.001454356 5 6 -0.000104227 -0.000459087 0.000163516 6 6 -0.000097719 -0.000292594 -0.000015058 7 1 -0.000009394 -0.000022519 0.000002959 8 1 -0.000141058 -0.000091881 0.000067874 9 1 -0.000141058 -0.000091881 -0.000067874 10 1 -0.000004782 -0.000027113 0.000001497 11 1 -0.000009394 -0.000022519 -0.000002959 12 1 -0.000004782 -0.000027113 -0.000001497 13 1 0.000018597 0.000052610 -0.000140701 14 1 0.000172167 0.000123334 -0.000212731 15 1 0.000172167 0.000123334 0.000212731 16 1 0.000018597 0.000052610 0.000140701 ------------------------------------------------------------------- Cartesian Forces: Max 0.001454356 RMS 0.000362191 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 10.45519 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226936 1.136881 -0.789962 2 6 0 0.448926 -0.069230 -1.397220 3 6 0 -0.188831 -1.076309 -1.953563 4 6 0 -0.188831 -1.076309 1.953563 5 6 0 0.448926 -0.069230 1.397220 6 6 0 -0.226936 1.136881 0.789962 7 1 0 0.263795 2.037237 -1.142936 8 1 0 1.523470 -0.086845 -1.342269 9 1 0 1.523470 -0.086845 1.342269 10 1 0 -1.253106 1.175703 1.134287 11 1 0 0.263795 2.037237 1.142936 12 1 0 -1.253106 1.175703 -1.134287 13 1 0 0.332332 -1.922045 -2.359995 14 1 0 -1.261302 -1.100955 -2.019749 15 1 0 -1.261302 -1.100955 2.019749 16 1 0 0.332332 -1.922045 2.359995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510052 0.000000 3 C 2.500726 1.315469 0.000000 4 C 3.525137 3.556499 3.907126 0.000000 5 C 2.587520 2.794441 3.556499 1.315469 0.000000 6 C 1.579923 2.587520 3.525137 2.500726 1.510052 7 H 1.084458 2.129821 3.249024 4.414447 3.305128 8 H 2.206008 1.076093 2.069951 3.843634 2.942747 9 H 3.017919 2.942747 3.843634 2.069951 1.076093 10 H 2.181116 3.294739 3.967248 2.622108 2.125066 11 H 2.188047 3.305128 4.414447 3.249024 2.129821 12 H 1.083094 2.125066 2.622108 3.967248 3.294739 13 H 3.483506 2.091280 1.073345 4.426473 4.190845 14 H 2.755032 2.092099 1.074794 4.115581 3.957905 15 H 3.737954 3.957905 4.115581 1.074794 2.092099 16 H 4.426290 4.190845 4.426473 1.073345 2.091280 6 7 8 9 10 6 C 0.000000 7 H 2.188047 0.000000 8 H 3.017919 2.477547 0.000000 9 H 2.206008 3.503534 2.684539 0.000000 10 H 1.083094 2.868619 3.928961 3.057231 0.000000 11 H 1.084458 2.285871 3.503534 2.477547 1.744508 12 H 2.181116 1.744508 3.057231 3.928961 2.268575 13 H 4.426290 4.142686 2.412993 4.300411 4.931498 14 H 3.737954 3.597634 3.040124 4.481801 3.889882 15 H 2.755032 4.709219 4.481801 3.040124 2.442802 16 H 3.483506 5.286883 4.300411 2.412993 3.689447 11 12 13 14 15 11 H 0.000000 12 H 2.868619 0.000000 13 H 5.286883 3.689447 0.000000 14 H 4.709219 2.442802 1.824727 0.000000 15 H 3.597634 3.889882 4.732443 4.039498 0.000000 16 H 4.142686 4.931498 4.719990 4.732443 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): 5.1393293 2.5274717 1.9300821 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6894623067 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682122326 A.U. after 10 cycles Convg = 0.2326D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D+01 2.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.46D-01 1.06D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-03 1.18D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-05 8.11D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.36D-08 5.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-10 3.13D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-12 1.44D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-15 8.46D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084552 -0.000268881 0.000011061 2 6 -0.000114466 -0.000429442 -0.000191370 3 6 0.000164216 0.000664224 -0.001268052 4 6 0.000164216 0.000664224 0.001268052 5 6 -0.000114466 -0.000429442 0.000191370 6 6 -0.000084552 -0.000268881 -0.000011061 7 1 -0.000007660 -0.000020819 0.000003092 8 1 -0.000130715 -0.000083042 0.000049067 9 1 -0.000130715 -0.000083042 -0.000049067 10 1 -0.000004151 -0.000023436 0.000000794 11 1 -0.000007660 -0.000020819 -0.000003092 12 1 -0.000004151 -0.000023436 -0.000000794 13 1 0.000017745 0.000049897 -0.000125223 14 1 0.000159582 0.000111500 -0.000178187 15 1 0.000159582 0.000111500 0.000178187 16 1 0.000017745 0.000049897 0.000125223 ------------------------------------------------------------------- Cartesian Forces: Max 0.001268052 RMS 0.000323098 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 10.74569 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.228312 1.132001 -0.789706 2 6 0 0.448441 -0.072827 -1.398557 3 6 0 -0.187062 -1.068274 -1.978042 4 6 0 -0.187062 -1.068274 1.978042 5 6 0 0.448441 -0.072827 1.398557 6 6 0 -0.228312 1.132001 0.789706 7 1 0 0.262201 2.032703 -1.142417 8 1 0 1.521856 -0.098239 -1.327711 9 1 0 1.521856 -0.098239 1.327711 10 1 0 -1.254317 1.170590 1.134560 11 1 0 0.262201 2.032703 1.142417 12 1 0 -1.254317 1.170590 -1.134560 13 1 0 0.334962 -1.912159 -2.387216 14 1 0 -1.258424 -1.084537 -2.061969 15 1 0 -1.258424 -1.084537 2.061969 16 1 0 0.334962 -1.912159 