Entering Link 1 = C:\G09W\l1.exe PID= 304. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 09-Nov-2011 ****************************************** --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcfc) rhf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3/23(3); 2/29=1/2; 7/9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/18=10,22=1,42=50,44=3/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 7/9=1,25=1,44=-1/16; 99/5=20,9=1/99; ------------------ Cope Boat TS IRC 1 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.20642 1.07001 0.17831 C 0. 1.38975 -0.4138 C -1.20642 1.07001 0.17831 C -1.20642 -1.07001 0.17831 C 0. -1.38975 -0.4138 C 1.20642 -1.07001 0.17831 H 2.12383 1.27604 -0.34057 H 0. 1.56682 -1.4755 H 0. -1.56682 -1.4755 H 1.28088 -1.09603 1.24989 H 2.12383 -1.27604 -0.34057 H 1.28088 1.09603 1.24989 H -2.12383 1.27604 -0.34057 H -1.28088 1.09603 1.24989 H -1.28088 -1.09603 1.24989 H -2.12383 -1.27604 -0.34057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes Max correction cycles = 20 Initial Hessian = CalcFC Hessian eveluation = All updating Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206418 1.070009 0.178305 2 6 0 0.000000 1.389748 -0.413800 3 6 0 -1.206418 1.070009 0.178305 4 6 0 -1.206418 -1.070009 0.178305 5 6 0 0.000000 -1.389748 -0.413800 6 6 0 1.206418 -1.070009 0.178305 7 1 0 2.123827 1.276036 -0.340566 8 1 0 0.000000 1.566825 -1.475502 9 1 0 0.000000 -1.566825 -1.475502 10 1 0 1.280884 -1.096033 1.249887 11 1 0 2.123827 -1.276036 -0.340566 12 1 0 1.280884 1.096033 1.249887 13 1 0 -2.123827 1.276036 -0.340566 14 1 0 -1.280884 1.096033 1.249887 15 1 0 -1.280884 -1.096033 1.249887 16 1 0 -2.123827 -1.276036 -0.340566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381400 0.000000 3 C 2.412837 1.381400 0.000000 4 C 3.225130 2.802935 2.140019 0.000000 5 C 2.802935 2.779497 2.802935 1.381400 0.000000 6 C 2.140019 2.802935 3.225130 2.412837 1.381400 7 H 1.073924 2.128129 3.376716 4.106543 3.409166 8 H 2.106502 1.076368 2.106502 3.338176 3.141423 9 H 3.338176 3.141423 3.338176 2.106502 1.076368 10 H 2.417761 3.253863 3.467953 2.708438 2.120091 11 H 2.571925 3.409166 4.106543 3.376716 2.128129 12 H 1.074481 2.120091 2.708438 3.467953 3.253863 13 H 3.376716 2.128129 1.073924 2.571925 3.409166 14 H 2.708438 2.120091 1.074481 2.417761 3.253863 15 H 3.467953 3.253863 2.417761 1.074481 2.120091 16 H 4.106543 3.409166 2.571925 1.073924 2.128129 6 7 8 9 10 6 C 0.000000 7 H 2.571925 0.000000 8 H 3.338176 2.425547 0.000000 9 H 2.106502 3.725665 3.133649 0.000000 10 H 1.074481 2.977718 4.019853 3.047959 0.000000 11 H 1.073924 2.552073 3.725665 2.425547 1.809003 12 H 2.417761 1.809003 3.047959 4.019853 2.192065 13 H 4.106543 4.247654 2.425547 3.725665 4.443907 14 H 3.467953 3.762180 3.047959 4.019853 3.371618 15 H 2.708438 4.443907 4.019853 3.047959 2.561768 16 H 3.376716 4.955365 3.725665 2.425547 3.762180 11 12 13 14 15 11 H 0.000000 12 H 2.977718 0.000000 13 H 4.955365 3.762180 0.000000 14 H 4.443907 2.561768 1.809003 0.000000 15 H 3.762180 3.371618 2.977718 2.192065 0.000000 16 H 4.247654 4.443907 2.552073 2.977718 1.809003 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Rotational constants (GHZ): 4.5348783 3.7589058 2.3802255 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8324474813 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.602802232 A.U. after 11 cycles Convg = 0.2252D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 7.60D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 4.43D-03 2.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 4.05D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.61D-07 9.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.51D-09 7.34D-06. 7 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 6.59D-12 4.77D-07. Inverted reduced A of dimension 232 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16899 -11.16866 -11.16838 -11.15178 Alpha occ. eigenvalues -- -11.15087 -1.09240 -1.03910 -0.94467 -0.87852 Alpha occ. eigenvalues -- -0.77579 -0.72499 -0.66476 -0.62742 -0.61200 Alpha occ. eigenvalues -- -0.56342 -0.54070 -0.52284 -0.50449 -0.48521 Alpha occ. eigenvalues -- -0.47656 -0.31346 -0.29216 Alpha virt. eigenvalues -- 0.14566 0.17065 0.26435 0.28736 0.30571 Alpha virt. eigenvalues -- 0.31836 0.34069 0.35696 0.37638 0.38684 Alpha virt. eigenvalues -- 0.38922 0.42533 0.43029 0.48108 0.53552 Alpha virt. eigenvalues -- 0.59316 0.63310 0.84109 0.87181 0.96818 Alpha virt. eigenvalues -- 0.96900 0.98627 1.00489 1.01010 1.07041 Alpha virt. eigenvalues -- 1.08308 1.09472 1.12974 1.16185 1.18649 Alpha virt. eigenvalues -- 1.25695 1.25780 1.31747 1.32581 1.32648 Alpha virt. eigenvalues -- 1.36831 1.37288 1.37370 1.40830 1.41329 Alpha virt. eigenvalues -- 1.43845 1.46686 1.47383 1.61220 1.78602 Alpha virt. eigenvalues -- 1.84888 1.86653 1.97396 2.11069 2.63497 Alpha virt. eigenvalues -- 2.69580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342174 0.439179 -0.105764 -0.020018 -0.032990 0.081161 2 C 0.439179 5.282083 0.439179 -0.032990 -0.086040 -0.032990 3 C -0.105764 0.439179 5.342174 0.081161 -0.032990 -0.020018 4 C -0.020018 -0.032990 0.081161 5.342174 0.439179 -0.105764 5 C -0.032990 -0.086040 -0.032990 0.439179 5.282083 0.439179 6 C 0.081161 -0.032990 -0.020018 -0.105764 0.439179 5.342174 7 H 0.392472 -0.044238 0.003246 0.000121 0.000417 -0.009500 8 H -0.043486 0.407755 -0.043486 0.000475 -0.000293 0.000475 9 H 0.000475 -0.000293 0.000475 -0.043486 0.407755 -0.043486 10 H -0.016288 -0.000074 0.000333 0.000913 -0.054330 0.395186 11 H -0.009500 0.000417 0.000121 0.003246 -0.044238 0.392472 12 H 0.395186 -0.054330 0.000913 0.000333 -0.000074 -0.016288 13 H 0.003246 -0.044238 0.392472 -0.009500 0.000417 0.000121 14 H 0.000913 -0.054330 0.395186 -0.016288 -0.000074 0.000333 15 H 0.000333 -0.000074 -0.016288 0.395186 -0.054330 0.000913 16 H 0.000121 0.000417 -0.009500 0.392472 -0.044238 0.003246 7 8 9 10 11 12 1 C 0.392472 -0.043486 0.000475 -0.016288 -0.009500 0.395186 2 C -0.044238 0.407755 -0.000293 -0.000074 0.000417 -0.054330 3 C 0.003246 -0.043486 0.000475 0.000333 0.000121 0.000913 4 C 0.000121 0.000475 -0.043486 0.000913 0.003246 0.000333 5 C 0.000417 -0.000293 0.407755 -0.054330 -0.044238 -0.000074 6 C -0.009500 0.000475 -0.043486 0.395186 0.392472 -0.016288 7 H 0.468272 -0.002369 -0.000007 0.000226 -0.000080 -0.023450 8 H -0.002369 0.469801 0.000041 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000041 0.469801 0.002375 -0.002369 -0.000006 10 H 0.000226 -0.000006 0.002375 0.477472 -0.023450 -0.001577 11 H -0.000080 -0.000007 -0.002369 -0.023450 0.468272 0.000226 12 H -0.023450 0.002375 -0.000006 -0.001577 0.000226 0.477472 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000069 -0.000004 0.001747 15 H -0.000004 -0.000006 0.002375 0.001747 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000913 0.000333 0.000121 2 C -0.044238 -0.054330 -0.000074 0.000417 3 C 0.392472 0.395186 -0.016288 -0.009500 4 C -0.009500 -0.016288 0.395186 0.392472 5 C 0.000417 -0.000074 -0.054330 -0.044238 6 C 0.000121 0.000333 0.000913 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002369 10 H -0.000004 -0.000069 0.001747 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001747 -0.000069 -0.000004 13 H 0.468272 -0.023450 0.000226 -0.000080 14 H -0.023450 0.477472 -0.001577 0.000226 15 H 0.000226 -0.001577 0.477472 -0.023450 16 H -0.000080 0.000226 -0.023450 0.468272 Mulliken atomic charges: 1 1 C -0.427212 2 C -0.219430 3 C -0.427212 4 C -0.427212 5 C -0.219430 6 C -0.427212 7 H 0.214984 8 H 0.208733 9 H 0.208733 10 H 0.217577 11 H 0.214984 12 H 0.217577 13 H 0.214984 14 H 0.217577 15 H 0.217577 16 H 0.214984 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005348 2 C -0.010697 3 C 0.005348 4 C 0.005348 5 C -0.010697 6 C 0.005348 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.985875 2 C -0.349950 3 C -0.985875 4 C -0.985875 5 C -0.349950 6 C -0.985875 7 H 0.528861 8 H 0.443368 9 H 0.443368 10 H 0.410305 11 H 0.528861 12 H 0.410305 13 H 0.528861 14 H 0.410305 15 H 0.410305 16 H 0.528861 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046709 2 C 0.093419 3 C -0.046709 4 C -0.046709 5 C 0.093419 6 C -0.046709 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): = 587.7868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1577 Tot= 0.1577 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7151 YY= -44.8276 ZZ= -36.1433 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1802 YY= -5.9323 ZZ= 2.7521 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4137 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4305 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2489 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7790 YYYY= -435.1819 ZZZZ= -89.1469 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4823 XXZZ= -68.2326 YYZZ= -76.0029 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288324474813D+02 E-N=-9.960098649426D+02 KE= 2.312128070412D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.160 0.000 59.558 0.000 0.000 47.606 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021212 -0.000028476 0.000200504 2 6 0.000000000 0.000013425 -0.000088572 3 6 0.000021212 -0.000028476 0.000200504 4 6 0.000021212 0.000028476 0.000200504 5 6 0.000000000 -0.000013425 -0.000088572 6 6 -0.000021212 0.000028476 0.000200504 7 1 0.000008493 0.000017976 0.000028683 8 1 0.000000000 0.000012485 -0.000009298 9 1 0.000000000 -0.000012485 -0.000009298 10 1 0.000030629 -0.000013413 -0.000180252 11 1 0.000008493 -0.000017976 0.000028683 12 1 0.000030629 0.000013413 -0.000180252 13 1 -0.000008493 0.000017976 0.000028683 14 1 -0.000030629 0.000013413 -0.000180252 15 1 -0.000030629 -0.000013413 -0.000180252 16 1 -0.000008493 -0.000017976 0.000028683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200504 RMS 0.000081865 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 0.2910 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209593 1.049014 0.188248 2 6 0 -0.006564 1.389748 -0.405504 3 6 0 -1.203243 1.091005 0.184954 4 6 0 -1.203243 -1.091005 0.184954 5 6 0 -0.006564 -1.389748 -0.405504 6 6 0 1.209593 -1.049014 0.188248 7 1 0 2.123200 1.275071 -0.330522 8 1 0 -0.002837 1.566825 -1.467206 9 1 0 -0.002837 -1.566825 -1.467206 10 1 0 1.284200 -1.110284 1.259736 11 1 0 2.123200 -1.275071 -0.330522 12 1 0 1.284200 1.110284 1.259736 13 1 0 -2.124454 1.277001 -0.334018 14 1 0 -1.277567 1.081781 1.256629 15 1 0 -1.277567 -1.081781 1.256629 16 1 0 -2.124454 -1.277001 -0.334018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395593 0.000000 3 C 2.413204 1.367454 0.000000 4 C 3.225131 2.816881 2.182010 0.000000 5 C 2.789111 2.779497 2.816881 1.367454 0.000000 6 C 2.098028 2.789111 3.225131 2.413204 1.395593 7 H 1.074663 2.134166 3.371175 4.114518 3.412152 8 H 2.116281 1.076374 2.096905 3.351815 3.141425 9 H 3.324625 3.141425 3.351815 2.096905 1.076374 10 H 2.411684 3.269444 3.491161 2.709779 2.125370 11 H 2.550524 3.412152 4.114518 3.371175 2.134166 12 H 1.075829 2.125370 2.709779 3.491161 3.269444 13 H 3.382398 2.122094 1.073572 2.593341 3.406189 14 H 2.707117 2.114942 1.074289 2.423842 3.238301 15 H 3.444952 3.238301 2.423842 1.074289 2.114942 16 H 4.098656 3.406189 2.593341 1.073572 2.122094 6 7 8 9 10 6 C 0.000000 7 H 2.550524 0.000000 8 H 3.324625 2.428417 0.000000 9 H 2.116281 3.726722 3.133649 0.000000 10 H 1.075829 2.987099 4.032319 3.049772 0.000000 11 H 1.074663 2.550143 3.726722 2.428417 1.805546 12 H 2.411684 1.805546 3.049772 4.032319 2.220568 13 H 4.098656 4.247656 2.422678 3.724610 4.456244 14 H 3.444952 3.757875 3.046224 4.007409 3.371619 15 H 2.707117 4.431593 4.007409 3.046224 