2.387216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510068 0.000000 3 C 2.501010 1.315515 0.000000 4 C 3.536006 3.577177 3.956083 0.000000 5 C 2.588069 2.797115 3.577177 1.315515 0.000000 6 C 1.579411 2.588069 3.536006 2.501010 1.510068 7 H 1.084561 2.129213 3.242864 4.422121 3.305222 8 H 2.205908 1.076051 2.069855 3.845695 2.930087 9 H 3.009989 2.930087 3.845695 2.069855 1.076051 10 H 2.181049 3.295778 3.979929 2.619734 2.124892 11 H 2.187456 3.305222 4.422121 3.242864 2.129213 12 H 1.083098 2.124892 2.619734 3.979929 3.295778 13 H 3.483709 2.091283 1.073347 4.476620 4.210475 14 H 2.755508 2.092142 1.074768 4.179685 3.989008 15 H 3.755824 3.989008 4.179685 1.074768 2.092142 16 H 4.435879 4.210475 4.476620 1.073347 2.091283 6 7 8 9 10 6 C 0.000000 7 H 2.187456 0.000000 8 H 3.009989 2.482333 0.000000 9 H 2.205908 3.497024 2.655422 0.000000 10 H 1.083098 2.868395 3.921715 3.058492 0.000000 11 H 1.084561 2.284834 3.497024 2.482333 1.744457 12 H 2.181049 1.744457 3.058492 3.921715 2.269120 13 H 4.435879 4.137240 2.412794 4.301129 4.942879 14 H 3.755824 3.588184 3.040046 4.493626 3.911957 15 H 2.755508 4.722031 4.493626 3.040046 2.438381 16 H 3.483709 5.293915 4.301129 2.412794 3.687587 11 12 13 14 15 11 H 0.000000 12 H 2.868395 0.000000 13 H 5.293915 3.687587 0.000000 14 H 4.722031 2.438381 1.824726 0.000000 15 H 3.588184 3.911957 4.797821 4.123937 0.000000 16 H 4.137240 4.942879 4.774432 4.797821 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): 5.1868439 2.4917232 1.9149674 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4616679795 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682319132 A.U. after 10 cycles Convg = 0.2229D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.14D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-01 1.05D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-03 1.20D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-05 8.38D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.55D-08 5.16D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-10 3.09D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-12 1.43D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-15 7.77D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073030 -0.000243631 0.000007542 2 6 -0.000120595 -0.000400553 -0.000208848 3 6 0.000160000 0.000611004 -0.001087330 4 6 0.000160000 0.000611004 0.001087330 5 6 -0.000120595 -0.000400553 0.000208848 6 6 -0.000073030 -0.000243631 -0.000007542 7 1 -0.000006208 -0.000018991 0.000003099 8 1 -0.000121530 -0.000074787 0.000033512 9 1 -0.000121530 -0.000074787 -0.000033512 10 1 -0.000003559 -0.000020078 0.000000244 11 1 -0.000006208 -0.000018991 -0.000003099 12 1 -0.000003559 -0.000020078 -0.000000244 13 1 0.000016739 0.000046798 -0.000109401 14 1 0.000148183 0.000100239 -0.000146714 15 1 0.000148183 0.000100239 0.000146714 16 1 0.000016739 0.000046798 0.000109401 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087330 RMS 0.000285398 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 11.03620 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.229652 1.126952 -0.789469 2 6 0 0.447824 -0.076482 -1.400324 3 6 0 -0.185205 -1.060041 -2.002487 4 6 0 -0.185205 -1.060041 2.002487 5 6 0 0.447824 -0.076482 1.400324 6 6 0 -0.229652 1.126952 0.789469 7 1 0 0.260677 2.028019 -1.141820 8 1 0 1.519878 -0.109745 -1.314358 9 1 0 1.519878 -0.109745 1.314358 10 1 0 -1.255513 1.165483 1.134772 11 1 0 0.260677 2.028019 1.141820 12 1 0 -1.255513 1.165483 -1.134772 13 1 0 0.337603 -1.901926 -2.414774 14 1 0 -1.255181 -1.067861 -2.103335 15 1 0 -1.255181 -1.067861 2.103335 16 1 0 0.337603 -1.901926 2.414774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510089 0.000000 3 C 2.501265 1.315566 0.000000 4 C 3.546820 3.598227 4.004973 0.000000 5 C 2.588904 2.800649 3.598227 1.315566 0.000000 6 C 1.578939 2.588904 3.546820 2.501265 1.510089 7 H 1.084664 2.128561 3.236615 4.429627 3.305518 8 H 2.205852 1.076009 2.069756 3.848614 2.918888 9 H 3.002726 2.918888 3.848614 2.069756 1.076009 10 H 2.180959 3.297052 3.992607 2.617527 2.124701 11 H 2.186829 3.305518 4.429627 3.236615 2.128561 12 H 1.083103 2.124701 2.617527 3.992607 3.297052 13 H 3.483890 2.091292 1.073349 4.527062 4.230765 14 H 2.755931 2.092195 1.074746 4.242957 4.019787 15 H 3.773225 4.019787 4.242957 1.074746 2.092195 16 H 4.445566 4.230765 4.527062 1.073349 2.091292 6 7 8 9 10 6 C 0.000000 7 H 2.186829 0.000000 8 H 3.002726 2.487045 0.000000 9 H 2.205852 3.491194 2.628716 0.000000 10 H 1.083103 2.868044 3.915002 3.059617 0.000000 11 H 1.084664 2.283640 3.491194 2.487045 1.744377 12 H 2.180959 1.744377 3.059617 3.915002 2.269545 13 H 4.445566 4.131682 2.412592 4.303036 4.954422 14 H 3.773225 3.578660 3.039970 4.505503 3.933594 15 H 2.755931 4.734271 4.505503 3.039970 2.434325 16 H 3.483890 5.300920 4.303036 2.412592 3.685840 11 12 13 14 15 11 H 0.000000 12 H 2.868044 0.000000 13 H 5.300920 3.685840 0.000000 14 H 4.734271 2.434325 1.824724 0.000000 15 H 3.578660 3.933594 4.862709 4.206670 0.000000 16 H 4.131682 4.954422 4.829549 4.862709 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): 5.2365798 2.4562788 1.8997055 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2312545217 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682489477 A.U. after 10 cycles Convg = 0.2147D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-01 1.05D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-03 1.21D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-05 8.59D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.77D-08 5.31D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-10 3.05D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-12 1.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-15 7.19D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062864 -0.000216973 0.000004499 2 6 -0.000123539 -0.000372711 -0.000217567 3 6 0.000154186 0.000557955 -0.000912733 4 6 0.000154186 0.000557955 0.000912733 5 6 -0.000123539 -0.000372711 0.000217567 6 6 -0.000062864 -0.000216973 -0.000004499 7 1 -0.000004969 -0.000017056 0.000003003 8 1 -0.000113730 -0.000067086 0.000020645 9 1 -0.000113730 -0.000067086 -0.000020645 10 1 -0.000002990 -0.000016959 -0.000000173 11 1 -0.000004969 -0.000017056 -0.000003003 12 1 -0.000002990 -0.000016959 0.000000173 13 1 0.000015624 0.000043293 -0.000093496 14 1 0.000138282 0.000089538 -0.000117964 15 1 0.000138282 0.000089538 0.000117964 16 1 0.000015624 0.000043293 0.000093496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912733 RMS 0.000249259 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 11.32671 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230965 1.121742 -0.789251 2 6 0 0.447087 -0.080203 -1.402458 3 6 0 -0.183262 -1.051609 -2.026871 4 6 0 -0.183262 -1.051609 2.026871 5 6 0 0.447087 -0.080203 1.402458 6 6 0 -0.230965 1.121742 0.789251 7 1 0 0.259210 2.023190 -1.141154 8 1 0 1.517564 -0.121405 -1.302033 9 1 0 1.517564 -0.121405 1.302033 10 1 0 -1.256702 1.160371 1.134935 11 1 0 0.259210 2.023190 1.141154 12 1 0 -1.256702 1.160371 -1.134935 13 1 0 0.340265 -1.891368 -2.442570 14 1 0 -1.251596 -1.050893 -2.143927 15 1 0 -1.251596 -1.050893 2.143927 16 1 0 0.340265 -1.891368 2.442570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510116 0.000000 3 C 2.501486 1.315622 0.000000 4 C 3.557565 3.619567 4.053742 0.000000 5 C 2.589983 2.804915 3.619567 1.315622 0.000000 6 C 1.578502 2.589983 3.557565 2.501486 1.510116 7 H 1.084765 2.127872 3.230273 4.436953 3.305982 8 H 2.205836 1.075966 2.069657 3.852232 2.908932 9 H 2.996037 2.908932 3.852232 2.069657 1.075966 10 H 2.180852 3.298527 4.005264 2.615469 2.124497 11 H 2.186171 3.305982 4.436953 3.230273 2.127872 12 H 1.083109 2.124497 2.615469 4.005264 3.298527 13 H 3.484050 2.091306 1.073351 4.577683 4.251584 14 H 2.756298 2.092257 1.074728 4.305449 4.050260 15 H 3.790193 4.050260 4.305449 1.074728 2.092257 16 H 4.455312 4.251584 4.577683 1.073351 2.091306 6 7 8 9 10 6 C 0.000000 7 H 2.186171 0.000000 8 H 2.996037 2.491711 0.000000 9 H 2.205836 3.485958 2.604065 0.000000 10 H 1.083109 2.867582 3.908748 3.060624 0.000000 11 H 1.084765 2.282308 3.485958 2.491711 1.744271 12 H 2.180852 1.744271 3.060624 3.908748 2.269869 13 H 4.455312 4.126017 2.412391 4.305909 4.966080 14 H 3.790193 3.569043 3.039898 4.517392 3.954826 15 H 2.756298 4.745975 4.517392 3.039898 2.430592 16 H 3.484050 5.307863 4.305909 2.412391 3.684199 11 12 13 14 15 11 H 0.000000 12 H 2.867582 0.000000 13 H 5.307863 3.684199 0.000000 14 H 4.745975 2.430592 1.824721 0.000000 15 H 3.569043 3.954826 4.927106 4.287854 0.000000 16 H 4.126017 4.966080 4.885140 4.927106 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): 5.2885466 2.4212489 1.8843617 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9994620933 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682634468 A.U. after 10 cycles Convg = 0.2079D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D+01 2.10D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-01 1.05D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.80D-03 1.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-05 8.75D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-07 5.45D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-10 3.02D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-12 1.