2.561928 16 H 3.382398 4.955366 3.724610 2.422678 3.766533 11 12 13 14 15 11 H 0.000000 12 H 2.987099 0.000000 13 H 4.955366 3.766533 0.000000 14 H 4.431593 2.561928 1.812591 0.000000 15 H 3.757875 3.371619 2.968372 2.163562 0.000000 16 H 4.247656 4.456244 2.554003 2.968372 1.812591 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5348079 3.7583072 2.3799533 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8294290618 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.603910009 A.U. after 11 cycles Convg = 0.4491D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002250193 -0.012717045 0.001750171 2 6 -0.003549156 -0.000079596 -0.000654909 3 6 0.001171852 0.011900652 -0.000048511 4 6 0.001171860 -0.011900646 -0.000048520 5 6 -0.003549174 0.000079579 -0.000654912 6 6 0.002250213 0.012717040 0.001750175 7 1 -0.000125744 -0.000030421 0.000151522 8 1 -0.000137544 0.000115041 0.000007663 9 1 -0.000137545 -0.000115039 0.000007657 10 1 0.000171446 -0.000694286 -0.000521120 11 1 -0.000125754 0.000030431 0.000151529 12 1 0.000171445 0.000694289 -0.000521118 13 1 0.000062872 0.000135046 -0.000008197 14 1 0.000156081 -0.000622895 -0.000676621 15 1 0.000156079 0.000622897 -0.000676611 16 1 0.000062874 -0.000135046 -0.000008198 ------------------------------------------------------------------- Cartesian Forces: Max 0.012717045 RMS 0.003694759 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 = 0.29089 NET REACTION COORDINATE UP TO THIS POINT = 0.29089 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.213045 1.027233 0.190130 2 6 0 -0.012842 1.389496 -0.406012 3 6 0 -1.200631 1.111355 0.183678 4 6 0 -1.200631 -1.111356 0.183678 5 6 0 -0.012842 -1.389496 -0.406012 6 6 0 1.213045 -1.027233 0.190130 7 1 0 2.122487 1.274146 -0.328390 8 1 0 -0.005513 1.568468 -1.467314 9 1 0 -0.005513 -1.568468 -1.467314 10 1 0 1.287694 -1.124162 1.260222 11 1 0 2.122487 -1.274146 -0.328390 12 1 0 1.287694 1.124162 1.260222 13 1 0 -2.125014 1.279526 -0.335213 14 1 0 -1.274514 1.068358 1.254136 15 1 0 -1.274514 -1.068358 1.254136 16 1 0 -2.125014 -1.279526 -0.335213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410468 0.000000 3 C 2.415150 1.354968 0.000000 4 C 3.224815 2.830695 2.222711 0.000000 5 C 2.774665 2.778993 2.830695 1.354968 0.000000 6 C 2.054466 2.774665 3.224815 2.415150 1.410468 7 H 1.075599 2.139850 3.366277 4.122613 3.414769 8 H 2.127191 1.076312 2.088788 3.366829 3.142605 9 H 3.312049 3.142605 3.366829 2.088788 1.076312 10 H 2.403991 3.284237 3.514008 2.711250 2.130289 11 H 2.528298 3.414769 4.122613 3.366277 2.139850 12 H 1.077063 2.130289 2.711250 3.514008 3.284237 13 H 3.388550 2.116217 1.073318 2.615348 3.404403 14 H 2.705873 2.109747 1.073866 2.429504 3.223190 15 H 3.422215 3.223190 2.429504 1.073866 2.109747 16 H 4.091425 3.404403 2.615348 1.073318 2.116217 6 7 8 9 10 6 C 0.000000 7 H 2.528298 0.000000 8 H 3.312049 2.431493 0.000000 9 H 2.127191 3.729073 3.136935 0.000000 10 H 1.077063 2.995405 4.045009 3.051106 0.000000 11 H 1.075599 2.548293 3.729073 2.431492 1.800850 12 H 2.403991 1.800850 3.051106 4.045009 2.248325 13 H 4.091425 4.247509 2.420212 3.726259 4.468748 14 H 3.422215 3.753178 3.044136 3.996186 3.372253 15 H 2.705873 4.419426 3.996186 3.044136 2.562823 16 H 3.388550 4.956062 3.726259 2.420212 3.770428 11 12 13 14 15 11 H 0.000000 12 H 2.995405 0.000000 13 H 4.956062 3.770428 0.000000 14 H 4.419426 2.562823 1.814930 0.000000 15 H 3.753178 3.372253 2.960057 2.136716 0.000000 16 H 4.247509 4.468748 2.559053 2.960057 1.814930 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5324085 3.7583246 2.3793644 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8159952368 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.607025663 A.U. after 10 cycles Convg = 0.9336D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003967191 -0.023722681 0.002857113 2 6 -0.005480819 -0.000396824 -0.001319123 3 6 0.001365220 0.021394468 -0.000063260 4 6 0.001365220 -0.021394466 -0.000063259 5 6 -0.005480819 0.000396820 -0.001319124 6 6 0.003967191 0.023722682 0.002857113 7 1 -0.000282464 -0.000234540 0.000227141 8 1 -0.000228457 0.000264692 0.000017874 9 1 -0.000228457 -0.000264693 0.000017873 10 1 0.000241723 -0.001089718 -0.000749822 11 1 -0.000282463 0.000234540 0.000227141 12 1 0.000241723 0.001089718 -0.000749823 13 1 0.000094063 0.000421749 -0.000030325 14 1 0.000323542 -0.001031797 -0.000939596 15 1 0.000323543 0.001031797 -0.000939597 16 1 0.000094064 -0.000421749 -0.000030325 ------------------------------------------------------------------- Cartesian Forces: Max 0.023722682 RMS 0.006716125 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 = 0.29082 NET REACTION COORDINATE UP TO THIS POINT = 0.58171 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216515 1.004641 0.192103 2 6 0 -0.018168 1.388950 -0.406964 3 6 0 -1.198971 1.131363 0.182892 4 6 0 -1.198971 -1.131363 0.182892 5 6 0 -0.018168 -1.388950 -0.406964 6 6 0 1.216515 -1.004641 0.192103 7 1 0 2.121425 1.271073 -0.326487 8 1 0 -0.007669 1.571438 -1.467504 9 1 0 -0.007669 -1.571438 -1.467504 10 1 0 1.290832 -1.136160 1.259535 11 1 0 2.121425 -1.271073 -0.326487 12 1 0 1.290832 1.136160 1.259535 13 1 0 -2.125525 1.285133 -0.335947 14 1 0 -1.271514 1.056699 1.251053 15 1 0 -1.271514 -1.056699 1.251053 16 1 0 -2.125525 -1.285133 -0.335947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425138 0.000000 3 C 2.418825 1.344833 0.000000 4 C 3.224464 2.845032 2.262727 0.000000 5 C 2.759094 2.777900 2.845032 1.344833 0.000000 6 C 2.009282 2.759094 3.224464 2.418825 1.425138 7 H 1.076468 2.144348 3.362144 4.129914 3.414682 8 H 2.138733 1.076177 2.082468 3.383510 3.144638 9 H 3.299864 3.144638 3.383510 2.082468 1.076177 10 H 2.393316 3.296495 3.535526 2.712619 2.134152 11 H 2.503332 3.414682 4.129914 3.362144 2.144348 12 H 1.078068 2.134152 2.712619 3.535526 3.296495 13 H 3.395106 2.111108 1.073006 2.639536 3.405395 14 H 2.704509 2.104825 1.073222 2.435949 3.209532 15 H 3.400115 3.209532 2.435949 1.073222 2.104825 16 H 4.085478 3.405395 2.639536 1.073006 2.111108 6 7 8 9 10 6 C 0.000000 7 H 2.503332 0.000000 8 H 3.299864 2.434170 0.000000 9 H 2.138733 3.730258 3.142876 0.000000 10 H 1.078068 3.000020 4.056345 3.051608 0.000000 11 H 1.076468 2.542145 3.730258 2.434170 1.795425 12 H 2.393316 1.795425 3.051608 4.056345 2.272320 13 H 4.085478 4.246984 2.418203 3.731719 4.481040 14 H 3.400115 3.747882 3.041843 3.986848 3.372583 15 H 2.704509 4.406720 3.986848 3.041843 2.563591 16 H 3.395106 4.956900 3.731719 2.418203 3.773494 11 12 13 14 15 11 H 0.000000 12 H 3.000020 0.000000 13 H 4.956900 3.773494 0.000000 14 H 4.406720 2.563591 1.816614 0.000000 15 H 3.747882 3.372584 2.955010 2.113399 0.000000 16 H 4.246984 4.481040 2.570266 2.955010 1.816614 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5276467 3.7587988 2.3784092 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7925080056 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.611654642 A.U. after 11 cycles Convg = 0.3508D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004599462 -0.031727514 0.003334523 2 6 -0.006003697 -0.000935174 -0.001795897 3 6 0.001278428 0.027626663 -0.000015368 4 6 0.001278429 -0.027626662 -0.000015370 5 6 -0.006003697 0.000935172 -0.001795897 6 6 0.004599464 0.031727513 0.003334523 7 1 -0.000298007 -0.000554741 0.000246215 8 1 -0.000222109 0.000424799 0.000008382 9 1 -0.000222109 -0.000424799 0.000008381 10 1 0.000315606 -0.001160869 -0.000814191 11 1 -0.000298008 0.000554742 0.000246216 12 1 0.000315606 0.001160870 -0.000814190 13 1 -0.000012932 0.000919875 -0.000012874 14 1 0.000343249 -0.001135344 -0.000950790 15 1 0.000343249 0.001135344 -0.000950790 16 1 -0.000012932 -0.000919875 -0.000012874 ------------------------------------------------------------------- Cartesian Forces: Max 0.031727514 RMS 0.008779415 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 = 0.29083 NET REACTION COORDINATE UP TO THIS POINT = 0.87254 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219635 0.981524 0.194000 2 6 0 -0.022457 1.388124 -0.408140 3 6 0 -1.197975 1.151179 0.182474 4 6 0 -1.197975 -1.151179 0.182474 5 6 0 -0.022457 -1.388124 -0.408140 6 6 0 1.219635 -0.981524 0.194000 7 1 0 2.120144 1.265385 -0.324844 8 1 0 -0.009079 1.575285 -1.467680 9 1 0 -0.009079 -1.575285 -1.467680 10 1 0 1.293757 -1.145516 1.257881 11 1 0 2.120144 -1.265385 -0.324844 12 1 0 1.293757 1.145516 1.257881 13 1 0 -2.126150 1.294380 -0.336057 14 1 0 -1.269008 1.047335 1.247726 15 1 0 -1.269008 -1.047335 1.247726 16 1 0 -2.126150 -1.294380 -0.336057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438989 0.000000 3 C 2.423583 1.336716 0.000000 4 C 3.223878 2.859847 2.302357 0.000000 5 C 2.742371 2.776248 2.859847 1.336716 0.000000 6 C 1.963048 2.742371 3.223878 2.423583 1.438989 7 H 1.077354 2.147729 3.358619 4.136068 3.411566 8 H 2.150226 1.076027 2.077582 3.401483 3.147157 9 H 3.287581 3.147157 3.401483 2.077582 1.076027 10 H 2.379420 3.305658 3.555282 2.713901 2.137031 11 H 2.475624 3.411566 4.136068 3.358619 2.147729 12 H 1.078996 2.137031 2.713901 3.555282 3.305658 13 H 3.401928 2.107014 1.072795 2.666672 3.409772 14 H 2.703334 2.100457 1.072656 2.444027 3.198006 15 H 3.379342 3.198006 2.444027 1.072656 2.100457 16 H 4.081051 3.409772 2.666672 1.072795 2.107014 6 7 8 9 10 6 C 0.000000 7 H 2.475624 0.000000 8 H 3.287582 2.436329 0.000000 9 H 2.150226 3.729487 3.150570 0.000000 10 H 1.078996 3.000064 4.065566 3.051355 0.000000 11 H 1.077354 2.530771 3.729487 2.436329 1.789499 12 H 2.379420 1.789499 3.051355 4.065566 2.291032 13 H 4.081051 4.246407 2.416913 3.741328 4.493272 14 H 3.379342 3.742576 3.039668 3.979822 3.372901 15 H 2.703334 4.394087 3.979822 3.039668 2.564665 16 H 3.401928 4.958178 3.741328 2.416913 3.776051 11 12 13 14 15 11 H 0.000000 12 H 3.000064 0.000000 13 H 4.958178 3.776051 0.000000 14 H 4.394087 2.564665 1.817715 0.000000 15 H 3.742576 3.372901 2.954097 2.094670 0.000000 16 H 4.246407 4.493272 2.588760 2.954097 1.817715 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5220981 3.7592743 2.3772412 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7727310548 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.617228320 A.U. after 11 cycles Convg = 0.3469D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004473560 -0.036523667 0.003382139 2 6 -0.005340234 -0.001585431 -0.002194895 3 6 0.000748954 0.030914752 0.000273870 4 6 0.000748954 -0.030914751 0.000273870 5 6 -0.005340234 0.001585429 -0.002194895 6 6 0.004473561 0.036523667 0.003382139 7 1 -0.000281943 -0.000964405 0.000221130 8 1 -0.000135334 0.000577046 0.000003130 9 1 -0.000135334 -0.000577046 0.000003130 10 1 0.000348273 -0.000963075 -0.000823534 11 1 -0.000281943 0.000964405 0.000221130 12 1 0.000348273 0.000963075 -0.000823534 13 1 -0.000106023 0.001558608 0.000034951 14 1 0.000292746 -0.000994855 -0.000896789 15 1 0.000292746 0.000994855 -0.000896789 16 1 -0.000106023 -0.001558608 0.000034950 ------------------------------------------------------------------- Cartesian Forces: Max 0.036523667 RMS 0.009927015 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 = 0.29084 NET REACTION COORDINATE UP TO THIS POINT = 1.16338 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.222289 0.958109 0.195753 2 6 0 -0.025690 1.386959 -0.409472 3 6 0 -1.197560 1.170792 0.182389 4 6 0 -1.197560 -1.170792 0.182389 5 6 0 -0.025690 -1.386959 -0.409472 6 6 0 1.222289 -0.958109 0.195753 7 1 0 2.118753 1.256816 -0.323512 8 1 0 -0.009586 1.579909 -1.467801 9 1 0 -0.009586 -1.579909 -1.467801 10 1 0 1.296494 -1.151997 1.255474 11 1 0 2.118753 -1.256816 -0.323512 12 1 0 1.296494 1.151997 1.255474 13 1 0 -2.126852 1.307913 -0.335514 14 1 0 -1.267120 1.040367 1.244341 15 1 0 -1.267120 -1.040367 1.244341 16 1 0 -2.126852 -1.307913 -0.335514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451779 0.000000 3 C 2.429215 1.330529 0.000000 4 C 3.223053 2.875008 2.341584 0.000000 5 C 2.724535 2.773918 2.875008 1.330529 0.000000 6 C 1.916218 2.724535 3.223053 2.429215 1.451779 7 H 1.078197 2.150107 3.355781 4.140912 3.405227 8 H 2.161380 1.075895 2.074075 3.420639 3.150020 9 H 3.275128 3.150020 3.420639 2.074075 1.075895 10 H 2.362427 3.311572 3.573117 2.715174 2.139024 11 H 2.445236 3.405227 4.140912 3.355781 2.150107 12 H 1.079865 2.139024 2.715174 3.573117 3.311572 13 H 3.409011 2.103949 1.072665 2.697366 3.417994 14 H 2.702492 2.096753 1.072190 2.453936 3.188754 15 H 3.360149 3.188755 2.453936 1.072190 2.096753 16 H 4.078462 3.417994 2.697366 1.072665 2.103949 6 7 8 9 10 6 C 0.000000 7 H 2.445236 0.000000 8 H 3.275128 2.437952 0.000000 9 H 2.161380 3.726424 3.159819 0.000000 10 H 1.079865 2.995278 4.072516 3.050440 0.000000 11 H 1.078197 2.513633 3.726424 2.437952 1.783338 12 H 2.362427 1.783338 3.050440 4.072516 2.303994 13 H 4.078462 4.245929 2.416376 3.755584 4.505740 14 H 3.360149 3.737532 3.037797 3.975293 3.373232 15 H 2.702492 4.381706 3.975293 3.037797 2.566067 16 H 3.409011 4.960155 3.755584 2.416376 3.778207 11 12 13 14 15 11 H 0.000000 12 H 2.995278 0.000000 13 H 4.960155 3.778207 0.000000 14 H 4.381706 2.566067 1.818423 0.000000 15 H 3.737532 3.373232 2.957955 2.080733 0.000000 16 H 4.245929 4.505740 2.615826 2.957955 1.818423 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5162349 3.7595240 2.3759014 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7603133434 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.623268944 A.U. after 11 cycles Convg = 0.2990D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003796707 -0.038422683 0.003124781 2 6 -0.004175383 -0.002265243 -0.002370488 3 6 0.000266901 0.032060494 0.000575873 4 6 0.000266902 -0.032060493 0.000575872 5 6 -0.004175384 0.002265242 -0.002370488 6 6 0.003796708 0.038422682 0.003124780 7 1 -0.000241400 -0.001364319 0.000158112 8 1 0.000005161 0.000690828 0.000014749 9 1 0.000005161 -0.000690828 0.000014749 10 1 0.000343970 -0.000599149 -0.000802184 11 1 -0.000241400 0.001364319 0.000158113 12 1 0.000343970 0.000599149 -0.000802184 13 1 -0.000178431 0.002232659 0.000096312 14 1 0.000182473 -0.000705641 -0.000797156 15 1 0.000182473 0.000705641 -0.000797155 16 1 -0.000178431 -0.002232659 0.000096312 ------------------------------------------------------------------- Cartesian Forces: Max 0.038422683 RMS 0.010341421 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 = 0.29084 NET REACTION COORDINATE UP TO THIS POINT = 1.45422 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.224400 0.934711 0.197315 2 6 0 -0.028001 1.385424 -0.410862 3 6 0 -1.197523 1.190285 0.182565 4 6 0 -1.197523 -1.190285 0.182565 5 6 0 -0.028001 -1.385424 -0.410862 6 6 0 1.224400 -0.934711 0.197316 7 1 0 2.117303 1.245572 -0.322565 8 1 0 -0.009053 1.585182 -1.467780 9 1 0 -0.009053 -1.585182 -1.467780 10 1 0 1.299015 -1.155372 1.252486 11 1 0 2.117303 -1.245572 -0.322565 12 1 0 1.299015 1.155372 1.252486 13 1 0 -2.127532 1.326020 -0.334364 14 1 0 -1.266046 1.035955 1.241006 15 1 0 -1.266046 -1.035955 1.241006 16 1 0 -2.127532 -1.326020 -0.334364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463396 0.000000 3 C 2.435415 1.325902 0.000000 4 C 3.222039 2.890367 2.380571 0.000000 5 C 2.705812 2.770849 2.890367 1.325902 0.000000 6 C 1.869422 2.705812 3.222039 2.435415 1.463396 7 H 1.078975 2.151670 3.353548 4.144470 3.395920 8 H 2.171880 1.075797 2.071725 3.440832 3.153084 9 H 3.262486 3.153084 3.440831 2.071725 1.075797 10 H 2.342520 3.314113 3.588808 2.716367 2.140238 11 H 2.412714 3.395920 4.144470 3.353548 2.151670 12 H 1.080576 2.140238 2.716367 3.588808 3.314113 13 H 3.416321 2.101764 1.072640 2.732018 3.430133 14 H 2.702196 2.093694 1.071826 2.465996 3.181902 15 H 3.342923 3.181902 2.465996 1.071826 2.093694 16 H 4.077871 3.430133 2.732018 1.072640 2.101764 6 7 8 9 10 6 C 0.000000 7 H 2.412714 0.000000 8 H 3.262486 2.438902 0.000000 9 H 2.171880 3.721032 3.170364 0.000000 10 H 1.080576 2.985785 4.076951 3.048873 0.000000 11 H 1.078975 2.491145 3.721032 2.438902 1.777222 12 H 2.342520 1.777222 3.048873 4.076951 2.310744 13 H 4.077871 4.245614 2.416558 3.774610 4.518475 14 H 3.342923 3.733061 3.036315 3.973401 3.373660 15 H 2.702196 4.370031 3.973401 3.036315 2.567865 16 H 3.416321 4.963048 3.774610 2.416558 3.780005 11 12 13 14 15 11 H 0.000000 12 H 2.985785 0.000000 13 H 4.963048 3.780005 0.000000 14 H 4.370031 2.567865 1.818814 0.000000 15 H 3.733061 3.373660 2.966963 2.071909 0.000000 16 H 4.245614 4.518475 2.652039 2.966963 1.818814 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5108003 3.7590555 2.3743624 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7612460476 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.629417362 A.U. after 11 cycles Convg = 0.2404D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002807363 -0.037913003 0.002617443 2 6 -0.002883666 -0.002874961 -0.002338423 3 6 -0.000061219 0.031825345 0.000796099 4 6 -0.000061218 -0.031825344 0.000796098 5 6 -0.002883667 0.002874959 -0.002338423 6 6 0.002807364 0.037913003 0.002617442 7 1 -0.000200658 -0.001662445 0.000086748 8 1 0.000159412 0.000753146 0.000047162 9 1 0.000159412 -0.000753146 0.000047162 10 1 0.000322614 -0.000218032 -0.000704909 11 1 -0.000200658 0.001662445 0.000086748 12 1 0.000322614 0.000218033 -0.000704909 13 1 -0.000190123 0.002853550 0.000161914 14 1 0.000046277 -0.000373574 -0.000666032 15 1 0.000046277 0.000373574 -0.000666032 16 1 -0.000190123 -0.002853550 0.000161913 ------------------------------------------------------------------- Cartesian Forces: Max 0.037913003 RMS 0.010207254 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29085 NET REACTION COORDINATE UP TO THIS POINT = 1.74507 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225926 0.911690 0.198653 2 6 0 -0.029519 1.383513 -0.412240 3 6 0 -1.197703 1.209823 0.182942 4 6 0 -1.197703 -1.209823 0.182942 5 6 0 -0.029519 -1.383513 -0.412240 6 6 0 1.225926 -0.911690 0.198653 7 1 0 2.115792 1.232188 -0.322014 8 1 0 -0.007438 1.590939 -1.467545 9 1 0 -0.007438 -1.590939 -1.467545 10 1 0 1.301329 -1.156012 1.249165 11 1 0 2.115792 -1.232188 -0.322014 12 1 0 1.301329 1.156012 1.249165 13 1 0 -2.128006 1.348946 -0.332674 14 1 0 -1.265895 1.034000 1.237808 15 1 0 -1.265895 -1.034000 1.237808 16 1 0 -2.128006 -1.348946 -0.332674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473754 0.000000 3 C 2.441948 1.322522 0.000000 4 C 3.221032 2.905905 2.419646 0.000000 5 C 2.686502 2.767026 2.905905 1.322522 0.000000 6 C 1.823381 2.686502 3.221032 2.441948 1.473754 7 H 1.079664 2.152534 3.351825 4.147005 3.384138 8 H 2.181463 1.075724 2.070287 3.461951 3.156187 9 H 3.249701 3.156187 3.461951 2.070287 1.075724 10 H 2.320485 3.313700 3.602661 2.717515 2.140836 11 H 2.378901 3.384138 4.147005 3.351825 2.152534 12 H 1.081182 2.140836 2.717515 3.602661 3.313700 13 H 3.423794 2.100279 1.072697 2.771033 3.446202 14 H 2.702587 2.091278 1.071591 2.480350 3.177365 15 H 3.327871 3.177366 2.480350 1.071591 2.091278 16 H 4.079418 3.446202 2.771033 1.072697 2.100279 6 7 8 9 10 6 C 0.000000 7 H 2.378901 0.000000 8 H 3.249701 2.439067 0.000000 9 H 2.181463 3.713541 3.181877 0.000000 10 H 1.081182 2.972449 4.079108 3.046727 0.000000 11 H 1.079664 2.464376 3.713541 2.439067 1.771372 12 H 2.320485 1.771372 3.046727 4.079107 2.312023 13 H 4.079418 4.245417 2.417292 3.798377 4.531817 14 H 3.327871 3.729361 3.035265 3.974035 3.374450 15 H 2.702587 4.359411 3.974035 3.035265 2.570146 16 H 3.423794 4.967111 3.798377 2.417292 3.781504 11 12 13 14 15 11 H 0.000000 12 H 2.972449 0.000000 13 H 4.967111 3.781504 0.000000 14 H 4.359411 2.570146 1.819022 0.000000 15 H 3.729361 3.374450 2.981289 2.068000 0.000000 16 H 4.245417 4.531817 2.697893 2.981289 1.819022 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5063419 3.7570563 2.3724379 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7746395133 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.635410241 A.U. after 11 cycles Convg = 0.1995D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001719693 -0.035419912 0.002017671 2 6 -0.001753196 -0.003328817 -0.002125462 3 6 -0.000148493 0.030760780 0.000910773 4 6 -0.000148492 -0.030760779 0.000910773 5 6 -0.001753196 0.003328816 -0.002125462 6 6 0.001719694 0.035419912 0.002017671 7 1 -0.000171278 -0.001800642 0.000017984 8 1 0.000301131 0.000769287 0.000088287 9 1 0.000301131 -0.000769287 0.000088287 10 1 0.000286563 0.000106000 -0.000586631 11 1 -0.000171278 0.001800642 0.000017984 12 1 0.000286563 -0.000106000 -0.000586631 13 1 -0.000139702 0.003359061 0.000220745 14 1 -0.000094718 -0.000049524 -0.000543367 15 1 -0.000094718 0.000049524 -0.000543367 16 1 -0.000139703 -0.003359061 0.000220745 ------------------------------------------------------------------- Cartesian Forces: Max 0.035419912 RMS 0.009668260 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 = 0.29085 NET REACTION COORDINATE UP TO THIS POINT = 2.03592 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226853 0.889460 0.199747 2 6 0 -0.030408 1.381254 -0.413545 3 6 0 -1.197928 1.229680 0.183465 4 6 0 -1.197928 -1.229680 0.183465 5 6 0 -0.030408 -1.381254 -0.413545 6 6 0 1.226853 -0.889460 0.199747 7 1 0 2.114158 1.217495 -0.321858 8 1 0 -0.004754 1.597061 -1.467035 9 1 0 -0.004754 -1.597061 -1.467035 10 1 0 1.303403 -1.154337 1.245673 11 1 0 2.114158 -1.217495 -0.321858 12 1 0 1.303403 1.154337 1.245673 13 1 0 -2.128032 1.376787 -0.330558 14 1 0 -1.266755 1.034475 1.234757 15 1 0 -1.266755 -1.034475 1.234757 16 1 0 -2.128032 -1.376787 -0.330558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482800 0.000000 3 C 2.448587 1.320037 0.000000 4 C 3.220340 2.921729 2.459361 0.000000 5 C 2.667016 2.762508 2.921729 1.320037 0.000000 6 C 1.778920 2.667016 3.220339 2.448587 1.482800 7 H 1.080272 2.152763 3.350435 4.148968 3.370618 8 H 2.189913 1.075673 2.069489 3.484004 3.159250 9 H 3.236944 3.159250 3.484004 2.069489 1.075673 10 H 2.297156 3.310782 3.615036 2.718570 2.140922 11 H 2.344918 3.370618 4.148968 3.350435 2.152763 12 H 1.081656 2.140922 2.718570 3.615036 3.310782 13 H 3.431321 2.099269 1.072825 2.814780 3.466079 14 H 2.703767 2.089428 1.071475 2.497269 3.175090 15 H 3.315246 3.175090 2.497269 1.071475 2.089428 16 H 4.083179 3.466079 2.814780 1.072825 2.099269 6 7 8 9 10 6 C 0.000000 7 H 2.344918 0.000000 8 H 3.236944 2.438297 0.000000 9 H 2.189913 3.704450 3.194122 0.000000 10 H 1.081656 2.956360 4.079246 3.044021 0.000000 11 H 1.080272 2.434990 3.704450 2.438297 1.765918 12 H 2.297156 1.765918 3.044021 4.079246 2.308674 13 H 4.083179 4.245189 2.418348 3.826704 4.545970 14 H 3.315246 3.726543 3.034606 3.977098 3.375904 15 H 2.703767 4.350286 3.977098 3.034606 2.572975 16 H 3.431321 4.972580 3.826704 2.418348 3.782689 11 12 13 14 15 11 H 0.000000 12 H 2.956360 0.000000 13 H 4.972580 3.782689 0.000000 14 H 4.350286 2.572975 1.819118 0.000000 15 H 3.726543 3.375904 3.001032 2.068950 0.000000 16 H 4.245189 4.545970 2.753575 3.001032 1.819118 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5034350 3.7523874 2.3698076 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7962831286 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.641050191 A.U. after 11 cycles Convg = 0.1917D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000688121 -0.031308200 0.001387805 2 6 -0.000840617 -0.003541920 -0.001820745 3 6 -0.000083386 0.029205449 0.000948154 