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-15 7.05D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053760 -0.000189134 0.000001893 2 6 -0.000124022 -0.000345896 -0.000219401 3 6 0.000147069 0.000505212 -0.000744608 4 6 0.000147069 0.000505212 0.000744608 5 6 -0.000124022 -0.000345896 0.000219401 6 6 -0.000053760 -0.000189134 -0.000001893 7 1 -0.000003896 -0.000015029 0.000002825 8 1 -0.000107252 -0.000059841 0.000009894 9 1 -0.000107252 -0.000059841 -0.000009894 10 1 -0.000002435 -0.000014027 -0.000000481 11 1 -0.000003896 -0.000015029 -0.000002825 12 1 -0.000002435 -0.000014027 0.000000481 13 1 0.000014442 0.000039406 -0.000077739 14 1 0.000129855 0.000079309 -0.000091544 15 1 0.000129855 0.000079309 0.000091544 16 1 0.000014442 0.000039406 0.000077739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744608 RMS 0.000214875 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 = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 11.61723 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.232262 1.116381 -0.789049 2 6 0 0.446237 -0.083998 -1.404901 3 6 0 -0.181230 -1.042974 -2.051172 4 6 0 -0.181230 -1.042974 2.051172 5 6 0 0.446237 -0.083998 1.404901 6 6 0 -0.232262 1.116381 0.789049 7 1 0 0.257795 2.018218 -1.140427 8 1 0 1.514934 -0.133256 -1.290578 9 1 0 1.514934 -0.133256 1.290578 10 1 0 -1.257888 1.155248 1.135056 11 1 0 0.257795 2.018218 1.140427 12 1 0 -1.257888 1.155248 -1.135056 13 1 0 0.342961 -1.880505 -2.470517 14 1 0 -1.247684 -1.033602 -2.183818 15 1 0 -1.247684 -1.033602 2.183818 16 1 0 0.342961 -1.880505 2.470517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510147 0.000000 3 C 2.501674 1.315681 0.000000 4 C 3.568231 3.641125 4.102344 0.000000 5 C 2.591271 2.809802 3.641125 1.315681 0.000000 6 C 1.578098 2.591271 3.568231 2.501674 1.510147 7 H 1.084865 2.127151 3.223833 4.444091 3.306587 8 H 2.205860 1.075923 2.069557 3.856404 2.900025 9 H 2.989838 2.900025 3.856404 2.069557 1.075923 10 H 2.180734 3.300175 4.017888 2.613549 2.124285 11 H 2.185485 3.306587 4.444091 3.223833 2.127151 12 H 1.083116 2.124285 2.613549 4.017888 3.300175 13 H 3.484185 2.091325 1.073352 4.628381 4.272818 14 H 2.756609 2.092325 1.074712 4.367214 4.080444 15 H 3.806764 4.080444 4.367214 1.074712 2.092325 16 H 4.465085 4.272818 4.628381 1.073352 2.091325 6 7 8 9 10 6 C 0.000000 7 H 2.185485 0.000000 8 H 2.989838 2.496354 0.000000 9 H 2.205860 3.481239 2.581156 0.000000 10 H 1.083116 2.867025 3.902881 3.061531 0.000000 11 H 1.084865 2.280854 3.481239 2.496354 1.744144 12 H 2.180734 1.744144 3.061531 3.902881 2.270112 13 H 4.465085 4.120247 2.412189 4.309552 4.977818 14 H 3.806764 3.559317 3.039829 4.529251 3.975688 15 H 2.756609 4.757171 4.529251 3.039829 2.427153 16 H 3.484185 5.314717 4.309552 2.412189 3.682658 11 12 13 14 15 11 H 0.000000 12 H 2.867025 0.000000 13 H 5.314717 3.682658 0.000000 14 H 4.757171 2.427153 1.824718 0.000000 15 H 3.559317 3.975688 4.991016 4.367637 0.000000 16 H 4.120247 4.977818 4.941035 4.991016 1.824718 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): 5.3427653 2.3867226 1.8689900 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7673529963 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682755147 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.08D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.24D-01 1.04D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-03 1.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-05 8.86D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-07 5.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-10 3.02D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-12 1.41D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-15 7.33D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045457 -0.000160353 -0.000000328 2 6 -0.000122565 -0.000319919 -0.000216052 3 6 0.000138839 0.000452748 -0.000583086 4 6 0.000138839 0.000452748 0.000583086 5 6 -0.000122565 -0.000319919 0.000216052 6 6 -0.000045457 -0.000160353 0.000000328 7 1 -0.000002956 -0.000012924 0.000002582 8 1 -0.000101892 -0.000052930 0.000000769 9 1 -0.000101892 -0.000052930 -0.000000769 10 1 -0.000001889 -0.000011244 -0.000000708 11 1 -0.000002956 -0.000012924 -0.000002582 12 1 -0.000001889 -0.000011244 0.000000708 13 1 0.000013217 0.000035184 -0.000062298 14 1 0.000122704 0.000069438 -0.000067093 15 1 0.000122704 0.000069438 0.000067093 16 1 0.000013217 0.000035184 0.000062298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583086 RMS 0.000182488 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 = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 11.90775 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233549 1.110876 -0.788862 2 6 0 0.445277 -0.087874 -1.407607 3 6 0 -0.179108 -1.034136 -2.075372 4 6 0 -0.179108 -1.034136 2.075372 5 6 0 0.445277 -0.087874 1.407607 6 6 0 -0.233549 1.110876 0.788862 7 1 0 0.256426 2.013107 -1.139646 8 1 0 1.511999 -0.145333 -1.279864 9 1 0 1.511999 -0.145333 1.279864 10 1 0 -1.259076 1.150110 1.135144 11 1 0 0.256426 2.013107 1.139646 12 1 0 -1.259076 1.150110 -1.135144 13 1 0 0.345700 -1.869354 -2.498546 14 1 0 -1.243454 -1.015960 -2.223072 15 1 0 -1.243454 -1.015960 2.223072 16 1 0 0.345700 -1.869354 2.498546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510183 0.000000 3 C 2.501829 1.315742 0.000000 4 C 3.578810 3.662842 4.150744 0.000000 5 C 2.592737 2.815214 3.662842 1.315742 0.000000 6 C 1.577724 2.592737 3.578810 2.501829 1.510183 7 H 1.084963 2.126404 3.217292 4.451036 3.307308 8 H 2.205920 1.075879 2.069455 3.861013 2.892006 9 H 2.984062 2.892006 3.861013 2.069455 1.075879 10 H 2.180607 3.301971 