4 6 -0.000083385 -0.029205448 0.000948154 5 6 -0.000840618 0.003541919 -0.001820746 6 6 0.000688122 0.031308200 0.001387805 7 1 -0.000165466 -0.001765105 -0.000033368 8 1 0.000410544 0.000745300 0.000129990 9 1 0.000410544 -0.000745300 0.000129990 10 1 0.000239613 0.000313379 -0.000443842 11 1 -0.000165466 0.001765105 -0.000033368 12 1 0.000239613 -0.000313379 -0.000443842 13 1 -0.000025936 0.003720601 0.000270319 14 1 -0.000222873 0.000237094 -0.000438313 15 1 -0.000222873 -0.000237094 -0.000438313 16 1 -0.000025936 -0.003720601 0.000270319 ------------------------------------------------------------------- Cartesian Forces: Max 0.031308200 RMS 0.008830549 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 = 0.29084 NET REACTION COORDINATE UP TO THIS POINT = 2.32677 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227181 0.868560 0.200592 2 6 0 -0.030777 1.378722 -0.414756 3 6 0 -1.198092 1.250207 0.184109 4 6 0 -1.198092 -1.250207 0.184109 5 6 0 -0.030777 -1.378722 -0.414756 6 6 0 1.227181 -0.868560 0.200592 7 1 0 2.112316 1.202343 -0.322070 8 1 0 -0.001064 1.603478 -1.466231 9 1 0 -0.001064 -1.603478 -1.466231 10 1 0 1.305192 -1.151111 1.242174 11 1 0 2.112316 -1.202343 -0.322070 12 1 0 1.305192 1.151111 1.242174 13 1 0 -2.127313 1.409923 -0.328088 14 1 0 -1.268667 1.037346 1.231849 15 1 0 -1.268667 -1.037346 1.231849 16 1 0 -2.127313 -1.409923 -0.328088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490429 0.000000 3 C 2.455173 1.318248 0.000000 4 C 3.220465 2.938117 2.500414 0.000000 5 C 2.647903 2.757444 2.938117 1.318248 0.000000 6 C 1.737120 2.647903 3.220465 2.455173 1.490429 7 H 1.080764 2.152336 3.349225 4.150906 3.356089 8 H 2.197041 1.075638 2.069129 3.507138 3.162277 9 H 3.224571 3.162277 3.507138 2.069129 1.075638 10 H 2.273775 3.306099 3.626605 2.719513 2.140570 11 H 2.311986 3.356089 4.150906 3.349225 2.152336 12 H 1.082042 2.140570 2.719513 3.626605 3.306099 13 H 3.438780 2.098558 1.072990 2.863929 3.489916 14 H 2.705778 2.088113 1.071471 2.517070 3.175069 15 H 3.305333 3.175070 2.517070 1.071471 2.088113 16 H 4.089452 3.489916 2.863929 1.072990 2.098558 6 7 8 9 10 6 C 0.000000 7 H 2.311986 0.000000 8 H 3.224571 2.436471 0.000000 9 H 2.197041 3.694335 3.206956 0.000000 10 H 1.082042 2.938887 4.077931 3.040789 0.000000 11 H 1.080764 2.404685 3.694335 2.436471 1.760947 12 H 2.273775 1.760947 3.040789 4.077931 2.302223 13 H 4.089452 4.244712 2.419455 3.859648 4.561437 14 H 3.305333 3.724639 3.034297 3.982512 3.378491 15 H 2.705778 4.343031 3.982512 3.034297 2.576392 16 H 3.438780 4.979801 3.859648 2.419455 3.783490 11 12 13 14 15 11 H 0.000000 12 H 2.938887 0.000000 13 H 4.979801 3.783490 0.000000 14 H 4.343031 2.576392 1.819201 0.000000 15 H 3.724639 3.378491 3.026517 2.074693 0.000000 16 H 4.244712 4.561437 2.819845 3.026517 1.819201 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5024459 3.7434588 2.3659360 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8119687908 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.646190591 A.U. after 11 cycles Convg = 0.1998D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195559 -0.025964641 0.000830194 2 6 -0.000236085 -0.003442904 -0.001468417 3 6 0.000136093 0.027363119 0.000912993 4 6 0.000136093 -0.027363118 0.000912993 5 6 -0.000236085 0.003442904 -0.001468418 6 6 -0.000195559 0.025964641 0.000830194 7 1 -0.000161616 -0.001556369 -0.000076889 8 1 0.000480189 0.000690914 0.000164204 9 1 0.000480188 -0.000690914 0.000164204 10 1 0.000180452 0.000403512 -0.000310478 11 1 -0.000161616 0.001556369 -0.000076889 12 1 0.000180452 -0.000403512 -0.000310479 13 1 0.000129080 0.003908795 0.000307523 14 1 -0.000332553 0.000485371 -0.000359129 15 1 -0.000332553 -0.000485371 -0.000359129 16 1 0.000129080 -0.003908795 0.000307523 ------------------------------------------------------------------- Cartesian Forces: Max 0.027363119 RMS 0.007793945 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 = 0.29080 NET REACTION COORDINATE UP TO THIS POINT = 2.61756 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226926 0.849692 0.201193 2 6 0 -0.030773 1.376080 -0.415856 3 6 0 -1.198060 1.271820 0.184854 4 6 0 -1.198060 -1.271820 0.184854 5 6 0 -0.030773 -1.376080 -0.415856 6 6 0 1.226926 -0.849692 0.201193 7 1 0 2.110194 1.187909 -0.322629 8 1 0 0.003535 1.610135 -1.465134 9 1 0 0.003535 -1.610135 -1.465134 10 1 0 1.306576 -1.146981 1.238785 11 1 0 2.110194 -1.187909 -0.322629 12 1 0 1.306576 1.146981 1.238785 13 1 0 -2.125526 1.448480 -0.325387 14 1 0 -1.271711 1.042870 1.229054 15 1 0 -1.271711 -1.042870 1.229054 16 1 0 -2.125526 -1.448480 -0.325387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496543 0.000000 3 C 2.461507 1.316921 0.000000 4 C 3.222055 2.955466 2.543639 0.000000 5 C 2.629947 2.752159 2.955466 1.316921 0.000000 6 C 1.699385 2.629947 3.222055 2.461507 1.496543 7 H 1.081176 2.151241 3.348003 4.153594 3.341627 8 H 2.202637 1.075613 2.068997 3.531566 3.165382 9 H 3.213112 3.165382 3.531566 2.068997 1.075613 10 H 2.251587 3.300330 3.637935 2.720213 2.139820 11 H 2.281748 3.341627 4.153594 3.348003 2.151241 12 H 1.082276 2.139820 2.720213 3.637935 3.300330 13 H 3.445979 2.097955 1.073196 2.919002 3.517714 14 H 2.708690 2.087268 1.071539 2.540387 3.177574 15 H 3.298709 3.177574 2.540387 1.071539 2.087268 16 H 4.098514 3.517714 2.919002 1.073196 2.097955 6 7 8 9 10 6 C 0.000000 7 H 2.281748 0.000000 8 H 3.213112 2.433435 0.000000 9 H 2.202637 3.684071 3.220271 0.000000 10 H 1.082276 2.921562 4.075633 3.037040 0.000000 11 H 1.081176 2.375818 3.684071 2.433435 1.756557 12 H 2.251587 1.756557 3.037040 4.075633 2.293962 13 H 4.098514 4.243728 2.420342 3.897057 4.578469 14 H 3.298709 3.723713 3.034253 3.990406 3.382766 15 H 2.708690 4.338361 3.990406 3.034253 2.580407 16 H 3.445979 4.989176 3.897057 2.420342 3.783763 11 12 13 14 15 11 H 0.000000 12 H 2.921562 0.000000 13 H 4.989176 3.783763 0.000000 14 H 4.338361 2.580407 1.819288 0.000000 15 H 3.723713 3.382766 3.058123 2.085741 0.000000 16 H 4.243728 4.578469 2.896960 3.058123 1.819288 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5037756 3.7282599 2.3601152 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8008182088 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.650738533 A.U. after 11 cycles Convg = 0.2144D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000851168 -0.019903927 0.000331699 2 6 0.000130725 -0.002973832 -0.001148487 3 6 0.000362482 0.025330177 0.000826159 4 6 0.000362482 -0.025330177 0.000826159 5 6 0.000130725 0.002973831 -0.001148487 6 6 -0.000851168 0.019903928 0.000331699 7 1 -0.000167882 -0.001233750 -0.000095980 8 1 0.000500991 0.000610569 0.000183225 9 1 0.000500991 -0.000610569 0.000183225 10 1 0.000113822 0.000368950 -0.000151279 11 1 -0.000167882 0.001233750 -0.000095980 12 1 0.000113822 -0.000368950 -0.000151279 13 1 0.000320278 0.003916378 0.000337640 14 1 -0.000409248 0.000688548 -0.000282976 15 1 -0.000409248 -0.000688548 -0.000282976 16 1 0.000320278 -0.003916378 0.000337640 ------------------------------------------------------------------- Cartesian Forces: Max 0.025330177 RMS 0.006671699 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 = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 2.90826 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226123 0.833762 0.201564 2 6 0 -0.030490 1.373618 -0.416874 3 6 0 -1.197774 1.294831 0.185702 4 6 0 -1.197774 -1.294831 0.185702 5 6 0 -0.030490 -1.373618 -0.416874 6 6 0 1.226123 -0.833762 0.201564 7 1 0 2.107782 1.175198 -0.323452 8 1 0 0.008838 1.616926 -1.463836 9 1 0 0.008838 -1.616926 -1.463836 10 1 0 1.307393 -1.142971 1.235712 11 1 0 2.107782 -1.175198 -0.323452 12 1 0 1.307393 1.142971 1.235712 13 1 0 -2.122348 1.492551 -0.322534 14 1 0 -1.275855 1.051319 1.226417 15 1 0 -1.275855 -1.051319 1.226417 16 1 0 -2.122348 -1.492551 -0.322534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500995 0.000000 3 C 2.467411 1.316001 0.000000 4 C 3.225902 2.974268 2.589662 0.000000 5 C 2.614205 2.747236 2.974268 1.316001 0.000000 6 C 1.667525 2.614205 3.225901 2.467411 1.500995 7 H 1.081454 2.149490 3.346678 4.157762 3.328272 8 H 2.206510 1.075582 2.068969 3.557417 3.168759 9 H 3.203313 3.168759 3.557417 2.068969 1.075582 10 H 2.232385 3.294570 3.649831 2.720560 2.138730 11 H 2.255856 3.328272 4.157762 3.346678 2.149490 12 H 1.082440 2.138730 2.720560 3.649831 3.294570 13 H 3.452671 2.097359 1.073421 2.980375 3.549604 14 H 2.712480 2.086915 1.071673 2.567802 3.183026 15 H 3.296020 3.183027 2.567802 1.071673 2.086915 16 H 4.110799 3.549604 2.980375 1.073421 2.097359 6 7 8 9 10 6 C 0.000000 7 H 2.255856 0.000000 8 H 3.203313 2.429232 0.000000 9 H 2.206510 3.674507 3.233853 0.000000 10 H 1.082440 2.906118 4.073186 3.032893 0.000000 11 H 1.081454 2.350395 3.674507 2.429232 1.752898 12 H 2.232385 1.752898 3.032893 4.073186 2.285943 13 H 4.110799 4.242018 2.420742 3.938701 4.597524 14 H 3.296020 3.723767 3.034437 4.000929 3.389420 15 H 2.712480 4.336873 4.000929 3.034437 2.584890 16 H 3.452671 5.001088 3.938701 2.420742 3.783313 11 12 13 14 15 11 H 0.000000 12 H 2.906118 0.000000 13 H 5.001088 3.783313 0.000000 14 H 4.336873 2.584890 1.819474 0.000000 15 H 3.723767 3.389420 3.096300 2.102638 0.000000 16 H 4.242018 4.597524 2.985101 3.096300 1.819474 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5075257 3.7045457 2.3514855 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7297812695 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.654669458 A.U. after 11 cycles Convg = 0.2255D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001266440 -0.013918086 -0.000000181 2 6 0.000197478 -0.002132398 -0.000861974 3 6 0.000624122 0.023188554 0.000665076 4 6 0.000624122 -0.023188554 0.000665076 5 6 0.000197478 0.002132398 -0.000861975 6 6 -0.001266440 0.013918086 -0.000000180 7 1 -0.000144788 -0.000842666 -0.000110787 8 1 0.000474564 0.000520574 0.000173706 9 1 0.000474564 -0.000520574 0.000173706 10 1 0.000045821 0.000274897 -0.000019463 11 1 -0.000144788 0.000842666 -0.000110787 12 1 0.000045821 -0.000274896 -0.000019463 13 1 0.000518577 0.003727380 0.000363258 14 1 -0.000449334 0.000858030 -0.000209635 15 1 -0.000449334 -0.000858030 -0.000209635 16 1 0.000518577 -0.003727380 0.000363258 ------------------------------------------------------------------- Cartesian Forces: Max 0.023188554 RMS 0.005611785 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 = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 3.19882 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.224871 0.821438 0.201743 2 6 0 -0.030144 1.371806 -0.417816 3 6 0 -1.197103 1.319323 0.186622 4 6 0 -1.197103 -1.319323 0.186622 5 6 0 -0.030144 -1.371806 -0.417816 6 6 0 1.224871 -0.821438 0.201743 7 1 0 2.105178 1.165618 -0.324356 8 1 0 0.014481 1.623677 -1.462496 9 1 0 0.014481 -1.623677 -1.462496 10 1 0 1.307425 -1.139504 1.233118 11 1 0 2.105178 -1.165618 -0.324356 12 1 0 1.307425 1.139504 1.233118 13 1 0 -2.117591 1.540531 -0.319760 14 1 0 -1.280984 1.063224 1.224000 15 1 0 -1.280984 -1.063224 1.224000 16 1 0 -2.117591 -1.540531 -0.319760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503935 0.000000 3 C 2.472666 1.315254 0.000000 4 C 3.232498 2.994882 2.638647 0.000000 5 C 2.601775 2.743613 2.994882 1.315254 0.000000 6 C 1.642875 2.601775 3.232498 2.472666 1.503935 7 H 1.081749 2.147288 3.345113 4.164264 3.317658 8 H 2.208692 1.075540 2.068854 3.584519 3.172738 9 H 3.195828 3.172738 3.584519 2.068854 1.075540 10 H 2.217170 3.289583 3.662465 2.720322 2.137437 11 H 2.236093 3.317658 4.164264 3.345113 2.147288 12 H 1.082459 2.137437 2.720322 3.662465 3.289583 13 H 3.458484 2.096549 1.073617 3.046718 3.584517 14 H 2.717127 2.086955 1.071810 2.599946 3.192105 15 H 3.297918 3.192105 2.599946 1.071810 2.086955 16 H 4.125883 3.584517 3.046718 1.073617 2.096549 6 7 8 9 10 6 C 0.000000 7 H 2.236093 0.000000 8 H 3.195828 2.424086 0.000000 9 H 2.208692 3.666953 3.247354 0.000000 10 H 1.082459 2.894084 4.071021 3.028608 0.000000 11 H 1.081749 2.331236 3.666953 2.424086 1.750090 12 H 2.217170 1.750090 3.028608 4.071021 2.279009 13 H 4.125883 4.239382 2.420432 3.982937 4.617874 14 H 3.297918 3.724779 3.034732 4.014340 3.398817 15 H 2.717127 4.339497 4.014340 3.034732 2.589549 16 H 3.458484 5.015480 3.982937 2.420432 3.781929 11 12 13 14 15 11 H 0.000000 12 H 2.894084 0.000000 13 H 5.015480 3.781929 0.000000 14 H 4.339497 2.589549 1.819596 0.000000 15 H 3.724779 3.398817 3.140485 2.126447 0.000000 16 H 4.239382 4.617874 3.081062 3.140485 1.819596 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5137656 3.6709063 2.3394650 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5722081225 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.658032410 A.U. after 10 cycles Convg = 0.9773D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001417429 -0.008819758 -0.000275580 2 6 0.000230688 -0.001040412 -0.000684608 3 6 0.000696554 0.020961878 0.000493607 4 6 0.000696554 -0.020961878 0.000493608 5 6 0.000230688 0.001040411 -0.000684609 6 6 -0.001417429 0.008819759 -0.000275580 7 1 -0.000148955 -0.000540052 -0.000073936 8 1 0.000402070 0.000423628 0.000131179 9 1 0.000402070 -0.000423628 0.000131179 10 1 -0.000012270 0.000135796 0.000134586 11 1 -0.000148955 0.000540052 -0.000073936 12 1 -0.000012270 -0.000135796 0.000134586 13 1 0.000676766 0.003406970 0.000369890 14 1 -0.000427424 0.000974487 -0.000095138 15 1 -0.000427423 -0.000974487 -0.000095138 16 1 0.000676766 -0.003406970 0.000369890 ------------------------------------------------------------------- Cartesian Forces: Max 0.020961878 RMS 0.004724337 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 = 0.29044 NET REACTION COORDINATE UP TO THIS POINT = 3.48926 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.223251 0.812905 0.201775 2 6 0 -0.029736 1.371098 -0.418770 3 6 0 -1.196134 1.344880 0.187614 4 6 0 -1.196134 -1.344880 0.187614 5 6 0 -0.029736 -1.371098 -0.418770 6 6 0 1.223251 -0.812905 0.201775 7 1 0 2.102595 1.158625 -0.325076 8 1 0 0.020005 1.630093 -1.461401 9 1 0 0.020005 -1.630093 -1.461401 10 1 0 1.306572 -1.137482 1.231235 11 1 0 2.102595 -1.158625 -0.325076 12 1 0 1.306572 1.137482 1.231235 13 1 0 -2.111379 1.591081 -0.317031 14 1 0 -1.286528 1.078421 1.222017 15 1 0 -1.286528 -1.078421 1.222017 16 1 0 -2.111379 -1.591081 -0.317031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505534 0.000000 3 C 2.477221 1.314866 0.000000 4 C 3.241861 3.017404 2.689761 0.000000 5 C 2.593246 2.742196 3.017404 1.314866 0.000000 6 C 1.625811 2.593246 3.241861 2.477221 1.505534 7 H 1.081823 2.144939 3.343525 4.172769 3.309851 8 H 2.209469 1.075468 2.068717 3.612300 3.177531 9 H 3.190956 3.177531 3.612300 2.068717 1.075468 10 H 2.206975 3.286519 3.676248 2.719503 2.136074 11 H 2.222105 3.309851 4.172769 3.343525 2.144939 12 H 1.082626 2.136074 2.719503 3.676249 3.286519 13 H 3.463303 2.095705 1.073757 3.116441 3.621890 14 H 2.722202 2.087431 1.071989 2.636390 3.204973 15 H 3.304089 3.204973 2.636390 1.071989 2.087431 16 H 4.143436 3.621890 3.116441 1.073757 2.095705 6 7 8 9 10 6 C 0.000000 7 H 2.222105 0.000000 8 H 3.190956 2.418822 0.000000 9 H 2.209469 3.661334 3.260187 0.000000 10 H 1.082626 2.885804 4.070014 3.024600 0.000000 11 H 1.081823 2.317250 3.661334 2.418822 1.748200 12 H 2.206975 1.748200 3.024600 4.070014 2.274964 13 H 4.143436 4.236114 2.419484 4.028441 4.639457 14 H 3.304089 3.726404 3.035145 4.030361 3.410936 15 H 2.722202 4.345576 4.030361 3.035145 2.593789 16 H 3.463303 5.031751 4.028442 2.419484 3.779585 11 12 13 14 15 11 H 0.000000 12 H 2.885804 0.000000 13 H 5.031751 3.779585 0.000000 14 H 4.345576 2.593789 1.819853 0.000000 15 H 3.726404 3.410936 3.189873 2.156843 0.000000 16 H 4.236114 4.639457 3.182161 3.189873 1.819853 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5219013 3.6277018 2.3240372 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3100305387 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401128 trying DSYEV. SCF Done: E(RHF) = -231.660921484 A.U. after 10 cycles Convg = 0.9197D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001470178 -0.005295874 -0.000225914 2 6 0.000002209 0.000108471 -0.000502751 3 6 0.000882509 0.018797141 0.000245722 4 6 0.000882509 -0.018797141 0.000245722 5 6 0.000002209 -0.000108471 -0.000502751 6 6 -0.001470178 0.005295874 -0.000225913 7 1 -0.000072520 -0.000249987 -0.000077287 8 1 0.000313116 0.000356784 0.000050881 9 1 0.000313116 -0.000356784 0.000050881 10 1 -0.000050928 0.000088289 0.000133751 11 1 -0.000072520 0.000249987 -0.000077287 12 1 -0.000050928 -0.000088289 0.000133751 13 1 0.000764762 0.002960056 0.000360055 14 1 -0.000368968 0.001060982 0.000015543 15 1 -0.000368968 -0.001060982 0.000015543 16 1 0.000764762 -0.002960056 0.000360055 ------------------------------------------------------------------- Cartesian Forces: Max 0.018797141 RMS 0.004060806 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 = 0.29047 NET REACTION COORDINATE UP TO THIS POINT = 3.77973 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.221424 0.807008 0.201751 2 6 0 -0.029608 1.371882 -0.419692 3 6 0 -1.194677 1.371225 0.188583 4 6 0 -1.194677 -1.371225 0.188583 5 6 0 -0.029608 -1.371882 -0.419692 6 6 0 1.221424 -0.807008 0.201751 7 1 0 2.100158 1.155338 -0.325285 8 1 0 0.025052 1.636297 -1.460689 9 1 0 0.025052 -1.636297 -1.460689 10 1 0 1.304809 -1.135273 1.229866 11 1 0 2.100158 -1.155338 -0.325285 12 1 0 1.304809 1.135273 1.229866 13 1 0 -2.104075 1.640279 -0.314734 14 1 0 -1.292052 1.097225 1.220513 15 1 0 -1.292052 -1.097225 1.220513 16 1 0 -2.104075 -1.640279 -0.314734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506770 0.000000 3 C 2.481141 1.314300 0.000000 4 C 3.253063 3.041713 2.742451 0.000000 5 C 2.588211 2.743763 3.041713 1.314300 0.000000 6 C 1.614017 2.588211 3.253063 2.481141 1.506770 7 H 1.082253 2.142827 3.341646 4.183720 3.306305 8 H 2.209691 1.075443 2.068357 3.640471 3.183677 9 H 3.188221 3.183677 3.640471 2.068357 1.075443 10 H 2.199188 3.284438 3.689747 2.717972 2.134876 11 H 2.213762 3.306305 4.183720 3.341646 2.142827 12 H 1.082465 2.134876 2.717972 3.689747 3.284438 13 H 3.466993 2.094389 1.073649 3.185827 3.658899 14 H 2.727575 2.087935 1.072119 2.677239 3.221882 15 H 3.313841 3.221882 2.677239 1.072119 2.087935 16 H 4.161120 3.658899 3.185827 1.073649 2.094389 6 7 8 9 10 6 C 0.000000 7 H 2.213762 0.000000 8 H 3.188221 2.413820 0.000000 9 H 2.209691 3.659020 3.272593 0.000000 10 H 1.082465 2.880620 4.069209 3.021240 0.000000 11 H 1.082253 2.310676 3.659020 2.413820 1.746848 12 H 2.199188 1.746848 3.021240 4.069209 2.270545 13 H 4.161120 4.232121 2.417936 4.072143 4.659395 14 H 3.313841 3.728264 3.035492 4.049166 3.424590 15 H 2.727575 4.355527 4.049166 3.035492 2.597156 16 H 3.466993 5.048877 4.072143 2.417936 3.776415 11 12 13 14 15 11 H 0.000000 12 H 2.880620 0.000000 13 H 5.048877 3.776415 0.000000 14 H 4.355527 2.597156 1.819691 0.000000 15 H 3.728264 3.424590 3.241958 2.194449 0.000000 16 H 4.232121 4.659395 3.280558 3.241958 1.819691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5319481 3.5772315 2.3059820 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9685708501 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.663430750 A.U. after 10 cycles Convg = 0.8473D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001369884 -0.002841557 -0.000487327 2 6 0.000290824 0.000997200 -0.000508929 3 6 0.000674320 0.016606489 0.000206619 4 6 0.000674321 -0.016606489 0.000206618 5 6 0.000290823 -0.000997201 -0.000508929 6 6 -0.001369884 0.002841558 -0.000487328 7 1 -0.000159827 -0.000270855 0.000050622 8 1 0.000213296 0.000267650 -0.000012795 9 1 0.000213296 -0.000267650 -0.000012795 10 1 -0.000075032 -0.000058760 0.000298985 11 1 -0.000159828 0.000270855 0.000050623 12 1 -0.000075032 0.000058759 0.000298984 13 1 0.000672230 0.002624450 0.000269703 14 1 -0.000245928 0.001068769 0.000183123 15 1 -0.000245928 -0.001068769 0.000183123 16 1 0.000672230 -0.002624450 0.000269703 ------------------------------------------------------------------- Cartesian Forces: Max 0.016606489 RMS 0.003516421 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 4.07036 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219176 0.803897 0.201687 2 6 0 -0.029088 1.373946 -0.420829 3 6 0 -1.193245 1.397488 0.189629 4 6 0 -1.193245 -1.397488 0.189629 5 6 0 -0.029088 -1.373946 -0.420829 6 6 0 1.219176 -0.803897 0.201687 7 1 0 2.098059 1.150270 -0.325148 8 1 0 0.029514 1.641672 -1.460672 9 1 0 0.029514 -1.641672 -1.460672 10 1 0 1.302463 -1.136138 1.229346 11 1 0 2.098059 -1.150270 -0.325148 12 1 0 1.302463 1.136138 1.229346 13 1 0 -2.096194 1.691669 -0.311877 14 1 0 -1.296386 1.117920 1.219835 15 1 0 -1.296386 -1.117920 1.219835 16 1 0 -2.096194 -1.691669 -0.311877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506866 0.000000 3 C 2.484406 1.314715 0.000000 4 C 3.265887 3.067371 2.794976 0.000000 5 C 2.586250 2.747892 3.067371 1.314715 0.000000 6 C 1.607794 2.586250 3.265887 2.484406 1.506866 7 H 1.081649 2.141014 3.340479 4.193895 3.302359 8 H 2.209208 1.075354 2.068395 3.668123 3.190401 9 H 3.187404 3.190401 3.668123 2.068395 1.075354 10 H 2.196988 3.285822 3.705244 2.716224 2.133695 11 H 2.206527 3.302359 4.193895 3.340479 2.141014 12 H 1.083237 2.133695 2.716224 3.705244 3.285822 13 H 3.470384 2.094217 1.073949 3.257256 3.699026 14 H 2.731902 2.088868 1.072437 2.720154 3.241484 15 H 3.325366 3.241484 2.720154 1.072437 2.088868 16 H 4.181301 3.699026 3.257256 1.073949 2.094217 6 7 8 9 10 6 C 0.000000 7 H 2.206527 0.000000 8 H 3.187404 2.410346 0.000000 9 H 2.209208 3.655576 3.283344 0.000000 10 H 1.083237 2.876993 4.070973 3.018635 0.000000 11 H 1.081649 2.300540 3.655576 2.410346 1.746317 12 H 2.196988 1.746317 3.018635 4.070973 2.272276 13 H 4.181301 4.229072 2.416788 4.116980 4.682172 14 H 3.325366 3.729648 3.036025 4.069211 3.440187 15 H 2.731902 4.365079 4.069211 3.036025 2.598931 16 H 3.470384 5.066414 4.116980 2.416788 3.772910 11 12 13 14 15 11 H 0.000000 12 H 2.876992 0.000000 13 H 5.066414 3.772910 0.000000 14 H 4.365079 2.598931 1.820720 0.000000 15 H 3.729648 3.440187 3.298427 2.235839 0.000000 16 H 4.229072 4.682172 3.383338 3.298427 1.820720 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5427913 3.5214510 2.2859072 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5384688298 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.665622132 A.U. after 10 cycles Convg = 0.7607D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001547526 -0.002199585 0.000361031 2 6 -0.000588131 0.001772616 -0.000229445 3 6 0.001299243 0.014912553 -0.000233450 4 6 0.001299242 -0.014912553 -0.000233449 5 6 -0.000588130 -0.001772615 -0.000229446 6 6 -0.001547527 0.002199584 0.000361033 7 1 0.000163317 0.000211827 -0.000150463 8 1 0.000168632 0.000295320 -0.000103552 9 1 0.000168632 -0.000295321 -0.000103552 10 1 -0.000074951 0.000192074 -0.000156903 11 1 0.000163318 -0.000211829 -0.000150464 12 1 -0.000074951 -0.000192071 -0.000156900 13 1 0.000794924 0.001962533 0.000322927 14 1 -0.000215507 0.001122087 0.000189853 15 1 -0.000215507 -0.001122088 0.000189852 16 1 0.000794924 -0.001962533 0.000322927 ------------------------------------------------------------------- Cartesian Forces: Max 0.014912553 RMS 0.003170488 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219188 