4.030469 2.611760 2.124067 11 H 2.184774 3.307308 4.451036 3.217292 2.126404 12 H 1.083124 2.124067 2.611760 4.030469 3.301971 13 H 3.484296 2.091347 1.073354 4.679075 4.294371 14 H 2.756864 2.092400 1.074699 4.428294 4.110351 15 H 3.822968 4.110351 4.428294 1.074699 2.092400 16 H 4.474858 4.294371 4.679075 1.073354 2.091347 6 7 8 9 10 6 C 0.000000 7 H 2.184774 0.000000 8 H 2.984062 2.500998 0.000000 9 H 2.205920 3.476975 2.559728 0.000000 10 H 1.083124 2.866388 3.897345 3.062348 0.000000 11 H 1.084963 2.279292 3.476975 2.500998 1.743999 12 H 2.180607 1.743999 3.062348 3.897345 2.270288 13 H 4.474858 4.114375 2.411988 4.313801 4.989607 14 H 3.822968 3.549465 3.039762 4.541043 3.996213 15 H 2.756864 4.767888 4.541043 3.039762 2.423982 16 H 3.484296 5.321458 4.313801 2.411988 3.681214 11 12 13 14 15 11 H 0.000000 12 H 2.866388 0.000000 13 H 5.321458 3.681214 0.000000 14 H 4.767888 2.423982 1.824713 0.000000 15 H 3.549465 3.996213 5.054441 4.446144 0.000000 16 H 4.114375 4.989607 4.997092 5.054441 1.824713 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): 5.3992676 2.3527679 1.8536332 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5357813948 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 390499 trying DSYEV. SCF Done: E(RHF) = -231.682852484 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D+01 2.06D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-01 1.04D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-03 1.26D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-05 8.95D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 5.67D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-10 3.02D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-12 1.46D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-15 7.61D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037746 -0.000130827 -0.000002218 2 6 -0.000119527 -0.000294544 -0.000208879 3 6 0.000129617 0.000400452 -0.000428115 4 6 0.000129617 0.000400452 0.000428115 5 6 -0.000119527 -0.000294544 0.000208879 6 6 -0.000037746 -0.000130827 0.000002218 7 1 -0.000002128 -0.000010752 0.000002288 8 1 -0.000097418 -0.000046238 -0.000007110 9 1 -0.000097418 -0.000046238 0.000007110 10 1 -0.000001347 -0.000008584 -0.000000877 11 1 -0.000002128 -0.000010752 -0.000002288 12 1 -0.000001347 -0.000008584 0.000000877 13 1 0.000011962 0.000030679 -0.000047277 14 1 0.000116586 0.000059814 -0.000044308 15 1 0.000116586 0.000059814 0.000044308 16 1 0.000011962 0.000030679 0.000047277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428115 RMS 0.000152479 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 = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 12.19827 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234832 1.105234 -0.788688 2 6 0 0.444211 -0.091838 -1.410536 3 6 0 -0.176891 -1.025093 -2.099456 4 6 0 -0.176891 -1.025093 2.099456 5 6 0 0.444211 -0.091838 1.410536 6 6 0 -0.234832 1.105234 0.788688 7 1 0 0.255100 2.007859 -1.138816 8 1 0 1.508765 -0.157667 -1.269783 9 1 0 1.508765 -0.157667 1.269783 10 1 0 -1.260271 1.144955 1.135205 11 1 0 0.255100 2.007859 1.138816 12 1 0 -1.260271 1.144955 -1.135205 13 1 0 0.348488 -1.857929 -2.526600 14 1 0 -1.238910 -0.997943 -2.261741 15 1 0 -1.238910 -0.997943 2.261741 16 1 0 0.348488 -1.857929 2.526600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510224 0.000000 3 C 2.501952 1.315806 0.000000 4 C 3.589294 3.684668 4.198912 0.000000 5 C 2.594354 2.821073 3.684668 1.315806 0.000000 6 C 1.577376 2.594354 3.589294 2.501952 1.510224 7 H 1.085060 2.125634 3.210645 4.457782 3.308125 8 H 2.206015 1.075834 2.069353 3.865959 2.884739 9 H 2.978650 2.884739 3.865959 2.069353 1.075834 10 H 2.180474 3.303894 4.043001 2.610096 2.123847 11 H 2.184042 3.308125 4.457782 3.210645 2.125634 12 H 1.083133 2.123847 2.610096 4.043001 3.303894 13 H 3.484384 2.091372 1.073355 4.729697 4.316165 14 H 2.757065 2.092480 1.074689 4.488726 4.139993 15 H 3.838833 4.139993 4.488726 1.074689 2.092480 16 H 4.484610 4.316165 4.729697 1.073355 2.091372 6 7 8 9 10 6 C 0.000000 7 H 2.184042 0.000000 8 H 2.978650 2.505660 0.000000 9 H 2.206015 3.473116 2.539567 0.000000 10 H 1.083133 2.865681 3.892089 3.063086 0.000000 11 H 1.085060 2.277633 3.473116 2.505660 1.743837 12 H 2.180474 1.743837 3.063086 3.892089 2.270410 13 H 4.484610 4.108403 2.411787 4.318525 5.001423 14 H 3.838833 3.539473 3.039697 4.552740 4.016430 15 H 2.757065 4.778148 4.552740 3.039697 2.421064 16 H 3.484384 5.328068 4.318525 2.411787 3.679864 11 12 13 14 15 11 H 0.000000 12 H 2.865681 0.000000 13 H 5.328068 3.679864 0.000000 14 H 4.778148 2.421064 1.824707 0.000000 15 H 3.539473 4.016430 5.117383 4.523482 0.000000 16 H 4.108403 5.001423 5.053200 5.117383 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): 5.4580938 2.3194355 1.8383251 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3054156606 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682927371 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D+01 2.04D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-01 1.03D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-03 1.