0.803135 0.201718 2 6 0 -0.029469 1.374125 -0.420681 3 6 0 -1.192908 1.397673 0.189481 4 6 0 -1.192908 -1.397673 0.189481 5 6 0 -0.029469 -1.374125 -0.420681 6 6 0 1.219188 -0.803135 0.201718 7 1 0 2.098036 1.152489 -0.325086 8 1 0 0.029344 1.641503 -1.460741 9 1 0 0.029344 -1.641503 -1.460741 10 1 0 1.302492 -1.134533 1.229206 11 1 0 2.098036 -1.152489 -0.325086 12 1 0 1.302492 1.134533 1.229206 13 1 0 -2.095610 1.689177 -0.312198 14 1 0 -1.296500 1.119197 1.219992 15 1 0 -1.296500 -1.119197 1.219992 16 1 0 -2.095610 -1.689177 -0.312198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507499 0.000000 3 C 2.484317 1.313941 0.000000 4 C 3.265259 3.067369 2.795346 0.000000 5 C 2.585921 2.748250 3.067369 1.313941 0.000000 6 C 1.606271 2.585921 3.265259 2.484317 1.507499 7 H 1.082564 2.141154 3.339941 4.195047 3.304420 8 H 2.209606 1.075488 2.067991 3.667932 3.190485 9 H 3.186810 3.190485 3.667932 2.067991 1.075488 10 H 2.194818 3.284754 3.704067 2.716116 2.133928 11 H 2.207796 3.304420 4.195047 3.339941 2.141154 12 H 1.082818 2.133928 2.716116 3.704067 3.284754 13 H 3.469448 2.092837 1.073093 3.255027 3.696557 14 H 2.732299 2.088579 1.072489 2.721640 3.242504 15 H 3.325797 3.242504 2.721640 1.072489 2.088579 16 H 4.178949 3.696557 3.255027 1.073093 2.092837 6 7 8 9 10 6 C 0.000000 7 H 2.207796 0.000000 8 H 3.186810 2.410049 0.000000 9 H 2.209606 3.657265 3.283006 0.000000 10 H 1.082818 2.877357 4.069778 3.018897 0.000000 11 H 1.082564 2.304978 3.657265 2.410049 1.746149 12 H 2.194818 1.746149 3.018897 4.069778 2.269065 13 H 4.178949 4.227868 2.415958 4.114367 4.679355 14 H 3.325797 3.729778 3.035950 4.070093 3.440078 15 H 2.732299 4.367001 4.070093 3.035950 2.599053 16 H 3.469448 5.065758 4.114367 2.415958 3.772354 11 12 13 14 15 11 H 0.000000 12 H 2.877357 0.000000 13 H 5.065758 3.772354 0.000000 14 H 4.367001 2.599053 1.819632 0.000000 15 H 3.729778 3.440078 3.297446 2.238395 0.000000 16 H 4.227868 4.679355 3.378354 3.297446 1.819632 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5438421 3.5218909 2.2862880 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5656193308 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.665626317 A.U. after 8 cycles Convg = 0.6805D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001204336 -0.001328737 -0.000317085 2 6 0.000472858 0.001511050 -0.000621718 3 6 0.000810513 0.014668443 0.000507396 4 6 0.000810513 -0.014668443 0.000507395 5 6 0.000472857 -0.001511051 -0.000621718 6 6 -0.001204335 0.001328737 -0.000317087 7 1 -0.000242199 -0.000235819 0.000133997 8 1 0.000151877 0.000230924 -0.000021860 9 1 0.000151877 -0.000230924 -0.000021860 10 1 -0.000110718 0.000005696 0.000120334 11 1 -0.000242200 0.000235820 0.000133998 12 1 -0.000110718 -0.000005697 0.000120332 13 1 0.000262449 0.002293103 0.000033361 14 1 -0.000140442 0.001051687 0.000165577 15 1 -0.000140442 -0.001051687 0.000165578 16 1 0.000262449 -0.002293103 0.000033361 ------------------------------------------------------------------- Cartesian Forces: Max 0.014668443 RMS 0.003088992 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000046712 Magnitude of corrector gradient = 0.0217985811 Magnitude of analytic gradient = 0.0214011625 Magnitude of difference = 0.0017573590 Angle between gradients (degrees)= 4.5422 Pt 15 Step number 2 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 4.36085 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216699 0.801461 0.201696 2 6 0 -0.028670 1.376617 -0.421983 3 6 0 -1.191533 1.423948 0.190567 4 6 0 -1.191533 -1.423948 0.190567 5 6 0 -0.028670 -1.376617 -0.421983 6 6 0 1.216699 -0.801461 0.201696 7 1 0 2.096223 1.146280 -0.324901 8 1 0 0.033399 1.646443 -1.461192 9 1 0 0.033399 -1.646443 -1.461192 10 1 0 1.300029 -1.135827 1.228662 11 1 0 2.096223 -1.146280 -0.324901 12 1 0 1.300029 1.135827 1.228662 13 1 0 -2.087988 1.741007 -0.308989 14 1 0 -1.299770 1.140662 1.220032 15 1 0 -1.299770 -1.140662 1.220032 16 1 0 -2.087988 -1.741007 -0.308989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506892 0.000000 3 C 2.487408 1.315184 0.000000 4 C 3.279047 3.093644 2.847897 0.000000 5 C 2.585332 2.753235 3.093644 1.315184 0.000000 6 C 1.602921 2.585332 3.279047 2.487408 1.506892 7 H 1.081558 2.139544 3.339483 4.204892 3.299940 8 H 2.208934 1.075460 2.068398 3.695412 3.197296 9 H 3.187103 3.197296 3.695412 2.068398 1.075460 10 H 2.194240 3.286707 3.719943 2.714505 2.132615 11 H 2.201036 3.299940 4.204892 3.339483 2.139544 12 H 1.083238 2.132615 2.714505 3.719943 3.286707 13 H 3.473399 2.094359 1.074111 3.327180 3.738066 14 H 2.735814 2.089876 1.073203 2.765635 3.263219 15 H 3.337883 3.263219 2.765635 1.073203 2.089876 16 H 4.200702 3.738066 3.327180 1.074111 2.094359 6 7 8 9 10 6 C 0.000000 7 H 2.201036 0.000000 8 H 3.187103 2.407605 0.000000 9 H 2.208934 3.653176 3.292885 0.000000 10 H 1.083238 2.873238 4.071940 3.016686 0.000000 11 H 1.081558 2.292560 3.653176 2.407605 1.745736 12 H 2.194240 1.745736 3.016686 4.071940 2.271655 13 H 4.200702 4.226296 2.415947 4.159648 4.703106 14 H 3.337883 3.730900 3.036794 4.090752 3.455637 15 H 2.735814 4.376035 4.090752 3.036794 2.599817 16 H 3.473399 5.083729 4.159648 2.415947 3.769519 11 12 13 14 15 11 H 0.000000 12 H 2.873238 0.000000 13 H 5.083729 3.769519 0.000000 14 H 4.376035 2.599817 1.821979 0.000000 15 H 3.730900 3.455637 3.356070 2.281324 0.000000 16 H 4.226296 4.703106 3.482014 3.356070 1.821979 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5548283 3.4644618 2.2653432 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0911399878 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.667536381 A.U. after 10 cycles Convg = 0.4488D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001460021 -0.001871398 0.000496167 2 6 -0.001445876 0.002517747 -0.000101380 3 6 0.001950347 0.013151541 -0.000197991 4 6 0.001950345 -0.013151540 -0.000197989 5 6 -0.001445874 -0.002517746 -0.000101381 6 6 -0.001460021 0.001871397 0.000496168 7 1 0.000208550 0.000518527 -0.000176279 8 1 0.000166163 0.000253871 -0.000067259 9 1 0.000166163 -0.000253872 -0.000067259 10 1 -0.000090115 0.000174208 -0.000145261 11 1 0.000208552 -0.000518530 -0.000176280 12 1 -0.000090115 -0.000174205 -0.000145259 13 1 0.000847791 0.001395282 0.000309697 14 1 -0.000176840 0.001265283 -0.000117694 15 1 -0.000176840 -0.001265284 -0.000117696 16 1 0.000847791 -0.001395282 0.000309697 ------------------------------------------------------------------- Cartesian Forces: Max 0.013151541 RMS 0.002857979 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216792 0.800811 0.201740 2 6 0 -0.029462 1.377490 -0.421789 3 6 0 -1.190838 1.424258 0.190412 4 6 0 -1.190838 -1.424258 0.190412 5 6 0 -0.029462 -1.377490 -0.421789 6 6 0 1.216792 -0.800811 0.201740 7 1 0 2.096057 1.151117 -0.324494 8 1 0 0.033260 1.646839 -1.461179 9 1 0 0.033260 -1.646839 -1.461179 10 1 0 1.299676 -1.133602 1.228598 11 1 0 2.096057 -1.151117 -0.324494 12 1 0 1.299676 1.133602 1.228598 13 1 0 -2.087274 1.736040 -0.309868 14 1 0 -1.299987 1.143654 1.219793 15 1 0 -1.299987 -1.143654 1.219793 16 1 0 -2.087274 -1.736040 -0.309868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508144 0.000000 3 C 2.487066 1.313686 0.000000 4 C 3.278375 3.094088 2.848517 0.000000 5 C 2.585911 2.754981 3.094088 1.313686 0.000000 6 C 1.601621 2.585911 3.278375 2.487066 1.508144 7 H 1.082933 2.139753 3.338175 4.207299 3.304717 8 H 2.209481 1.075552 2.067779 3.695647 3.198567 9 H 3.187010 3.198567 3.695647 2.067779 1.075552 10 H 2.191634 3.285722 3.717948 2.713847 2.133042 11 H 2.204553 3.304717 4.207299 3.338175 2.139753 12 H 1.082616 2.133042 2.713847 3.717948 3.285722 13 H 3.471779 2.091810 1.072887 3.322854 3.733789 14 H 2.736448 2.088948 1.072509 2.768703 3.265761 15 H 3.339394 3.265761 2.768703 1.072509 2.088948 16 H 4.196928 3.733789 3.322854 1.072887 2.091810 6 7 8 9 10 6 C 0.000000 7 H 2.204553 0.000000 8 H 3.187010 2.406849 0.000000 9 H 2.209481 3.657286 3.293678 0.000000 10 H 1.082616 2.875110 4.070572 3.016971 0.000000 11 H 1.082933 2.302234 3.657286 2.406849 1.745458 12 H 2.191634 1.745458 3.016971 4.070572 2.267204 13 H 4.196928 4.224051 2.414568 4.155243 4.698207 14 H 3.339394 3.730683 3.036174 4.092922 3.456041 15 H 2.736448 4.379945 4.092922 3.036174 2.599697 16 H 3.471779 5.082927 4.155243 2.414568 3.768453 11 12 13 14 15 11 H 0.000000 12 H 2.875110 0.000000 13 H 5.082927 3.768453 0.000000 14 H 4.379945 2.599697 1.819506 0.000000 15 H 3.730683 3.456041 3.354448 2.287309 0.000000 16 H 4.224051 4.698207 3.472079 3.354448 1.819506 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5567701 3.4634769 2.2652750 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1157617534 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.667550463 A.U. after 9 cycles Convg = 0.5281D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001072280 -0.000728364 -0.000562431 2 6 0.000731327 0.001848068 -0.000688878 3 6 0.000716025 0.012987629 0.000459437 4 6 0.000716026 -0.012987629 0.000459434 5 6 0.000731325 -0.001848069 -0.000688877 6 6 -0.001072278 0.000728364 -0.000562434 7 1 -0.000352935 -0.000297913 0.000245714 8 1 0.000081876 0.000145119 -0.000022977 9 1 0.000081876 -0.000145119 -0.000022977 10 1 -0.000127251 -0.000070761 0.000276153 11 1 -0.000352937 0.000297914 0.000245716 12 1 -0.000127251 0.000070760 0.000276151 13 1 0.000081363 0.001970234 -0.000092400 14 1 -0.000058124 0.000935127 0.000385383 15 1 -0.000058125 -0.000935126 0.000385385 16 1 0.000081363 -0.001970234 -0.000092400 ------------------------------------------------------------------- Cartesian Forces: Max 0.012987629 RMS 0.002747320 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000155205 Magnitude of corrector gradient = 0.0196480053 Magnitude of analytic gradient = 0.0190339925 Magnitude of difference = 0.0030763689 Angle between gradients (degrees)= 8.9403 Pt 16 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216662 0.801427 0.201664 2 6 0 -0.028987 1.377443 -0.421929 3 6 0 -1.191146 1.424120 0.190508 4 6 0 -1.191146 -1.424120 0.190508 5 6 0 -0.028987 -1.377442 -0.421929 6 6 0 1.216662 -0.801427 0.201664 7 1 0 2.096108 1.148615 -0.324342 8 1 0 0.032989 1.646232 -1.461399 9 1 0 0.032989 -1.646232 -1.461399 10 1 0 1.299584 -1.135043 1.228936 11 1 0 2.096108 -1.148615 -0.324342 12 1 0 1.299584 1.135043 1.228936 13 1 0 -2.087649 1.737849 -0.309654 14 1 0 -1.299415 1.142891 1.220433 15 1 0 -1.299415 -1.142891 1.220433 16 1 0 -2.087649 -1.737849 -0.309654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507416 0.000000 3 C 2.487049 1.314485 0.000000 4 C 3.278830 3.094260 2.848240 0.000000 5 C 2.586113 2.754885 3.094260 1.314485 0.000000 6 C 1.602854 2.586113 3.278830 2.487049 1.507416 7 H 1.081964 2.139606 3.338714 4.205957 3.302502 8 H 2.209197 1.075447 2.068003 3.695181 3.197959 9 H 3.187145 3.197959 3.695181 2.068003 1.075447 10 H 2.193645 3.286797 3.719056 2.713970 2.132888 11 H 2.202901 3.302502 4.205957 3.338714 2.139606 12 H 1.083266 2.132888 2.713970 3.719056 3.286797 13 H 3.472291 2.092986 1.073455 3.324444 3.735738 14 H 2.735897 2.089583 1.073107 2.768035 3.265490 15 H 3.338999 3.265490 2.768035 1.073107 2.089583 16 H 4.198553 3.735738 3.324444 1.073455 2.092986 6 7 8 9 10 6 C 0.000000 7 H 2.202901 0.000000 8 H 3.187145 2.407692 0.000000 9 H 2.209197 3.655205 3.292463 0.000000 10 H 1.083266 2.874407 4.071566 3.017197 0.000000 11 H 1.081964 2.297230 3.655205 2.407692 1.745654 12 H 2.193645 1.745654 3.017197 4.071566 2.270085 13 H 4.198553 4.225072 2.414957 4.156395 4.700438 14 H 3.338999 3.730407 3.036589 4.092277 3.455987 15 H 2.735897 4.378003 4.092277 3.036589 2.599024 16 H 3.472291 5.082884 4.156395 2.414957 3.768817 