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-05 9.00D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.77D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-10 3.02D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-12 1.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-15 7.88D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030465 -0.000100702 -0.000003827 2 6 -0.000115152 -0.000269549 -0.000198907 3 6 0.000119480 0.000348190 -0.000279508 4 6 0.000119480 0.000348190 0.000279508 5 6 -0.000115152 -0.000269549 0.000198907 6 6 -0.000030465 -0.000100702 0.000003827 7 1 -0.000001394 -0.000008518 0.000001954 8 1 -0.000093629 -0.000039671 -0.000014028 9 1 -0.000093629 -0.000039671 0.000014028 10 1 -0.000000807 -0.000006028 -0.000001004 11 1 -0.000001394 -0.000008518 -0.000001954 12 1 -0.000000807 -0.000006028 0.000001004 13 1 0.000010684 0.000025938 -0.000032736 14 1 0.000111281 0.000050339 -0.000022944 15 1 0.000111281 0.000050339 0.000022944 16 1 0.000010684 0.000025938 0.000032736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348190 RMS 0.000125525 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 = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 12.48879 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236118 1.099460 -0.788527 2 6 0 0.443042 -0.095894 -1.413656 3 6 0 -0.174578 -1.015845 -2.123411 4 6 0 -0.174578 -1.015845 2.123411 5 6 0 0.443042 -0.095894 1.413656 6 6 0 -0.236118 1.099460 0.788527 7 1 0 0.253815 2.002474 -1.137943 8 1 0 1.505234 -0.170283 -1.260250 9 1 0 1.505234 -0.170283 1.260250 10 1 0 -1.261476 1.139782 1.135244 11 1 0 0.253815 2.002474 1.137943 12 1 0 -1.261476 1.139782 -1.135244 13 1 0 0.351332 -1.846242 -2.554631 14 1 0 -1.234051 -0.979531 -2.299868 15 1 0 -1.234051 -0.979531 2.299868 16 1 0 0.351332 -1.846242 2.554631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510270 0.000000 3 C 2.502043 1.315870 0.000000 4 C 3.599678 3.706563 4.246822 0.000000 5 C 2.596101 2.827313 3.706563 1.315870 0.000000 6 C 1.577054 2.596101 3.599678 2.502043 1.510270 7 H 1.085155 2.124847 3.203891 4.464325 3.309021 8 H 2.206145 1.075788 2.069249 3.871163 2.878118 9 H 2.973557 2.878118 3.871163 2.069249 1.075788 10 H 2.180339 3.305929 4.055478 2.608552 2.123626 11 H 2.183290 3.309021 4.464325 3.203891 2.124847 12 H 1.083143 2.123626 2.608552 4.055478 3.305929 13 H 3.484448 2.091399 1.073355 4.780191 4.338137 14 H 2.757213 2.092564 1.074681 4.548538 4.169378 15 H 3.854381 4.169379 4.548538 1.074681 2.092564 16 H 4.494326 4.338137 4.780191 1.073355 2.091399 6 7 8 9 10 6 C 0.000000 7 H 2.183290 0.000000 8 H 2.973557 2.510355 0.000000 9 H 2.206145 3.469619 2.520499 0.000000 10 H 1.083143 2.864913 3.887074 3.063753 0.000000 11 H 1.085155 2.275886 3.469619 2.510355 1.743661 12 H 2.180339 1.743661 3.063753 3.887074 2.270488 13 H 4.494326 4.102332 2.411587 4.323615 5.013249 14 H 3.854381 3.529330 3.039634 4.564319 4.036363 15 H 2.757213 4.787969 4.564319 3.039634 2.418385 16 H 3.484448 5.334532 4.323615 2.411587 3.678606 11 12 13 14 15 11 H 0.000000 12 H 2.864913 0.000000 13 H 5.334532 3.678606 0.000000 14 H 4.787969 2.418385 1.824701 0.000000 15 H 3.529330 4.036363 5.179845 4.599736 0.000000 16 H 4.102332 5.013249 5.109263 5.179845 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): 5.5192914 2.2867622 1.8230927 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0767782673 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682980627 A.U. after 10 cycles Convg = 0.1903D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D+01 2.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.08D-01 1.03D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-03 1.29D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-05 9.02D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 5.86D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-10 3.01D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-12 1.55D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-15 8.16D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.02 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 -0.000023487 -0.000070077 -0.000005196 2 6 -0.000109608 -0.000244747 -0.000186896 3 6 0.000108470 0.000295834 -0.000136997 4 6 0.000108470 0.000295834 0.000136997 5 6 -0.000109608 -0.000244747 0.000186896 6 6 -0.000023487 -0.000070077 0.000005196 7 1 -0.000000742 -0.000006228 0.000001588 8 1 -0.000090369 -0.000033151 -0.000020199 9 1 -0.000090369 -0.000033151 0.000020199 10 1 -0.000000265 -0.000003563 -0.000001103 11 1 -0.000000742 -0.000006228 -0.000001588 12 1 -0.000000265 -0.000003563 0.000001103 13 1 0.000009383 0.000020996 -0.000018703 14 1 0.000106618 0.000040936 -0.000002800 15 1 0.000106618 0.000040936 0.000002800 16 1 0.000009383 0.000020996 0.000018703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295834 RMS 0.000102884 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 = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 12.77932 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001469 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.602802 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00109 0.29050 3 -0.00419 0.58092 4 -0.00879 0.87135 5 -0.01434 1.16177 6 -0.02037 1.45218 7 -0.02650 1.74260 8 -0.03249 2.03302 9 -0.03813 2.32343 10 -0.04327 2.61380 11 -0.04783 2.90408 12 -0.05177 3.19424 13 -0.05514 3.48431 14 -0.05804 3.77445 15 -0.06056 4.06473 16 -0.06276 4.35512 17 -0.06470 4.64557 18 -0.06640 4.93604 19 -0.06790 5.22653 20 -0.06921 5.51702 21 -0.07037 5.80750 22 -0.07139 6.09797 23 -0.07229 6.38842 24 -0.07310 6.67886 25 -0.07383 6.96929 26 -0.07449 7.25974 27 -0.07510 7.55020 28 -0.07566 7.84068 29 -0.07618 8.13117 30 -0.07666 8.42168 31 -0.07711 8.71218 32 -0.07752 9.00269 33 -0.07790 9.29319 34 -0.07825 9.58369 35 -0.07856 9.87419 36 -0.07884 10.16469 37 -0.07910 10.45519 38 -0.07932 10.74569 39 -0.07952 11.03620 40 -0.07969 11.32671 41 -0.07983 11.61723 42 -0.07995 11.90775 43 -0.08005 12.19827 44 -0.08013 12.48879 45 -0.08018 12.77932 -------------------------------------------------------------------------- Total number of points: 44 Total number of gradient calculations: 45 Total number of Hessian calculations: 45 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236118 1.099460 -0.788527 2 6 0 0.443042 -0.095894 -1.413656 3 6 0 -0.174578 -1.015845 -2.123411 4 6 0 -0.174578 -1.015845 2.123411 5 6 0 0.443042 -0.095894 1.413656 6 6 0 -0.236118 1.099460 0.788527 7 1 0 0.253815 2.002474 -1.137943 8 1 0 1.505234 -0.170283 -1.260250 9 1 0 1.505234 -0.170283 1.260250 10 1 0 -1.261476 1.139782 1.135244 11 1 0 0.253815 2.002474 1.137943 12 1 0 -1.261476 1.139782 -1.135244 13 1 0 0.351332 -1.846242 -2.554631 14 1 0 -1.234051 -0.979531 -2.299868 15 1 0 -1.234051 -0.979531 2.299868 16 1 0 0.351332 -1.846242 2.554631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510270 0.000000 3 C 2.502043 1.315870 0.000000 4 C 3.599678 3.706563 4.246822 0.000000 5 C 2.596101 2.827313 3.706563 1.315870 0.000000 6 C 1.577054 2.596101 3.599678 2.502043 1.510270 7 H 1.085155 2.124847 3.203891 4.464325 3.309021 8 H 2.206145 1.075788 2.069249 3.871163 2.878118 9 H 2.973557 2.878118 3.871163 2.069249 1.075788 10 H 2.180339 3.305929 4.055478 2.608552 2.123626 11 H 2.183290 3.309021 4.464325 3.203891 2.124847 12 H 1.083143 2.123626 2.608552 4.055478 3.305929 13 H 3.484448 2.091399 1.073355 4.780191 4.338137 14 H 2.757213 2.092564 1.074681 4.548538 4.169378 15 H 3.854381 4.169379 4.548538 1.074681 2.092564 16 H 4.494326 4.338137 4.780191 1.073355 2.091399 6 7 8 9 10 6 C 0.000000 7 H 2.183290 0.000000 8 H 2.973557 2.510355 0.000000 9 H 2.206145 3.469619 2.520499 0.000000 10 H 1.083143 2.864913 3.887074 3.063753 0.000000 11 H 1.085155 2.275886 3.469619 2.510355 1.743661 12 H 2.180339 1.743661 3.063753 3.887074 2.270488 13 H 4.494326 4.102332 2.411587 4.323615 5.013249 14 H 3.854381 3.529330 3.039634 4.564319 4.036363 15 H 2.757213 4.787969 4.564319 3.039634 2.418385 16 H 3.484448 5.334532 4.323615 2.411587 3.678606 11 12 13 14 15 11 H 0.000000 12 H 2.864913 0.000000 13 H 5.334532 3.678606 0.000000 14 H 4.787969 2.418385 1.824701 0.000000 15 H 3.529330 4.036363 5.179845 4.599736 0.000000 16 H 4.102332 5.013249 5.109263 5.179845 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): 5.5192914 2.2867622 1.8230927 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17027 -11.16965 -11.16877 -11.16839 -11.15400 Alpha occ. eigenvalues -- -11.15398 -1.09488 -1.04762 -0.97345 -0.86745 Alpha occ. eigenvalues -- -0.77395 -0.73352 -0.65980 -0.62247 -0.60842 Alpha occ. eigenvalues -- -0.58391 -0.56072 -0.52348 -0.49380 -0.48185 Alpha occ. eigenvalues -- -0.45670 -0.35954 -0.35630 Alpha virt. eigenvalues -- 0.18092 0.20792 0.27373 0.27744 0.31036 Alpha virt. eigenvalues -- 0.31443 0.33319 0.33539 0.35636 0.37998 Alpha virt. eigenvalues -- 0.41159 0.43269 0.45873 0.46654 0.58320 Alpha virt. eigenvalues -- 0.58891 0.63410 0.84210 0.92864 0.94559 Alpha virt. eigenvalues -- 0.95152 0.97934 1.01068 1.02263 1.08169 Alpha virt. eigenvalues -- 1.08321 1.09253 1.10225 1.12332 1.13236 Alpha virt. eigenvalues -- 1.17158 1.20483 1.26888 1.30972 1.32942 Alpha virt. eigenvalues -- 1.34801 1.35831 1.37640 1.40090 1.41733 Alpha virt. eigenvalues -- 1.42639 1.46247 1.59530 1.69063 1.69498 Alpha virt. eigenvalues -- 1.76723 1.92586 1.95779 2.14927 2.25518 Alpha virt. eigenvalues -- 2.65435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449936 0.273406 -0.080680 0.001233 -0.066245 0.219588 2 C 0.273406 5.266326 0.548937 0.000078 -0.016534 -0.066245 3 C -0.080680 0.548937 5.187926 -0.000279 0.000078 0.001233 4 C 0.001233 0.000078 -0.000279 5.187926 0.548937 -0.080680 5 C -0.066245 -0.016534 0.000078 0.548937 5.266326 0.273406 6 C 0.219588 -0.066245 0.001233 -0.080680 0.273406 5.449936 7 H 0.387064 -0.049887 0.001229 -0.000032 0.002764 -0.044974 8 H -0.040297 0.399459 -0.040925 -0.000010 0.000221 0.000132 9 H 0.000132 0.000221 -0.000010 -0.040925 0.399459 -0.040297 10 H -0.038856 0.002677 0.000000 0.001106 -0.051179 0.394154 11 H -0.044974 0.002764 -0.000032 0.001229 -0.049887 0.387064 12 H 0.394154 -0.051179 0.001106 0.000000 0.002677 -0.038856 13 H 0.002687 -0.051075 0.395934 0.000007 0.000017 -0.000069 14 H -0.001809 -0.055099 0.400192 -0.000009 0.000030 0.000013 15 H 0.000013 0.000030 -0.000009 0.400192 -0.055099 -0.001809 16 H -0.000069 0.000017 0.000007 0.395934 -0.051075 0.002687 7 8 9 10 11 12 1 C 0.387064 -0.040297 0.000132 -0.038856 -0.044974 0.394154 2 C -0.049887 0.399459 0.000221 0.002677 0.002764 -0.051179 3 C 0.001229 -0.040925 -0.000010 0.000000 -0.000032 0.001106 4 C -0.000032 -0.000010 -0.040925 0.001106 0.001229 0.000000 5 C 0.002764 0.000221 0.399459 -0.051179 -0.049887 0.002677 6 C -0.044974 0.000132 -0.040297 0.394154 0.387064 -0.038856 7 H 0.508358 -0.000749 0.000056 0.001904 -0.003544 -0.024084 8 H -0.000749 0.460229 0.000979 -0.000009 0.000056 0.002234 9 H 0.000056 0.000979 0.460229 0.002234 -0.000749 -0.000009 10 H 0.001904 -0.000009 0.002234 0.491359 -0.024084 -0.004466 11 H -0.003544 0.000056 -0.000749 -0.024084 0.508358 0.001904 12 H -0.024084 0.002234 -0.000009 -0.004466 0.001904 0.491359 13 H -0.000067 -0.002069 -0.000002 0.000001 0.000001 0.000066 14 H 0.000062 0.002321 0.000001 -0.000005 -0.000001 0.002441 15 H -0.000001 0.000001 0.002321 0.002441 0.000062 -0.000005 16 H 0.000001 -0.000002 -0.002069 0.000066 -0.000067 0.000001 13 14 15 16 1 C 0.002687 -0.001809 0.000013 -0.000069 2 C -0.051075 -0.055099 0.000030 0.000017 3 C 0.395934 0.400192 -0.000009 0.000007 4 C 0.000007 -0.000009 0.400192 0.395934 5 C 0.000017 0.000030 -0.055099 -0.051075 6 C -0.000069 0.000013 -0.001809 0.002687 7 H -0.000067 0.000062 -0.000001 0.000001 8 H -0.002069 0.002321 0.000001 -0.000002 9 H -0.000002 0.000001 0.002321 -0.002069 10 H 0.000001 -0.000005 0.002441 0.000066 11 H 0.000001 -0.000001 0.000062 -0.000067 12 H 0.000066 0.002441 -0.000005 0.000001 13 H 0.468130 -0.021812 0.000000 0.000000 14 H -0.021812 0.471033 0.000000 0.000000 15 H 0.000000 0.000000 0.471033 -0.021812 16 H 0.000000 0.000000 -0.021812 0.468130 Mulliken atomic charges: 1 1 C -0.455283 2 C -0.203896 3 C -0.414705 4 C -0.414705 5 C -0.203896 6 C -0.455283 7 H 0.221901 8 H 0.218430 9 H 0.218430 10 H 0.222658 11 H 0.221901 12 H 0.222658 13 H 0.208253 14 H 0.202641 15 H 0.202641 16 H 0.208253 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010723 2 C 0.014534 3 C -0.003810 4 C -0.003810 5 C 0.014534 6 C -0.010723 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.102357 2 C 0.011992 3 C -0.131263 4 C -0.131263 5 C 0.011992 6 C 0.102357 7 H -0.038412 8 H 0.017832 9 H 0.017832 10 H -0.029461 11 H -0.038412 12 H -0.029461 13 H 0.032298 14 H 0.034658 15 H 0.034658 16 H 0.032298 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.034483 2 C 0.029824 3 C -0.064307 4 C -0.064307 5 C 0.029824 6 C 0.034483 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): = 723.7933 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0535 Y= 0.3519 Z= 0.0000 Tot= 0.3560 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3283 YY= -38.2315 ZZ= -41.7817 XY= -0.2784 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4522 YY= 0.5490 ZZ= -3.0013 XY= -0.2784 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5047 YYY= 0.2256 ZZZ= 0.0000 XYY= 2.0339 XXY= -0.8134 XXZ= 0.0000 XZZ= -3.0548 YZZ= -7.7035 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.1783 YYYY= -260.6406 ZZZZ= -685.0774 XXXY= 5.9806 XXXZ= 0.0000 YYYX= 6.3076 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -60.6882 XXZZ= -115.8584 YYZZ= -134.8917 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.3310 N-N= 2.190767782673D+02 E-N=-9.764195232538D+02 KE= 2.312658307468D+02 Exact polarizability: 52.298 4.409 60.753 0.000 0.000 55.001 Approx polarizability: 49.011 6.189 51.699 0.000 0.000 39.892 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023487 -0.000070077 -0.000005196 2 6 -0.000109608 -0.000244747 -0.000186896 3 6 0.000108470 0.000295834 -0.000136997 4 6 0.000108470 0.000295834 0.000136997 5 6 -0.000109608 -0.000244747 0.000186896 6 6 -0.000023487 -0.000070077 0.000005196 7 1 -0.000000742 -0.000006228 0.000001588 8 1 -0.000090369 -0.000033151 -0.000020199 9 1 -0.000090369 -0.000033151 0.000020199 10 1 -0.000000265 -0.000003563 -0.000001103 11 1 -0.000000742 -0.000006228 -0.000001588 12 1 -0.000000265 -0.000003563 0.000001103 13 1 0.000009383 0.000020996 -0.000018703 14 1 0.000106618 0.000040936 -0.000002800 15 1 0.000106618 0.000040936 0.000002800 16 1 0.000009383 0.000020996 0.000018703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295834 RMS 0.000102884 This type of calculation cannot be archived. ... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 0 days 0 hours 9 minutes 34.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 14:58:31 2012.