11 12 13 14 15 11 H 0.000000 12 H 2.874407 0.000000 13 H 5.082884 3.768817 0.000000 14 H 4.378003 2.599024 1.821114 0.000000 15 H 3.730407 3.455987 3.355763 2.285783 0.000000 16 H 4.225072 4.700438 3.475697 3.355763 1.821114 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5560269 3.4630028 2.2650671 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0908594272 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401128 trying DSYEV. SCF Done: E(RHF) = -231.667550245 A.U. after 8 cycles Convg = 0.6795D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001361714 -0.001437565 0.000310222 2 6 -0.000454341 0.002016061 -0.000364418 3 6 0.001410783 0.013055433 0.000281687 4 6 0.001410782 -0.013055433 0.000281689 5 6 -0.000454339 -0.002016061 -0.000364418 6 6 -0.001361715 0.001437564 0.000310222 7 1 0.000073955 0.000180300 -0.000068022 8 1 0.000151931 0.000229050 -0.000084005 9 1 0.000151931 -0.000229050 -0.000084005 10 1 -0.000114043 0.000151977 -0.000150926 11 1 0.000073956 -0.000180301 -0.000068023 12 1 -0.000114043 -0.000151976 -0.000150925 13 1 0.000424081 0.001696468 0.000132083 14 1 -0.000130652 0.001120630 -0.000056621 15 1 -0.000130652 -0.001120630 -0.000056622 16 1 0.000424081 -0.001696468 0.000132083 ------------------------------------------------------------------- Cartesian Forces: Max 0.013055433 RMS 0.002779915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000052376 Magnitude of corrector gradient = 0.0189679580 Magnitude of analytic gradient = 0.0192598174 Magnitude of difference = 0.0018115201 Angle between gradients (degrees)= 5.3614 Pt 16 Step number 3 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 = 0.28984 NET REACTION COORDINATE UP TO THIS POINT = 4.65069 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.214467 0.797819 0.201649 2 6 0 -0.029629 1.381506 -0.422869 3 6 0 -1.188544 1.451115 0.191386 4 6 0 -1.188544 -1.451115 0.191386 5 6 0 -0.029629 -1.381506 -0.422869 6 6 0 1.214467 -0.797819 0.201649 7 1 0 2.093979 1.152499 -0.322793 8 1 0 0.036748 1.651909 -1.461879 9 1 0 0.036748 -1.651909 -1.461879 10 1 0 1.296038 -1.129975 1.228205 11 1 0 2.093979 -1.152499 -0.322793 12 1 0 1.296038 1.129975 1.228205 13 1 0 -2.079524 1.778394 -0.308699 14 1 0 -1.303080 1.170423 1.220306 15 1 0 -1.303080 -1.170423 1.220306 16 1 0 -2.079524 -1.778394 -0.308699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509466 0.000000 3 C 2.490254 1.313483 0.000000 4 C 3.291242 3.121560 2.902231 0.000000 5 C 2.585972 2.763011 3.121560 1.313483 0.000000 6 C 1.595637 2.585972 3.291242 2.490254 1.509466 7 H 1.083687 2.138263 3.335942 4.221154 3.307704 8 H 2.209936 1.075670 2.067594 3.723357 3.207110 9 H 3.186771 3.207110 3.723357 2.067594 1.075670 10 H 2.185603 3.284962 3.729634 2.711323 2.132301 11 H 2.202798 3.307704 4.221154 3.335942 2.138263 12 H 1.082035 2.132301 2.711323 3.729634 3.284962 13 H 3.474531 2.091083 1.072867 3.387279 3.768298 14 H 2.741266 2.089559 1.072652 2.818556 3.291511 15 H 3.354055 3.291511 2.818556 1.072652 2.089559 16 H 4.212803 3.768298 3.387279 1.072867 2.091083 6 7 8 9 10 6 C 0.000000 7 H 2.202798 0.000000 8 H 3.186771 2.403981 0.000000 9 H 2.209936 3.659839 3.303818 0.000000 10 H 1.082035 2.872628 4.069551 3.015755 0.000000 11 H 1.083687 2.304998 3.659839 2.403981 1.744366 12 H 2.185603 1.744366 3.015755 4.069551 2.259950 13 H 4.212803 4.220198 2.413386 4.192304 4.713290 14 H 3.354055 3.731150 3.036624 4.117623 3.470923 15 H 2.741266 4.395126 4.117623 3.036624 2.599444 16 H 3.474531 5.099849 4.192304 2.413386 3.765228 11 12 13 14 15 11 H 0.000000 12 H 2.872628 0.000000 13 H 5.099849 3.765228 0.000000 14 H 4.395126 2.599444 1.819437 0.000000 15 H 3.731150 3.470923 3.411194 2.340847 0.000000 16 H 4.220198 4.713290 3.556788 3.411194 1.819437 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5699719 3.4054865 2.2441441 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6630740149 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 401128 trying DSYEV. SCF Done: E(RHF) = -231.669225258 A.U. after 10 cycles Convg = 0.6802D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001010155 0.000820908 -0.001224298 2 6 0.001153203 0.001901855 -0.000665222 3 6 0.000428198 0.011223074 0.000402408 4 6 0.000428201 -0.011223075 0.000402403 5 6 0.001153198 -0.001901858 -0.000665220 6 6 -0.001010153 -0.000820908 -0.001224302 7 1 -0.000558531 -0.000739160 0.000443479 8 1 0.000012364 -0.000036825 -0.000007233 9 1 0.000012364 0.000036826 -0.000007233 10 1 -0.000152900 -0.000400478 0.000664046 11 1 -0.000558535 0.000739165 0.000443482 12 1 -0.000152900 0.000400474 0.000664041 13 1 0.000060299 0.001870355 -0.000114894 14 1 0.000067524 0.000831938 0.000501717 15 1 0.000067523 -0.000831937 0.000501721 16 1 0.000060300 -0.001870355 -0.000114894 ------------------------------------------------------------------- Cartesian Forces: Max 0.011223075 RMS 0.002424098 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.214056 0.799660 0.201605 2 6 0 -0.028926 1.381628 -0.423091 3 6 0 -1.188876 1.450693 0.191477 4 6 0 -1.188876 -1.450693 0.191477 5 6 0 -0.028926 -1.381628 -0.423091 6 6 0 1.214056 -0.799660 0.201605 7 1 0 2.094028 1.147133 -0.322697 8 1 0 0.036289 1.650411 -1.462320 9 1 0 0.036289 -1.650411 -1.462320 10 1 0 1.295813 -1.134217 1.229072 11 1 0 2.094028 -1.147133 -0.322697 12 1 0 1.295813 1.134217 1.229072 13 1 0 -2.079563 1.782406 -0.308065 14 1 0 -1.301794 1.169667 1.221118 15 1 0 -1.301794 -1.169667 1.221118 16 1 0 -2.079563 -1.782406 -0.308065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507957 0.000000 3 C 2.489584 1.314514 0.000000 4 C 3.292153 3.121734 2.901385 0.000000 5 C 2.587135 2.763257 3.121734 1.314514 0.000000 6 C 1.599320 2.587135 3.292153 2.489584 1.507957 7 H 1.081656 2.138223 3.336762 4.217882 3.303278 8 H 2.208972 1.075404 2.067840 3.721951 3.205856 9 H 3.187260 3.205856 3.721951 2.067840 1.075404 10 H 2.191404 3.288472 3.732565 2.711169 2.132085 11 H 2.199828 3.303278 4.217882 3.336762 2.138223 12 H 1.083652 2.132085 2.711169 3.732565 3.288472 13 H 3.474691 2.092598 1.073732 3.390544 3.772195 14 H 2.739674 2.090106 1.073259 2.817658 3.291311 15 H 3.353678 3.291311 2.817658 1.073259 2.090106 16 H 4.216011 3.772195 3.390544 1.073732 2.092598 6 7 8 9 10 6 C 0.000000 7 H 2.199828 0.000000 8 H 3.187260 2.405477 0.000000 9 H 2.208972 3.655035 3.300822 0.000000 10 H 1.083652 2.872227 4.072363 3.016031 0.000000 11 H 1.081656 2.294265 3.655035 2.405477 1.745079 12 H 2.191404 1.745079 3.016031 4.072363 2.268434 13 H 4.216011 4.221688 2.413826 4.194444 4.718330 14 H 3.353678 3.730346 3.036844 4.116327 3.472104 15 H 2.739674 4.391188 4.116327 3.036844 2.597861 16 H 3.474691 5.099144 4.194445 2.413826 3.765116 11 12 13 14 15 11 H 0.000000 12 H 2.872227 0.000000 13 H 5.099144 3.765116 0.000000 14 H 4.391188 2.597861 1.821750 0.000000 15 H 3.730346 3.472104 3.414390 2.339334 0.000000 16 H 4.221688 4.718330 3.564811 3.414390 1.821750 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5699049 3.4037867 2.2436897 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6205707797 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.669238141 A.U. after 9 cycles Convg = 0.5498D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001602562 -0.001040784 0.000764325 2 6 -0.000460591 0.002101478 -0.000324040 3 6 0.001311337 0.011605643 0.000049579 4 6 0.001311334 -0.011605642 0.000049583 5 6 -0.000460588 -0.002101477 -0.000324041 6 6 -0.001602564 0.001040784 0.000764328 7 1 0.000310670 0.000294721 -0.000199115 8 1 0.000103157 0.000175729 -0.000162988 9 1 0.000103157 -0.000175729 -0.000162988 10 1 -0.000111052 0.000219000 -0.000379316 11 1 0.000310672 -0.000294724 -0.000199116 12 1 -0.000111052 -0.000218998 -0.000379313 13 1 0.000531686 0.001316470 0.000213472 14 1 -0.000082645 0.001026598 0.000038080 15 1 -0.000082645 -0.001026599 0.000038077 16 1 0.000531685 -0.001316470 0.000213472 ------------------------------------------------------------------- Cartesian Forces: Max 0.011605643 RMS 0.002491660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000232871 Magnitude of corrector gradient = 0.0167341000 Magnitude of analytic gradient = 0.0172627235 Magnitude of difference = 0.0035186633 Angle between gradients (degrees)= 11.7476 Pt 17 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.214100 0.799040 0.201710 2 6 0 -0.029313 1.381844 -0.422986 3 6 0 -1.188571 1.450866 0.191367 4 6 0 -1.188571 -1.450866 0.191367 5 6 0 -0.029313 -1.381844 -0.422986 6 6 0 1.214100 -0.799040 0.201710 7 1 0 2.094059 1.150130 -0.322690 8 1 0 0.036288 1.650813 -1.462351 9 1 0 0.036288 -1.650813 -1.462351 10 1 0 1.295860 -1.131947 1.228673 11 1 0 2.094059 -1.150130 -0.322690 12 1 0 1.295860 1.131947 1.228673 13 1 0 -2.079387 1.779774 -0.308295 14 1 0 -1.301876 1.170649 1.221035 15 1 0 -1.301876 -1.170649 1.221035 16 1 0 -2.079387 -1.779774 -0.308295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508636 0.000000 3 C 2.489541 1.313800 0.000000 4 C 3.291658 3.121787 2.901732 0.000000 5 C 2.587001 2.763689 3.121787 1.313800 0.000000 6 C 1.598079 2.587001 3.291658 2.489541 1.508636 7 H 1.082861 2.138332 3.336219 4.219608 3.306004 8 H 2.209492 1.075606 2.067618 3.722295 3.206492 9 H 3.187180 3.206492 3.722295 2.067618 1.075606 10 H 2.188617 3.286823 3.730860 2.711108 2.132254 11 H 2.201950 3.306004 4.219608 3.336219 2.138332 12 H 1.082666 2.132254 2.711108 3.730860 3.286823 13 H 3.474047 2.091484 1.073032 3.388252 3.769852 14 H 2.739937 2.089695 1.073115 2.818758 3.292027 15 H 3.353928 3.292027 2.818758 1.073115 2.089695 16 H 4.213958 3.769852 3.388252 1.073032 2.091484 6 7 8 9 10 6 C 0.000000 7 H 2.201950 0.000000 8 H 3.187180 2.404981 0.000000 9 H 2.209492 3.657667 3.301626 0.000000 10 H 1.082666 2.872581 4.070857 3.016182 0.000000 11 H 1.082861 2.300260 3.657667 2.404981 1.744757 12 H 2.188617 1.744757 3.016182 4.070857 2.263893 13 H 4.213958 4.220701 2.413412 4.192475 4.715154 14 H 3.353928 3.730400 3.036742 4.117268 3.471345 15 H 2.739937 4.393345 4.117268 3.036742 2.598035 16 H 3.474047 5.099235 4.192475 2.413412 3.764869 11 12 13 14 15 11 H 0.000000 12 H 2.872581 0.000000 13 H 5.099235 3.764869 0.000000 14 H 4.393345 2.598035 1.820552 0.000000 15 H 3.730400 3.471345 3.412971 2.341298 0.000000 16 H 4.220701 4.715154 3.559547 3.412971 1.820552 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5706855 3.4040090 2.2438906 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6414586958 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.669239117 A.U. after 8 cycles Convg = 0.7509D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001142161 -0.000291979 -0.000431762 2 6 0.000552929 0.001880598 -0.000658359 3 6 0.000780460 0.011391252 0.000562013 4 6 0.000780461 -0.011391252 0.000562011 5 6 0.000552927 -0.001880599 -0.000658358 6 6 -0.001142160 0.000291979 -0.000431763 7 1 -0.000224695 -0.000286189 0.000191463 8 1 0.000071372 0.000069089 -0.000032854 9 1 0.000071372 -0.000069089 -0.000032854 10 1 -0.000144480 -0.000148351 0.000247808 11 1 -0.000224696 0.000286191 0.000191464 12 1 -0.000144480 0.000148349 0.000247807 13 1 0.000124716 0.001655179 -0.000032738 14 1 -0.000018141 0.000931453 0.000154429 15 1 -0.000018141 -0.000931452 0.000154431 16 1 0.000124716 -0.001655179 -0.000032738 ------------------------------------------------------------------- Cartesian Forces: Max 0.011391252 RMS 0.002419280 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000058645 Magnitude of corrector gradient = 0.0170848137 Magnitude of analytic gradient = 0.0167612608 Magnitude of difference = 0.0017532471 Angle between gradients (degrees)= 5.8367 Pt 17 Step number 3 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 = 0.28937 NET REACTION COORDINATE UP TO THIS POINT = 4.94006 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.211090 0.798671 0.201782 2 6 0 -0.028590 1.385877 -0.424590 3 6 0 -1.186618 1.477245 0.192546 4 6 0 -1.186618 -1.477245 0.192546 5 6 0 -0.028590 -1.385877 -0.424590 6 6 0 1.211090 -0.798671 0.201782 7 1 0 2.092287 1.143931 -0.321409 8 1 0 0.039184 1.652935 -1.464064 9 1 0 0.039184 -1.652935 -1.464064 10 1 0 1.292143 -1.135606 1.229210 11 1 0 2.092287 -1.143931 -0.321409 12 1 0 1.292143 1.135606 1.229210 13 1 0 -2.071638 1.827169 -0.305689 14 1 0 -1.303059 1.196592 1.222396 15 1 0 -1.303059 -1.196592 1.222396 16 1 0 -2.071638 -1.827169 -0.305689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507966 0.000000 3 C 2.491897 1.315383 0.000000 4 C 3.305886 3.149500 2.954490 0.000000 5 C 2.588706 2.771754 3.149500 1.315383 0.000000 6 C 1.597342 2.588706 3.305886 2.491897 1.507966 7 H 1.081408 2.137126 3.335636 4.229177 3.302832 8 H 2.208660 1.075370 2.068288 3.747663 3.212395 9 H 3.187284 3.212395 3.747663 2.068288 1.075370 10 H 2.191712 3.292000 3.747788 2.708440 2.131203 11 H 2.196347 3.302832 4.229176 3.335636 2.137126 12 H 1.084299 2.131203 2.708440 3.747788 3.292000 13 H 3.477304 2.093542 1.074219 3.456971 3.809441 14 H 2.742434 2.091091 1.073739 2.867674 3.317526 15 H 3.368037 3.317526 2.867674 1.073739 2.091091 16 H 4.234249 3.809441 3.456971 1.074219 2.093542 6 7 8 9 10 6 C 0.000000 7 H 2.196347 0.000000 8 H 3.187284 2.404159 0.000000 9 H 2.208660 3.652856 3.305871 0.000000 10 H 1.084299 2.870704 4.074260 3.015173 0.000000 11 H 1.081407 2.287863 3.652856 2.404159 1.744913 12 H 2.191712 1.744913 3.015173 4.074260 2.271211 13 H 4.234249 4.219637 2.414075 4.231847 4.738035 14 H 3.368037 3.730213 3.037587 4.139866 3.489164 15 H 2.742434 4.403381 4.139866 3.037587 2.595928 16 H 3.477304 5.115267 4.231847 2.414075 3.761542 11 12 13 14 15 11 H 0.000000 12 H 2.870704 0.000000 13 H 5.115267 3.761542 0.000000 14 H 4.403381 2.595928 1.823016 0.000000 15 H 3.730213 3.489164 3.474031 2.393184 0.000000 16 H 4.219637 4.738035 3.654338 3.474031 1.823016 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5840048 3.3445859 2.2222134 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1233437695 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.670708719 A.U. after 10 cycles Convg = 0.6165D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001600967 -0.001162665 0.001368724 2 6 -0.001587672 0.002350676 0.000087195 3 6 0.002040100 0.010222532 -0.000415490 4 6 0.002040096 -0.010222531 -0.000415483 5 6 -0.001587666 -0.002350674 0.000087193 6 6 -0.001600969 0.001162666 0.001368728 7 1 0.000433811 0.000580684 -0.000294326 8 1 0.000088354 0.000187213 -0.000207915 9 1 0.000088354 -0.000187214 -0.000207915 10 1 -0.000118253 0.000510620 -0.000752588 11 1 0.000433815 -0.000580689 -0.000294329 12 1 -0.000118253 -0.000510617 -0.000752583 13 1 0.000792032 0.000799213 0.000315844 14 1 -0.000047407 0.001123289 -0.000101447 15 1 -0.000047406 -0.001123291 -0.000101451 16 1 0.000792032 -0.000799213 0.000315844 ------------------------------------------------------------------- Cartesian Forces: Max 0.010222532 RMS 0.002299061 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.211152 0.797811 0.201886 2 6 0 -0.029434 1.386529 -0.424338 3 6 0 -1.185853 1.477482 0.192327 4 6 0 -1.185853 -1.477482 0.192327 5 6 0 -0.029434 -1.386529 -0.424338 6 6 0 1.211152 -0.797811 0.201886 7 1 0 2.092285 1.148633 -0.321135 8 1 0 0.039084 1.653610 -1.464039 9 1 0 0.039084 -1.653610 -1.464039 10 1 0 1.291792 -1.131072 1.228480 11 1 0 2.092285 -1.148633 -0.321135 12 1 0 1.291792 1.131072 1.228480 13 1 0 -2.070993 1.822011 -0.306426 14 1 0 -1.303081 1.199163 1.222092 15 1 0 -1.303081 -1.199163 1.222092 16 1 0 -2.070993 -1.822011 -0.306426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509238 0.000000 3 C 2.491521 1.313717 0.000000 4 C 3.304947 3.149625 2.954963 0.000000 5 C 2.588928 2.773058 3.149625 1.313717 0.000000 6 C 1.595621 2.588928 3.304947 2.491521 1.509238 7 H 1.083062 2.137507 3.334362 4.231585 3.307475 8 H 2.209398 1.075641 2.067616 3.748033 3.213738 9 H 3.187242 3.213738 3.748033 2.067616 1.075641 10 H 2.186547 3.288733 3.743914 2.707829 2.131362 11 H 2.199680 3.307475 4.231585 3.334362 2.137507 12 H 1.082341 2.131362 2.707829 3.743914 3.288733 13 H 3.475606 2.090815 1.072812 3.452372 3.804811 14 H 2.742858 2.089979 1.073136 2.870293 3.319444 15 H 3.368989 3.319444 2.870293 1.073136 2.089979 16 H 4.230167 3.804811 3.452372 1.072812 2.090815 6 7 8 9 10 6 C 0.000000 7 H 2.199680 0.000000 8 H 3.187242 2.403511 0.000000 9 H 2.209398 3.657107 3.307219 0.000000 10 H 1.082341 2.870393 4.071043 3.015291 0.000000 11 H 1.083062 2.297267 3.657107 2.403511 1.744249 12 H 2.186547 1.744249 3.015291 4.071043 2.262145 13 H 4.230167 4.217408 2.412644 4.227579 4.731274 14 H 3.368989 3.729961 3.036977 4.141861 3.487607 15 H 2.742858 4.407063 4.141861 3.036977 2.595774 16 H 3.475606 5.114472 4.227579 2.412644 3.760539 11 12 13 14 15 11 H 0.000000 12 H 2.870393 0.000000 13 H 5.114472 3.760539 0.000000 14 H 4.407063 2.595774 1.820438 0.000000 15 H 3.729961 3.487607 3.471821 2.398325 0.000000 16 H 4.217408 4.731274 3.644021 3.471821 1.820438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5863683 3.3446737 2.2225892 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1750627450 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.670723660 A.U. after 9 cycles Convg = 0.4485D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001130184 -0.000163432 -0.000692712 2 6 0.000806145 0.001764056 -0.000683002 3 6 0.000720445 0.009999902 0.000502487 4 6 0.000720447 -0.009999902 0.000502484 5 6 0.000806142 -0.001764057 -0.000683001 6 6 -0.001130182 0.000163432 -0.000692714 7 1 -0.000286082 -0.000256779 0.000252502 8 1 0.000007338 0.000016816 -0.000043334 9 1 0.000007338 -0.000016815 -0.000043334 10 1 -0.000119855 -0.000242019 0.000471444 11 1 -0.000286084 0.000256782 0.000252503 12 1 -0.000119855 0.000242018 0.000471441 13 1 -0.000052030 0.001460484 -0.000149134 14 1 0.000054223 0.000840937 0.000341751 15 1 0.000054223 -0.000840936 0.000341753 16 1 -0.000052030 -0.001460484 -0.000149134 ------------------------------------------------------------------- Cartesian Forces: Max 0.009999902 RMS 0.002143552 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000184228 Magnitude of corrector gradient = 0.0153812720 Magnitude of analytic gradient = 0.0148509612 Magnitude of difference = 0.0030767826 Angle between gradients (degrees)= 11.5087 Pt 18 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.211015 0.798334 0.201813 2 6 0 -0.028915 1.386324 -0.424527 3 6 0 -1.186193 1.477304 0.192455 4 6 0 -1.186193 -1.477304 0.192455 5 6 0 -0.028915 -1.386324 -0.424527 6 6 0 1.211015 -0.798334 0.201813 7 1 0 2.092356 1.146276 -0.321047 8 1 0 0.038752 1.652742 -1.464318 9 1 0 0.038752 -1.652742 -1.464318 10 1 0 1.291794 -1.133965 1.228985 11 1 0 2.092356 -1.146276 -0.321047 12 1 0 1.291794 1.133965 1.228985 13 1 0 -2.071379 1.824170 -0.306206 14 1 0 -1.302510 1.198529 1.222625 15 1 0 -1.302510 -1.198529 1.222625 16 1 0 -2.071379 -1.824170 -0.306206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508463 0.000000 3 C 2.491524 1.314623 0.000000 4 C 3.305332 3.149655 2.954608 0.000000 5 C 2.588911 2.772648 3.149655 1.314623 0.000000 6 C 1.596668 2.588911 3.305332 2.491524 1.508463 7 H 1.082224 2.137317 3.334988 4.230336 3.305233 8 H 2.209119 1.075510 2.067889 3.747342 3.212735 9 H 3.187157 3.212735 3.747342 2.067889 1.075510 10 H 2.189837 3.290932 3.746136 2.707895 2.131211 11 H 2.198102 3.305233 4.230336 3.334988 2.137317 12 H 1.083631 2.131211 2.707895 3.746136 3.290932 13 H 3.476282 2.092216 1.073561 3.454266 3.806959 14 H 2.742265 2.090555 1.073544 2.869645 3.319129 15 H 3.368579 3.319129 2.869645 1.073544 2.090555 16 H 4.231988 3.806959 3.454266 1.073561 2.092216 6 7 8 9 10 6 C 0.000000 7 H 2.198102 0.000000 8 H 3.187157 2.404344 0.000000 9 H 2.209119 3.654978 3.305485 0.000000 10 H 1.083631 2.871062 4.073050 3.015481 0.000000 11 H 1.082224 2.292552 3.654978 2.404344 1.744606 12 H 2.189837 1.744606 3.015481 4.073050 2.267930 13 H 4.231988 4.218584 2.413144 4.228806 4.734797 14 H 3.368579 3.729715 3.037262 4.141062 3.488693 15 H 2.742265 4.405241 4.141062 3.037262 2.595115 16 H 3.476282 5.114730 4.228806 2.413144 3.760868 11 12 13 14 15 11 H 0.000000 12 H 2.871062 0.000000 13 H 5.114730 3.760868 0.000000 14 H 4.405241 2.595115 1.822062 0.000000 15 H 3.729715 3.488693 3.473499 2.397058 0.000000 16 H 4.218584 4.734797 3.648341 3.473499 1.822062 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5854454 3.3443628 2.2224477 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1448521835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.670723413 A.U. after 8 cycles Convg = 0.8802D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001274973 -0.000615861 0.000572637 2 6 -0.000572232 0.001979553 -0.000315513 3 6 0.001467392 0.010156573 0.000067385 4 6 0.001467390 -0.010156572 0.000067387 5 6 -0.000572230 -0.001979552 -0.000315514 6 6 -0.001274974 0.000615861 0.000572638 7 1 0.000072313 0.000154811 -0.000046519 8 1 0.000084618 0.000110019 -0.000119755 9 1 0.000084618 -0.000110020 -0.000119755 10 1 -0.000134320 0.000268230 -0.000319646 11 1 0.000072314 -0.000154813 -0.000046520 12 1 -0.000134320 -0.000268229 -0.000319644 13 1 0.000388284 0.001110964 0.000128259 14 1 -0.000031083 0.000979021 0.000033152 15 1 -0.000031083 -0.000979022 0.000033150 16 1 0.000388284 -0.001110964 0.000128259 ------------------------------------------------------------------- Cartesian Forces: Max 0.010156573 RMS 0.002185285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000063526 Magnitude of corrector gradient = 0.0148154308 Magnitude of analytic gradient = 0.0151400960 Magnitude of difference = 0.0018684594 Angle between gradients (degrees)= 7.0437 Pt 18 Step number 3 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 = 0.28944 NET REACTION COORDINATE UP TO THIS POINT = 5.22950 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.208163 0.796258 0.201960 2 6 0 -0.029604 1.391614 -0.425696 3 6 0 -1.182935 1.504304 0.193329 4 6 0 -1.182935 -1.504304 0.193329 5 6 0 -0.029604 -1.391614 -0.425696 6 6 0 1.208163 -0.796258 0.201960 7 1 0 2.090557 1.148949 -0.318569 8 1 0 0.041429 1.656094 -1.465993 9 1 0 0.041429 -1.656094 -1.465993 10 1 0 1.286846 -1.127597 1.228438 11 1 0 2.090557 -1.148949 -0.318569 12 1 0 1.286846 1.127597 1.228438 13 1 0 -2.063149 1.860671 -0.305438 14 1 0 -1.303747 1.229495 1.223887 15 1 0 -1.303747 -1.229495 1.223887 16 1 0 -2.063149 -1.860671 -0.305438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510122 0.000000 3 C 2.493744 1.313798 0.000000 4 C 3.318134 3.178003 3.008608 0.000000 5 C 2.590908 2.783227 3.178003 1.313798 0.000000 6 C 1.592516 2.590908 3.318134 2.493744 1.510122 7 H 1.083494 2.136691 3.332277 4.244708 3.310743 8 H 2.209672 1.075739 2.067719 3.773663 3.221146 9 H 3.187062 3.221146 3.773663 2.067719 1.075739 10 H 2.181987 3.288711 3.754754 2.704289 2.130471 11 H 2.198499 3.310743 4.244708 3.332277 2.136691 12 H 1.081496 2.130471 2.704289 3.754754 3.288711 13 H 3.477343 2.090403 1.072633 3.513773 3.837593 14 H 2.746220 2.090657 1.073389 2.924090 3.348847 15 H 3.384923 3.348847 2.924090 1.073389 2.090657 16 H 4.244786 3.837593 3.513773 1.072633 2.090403 6 7 8 9 10 6 C 0.000000 7 H 2.198499 0.000000 8 H 3.187062 2.402645 0.000000 9 H 2.209672 3.658384 3.312187 0.000000 10 H 1.081496 2.867375 4.069393 3.015018 0.000000 11 H 1.083494 2.297898 3.658384 2.402645 1.743456 12 H 2.181987 1.743456 3.015018 4.069393 2.255193 13 H 4.244786 4.214261 2.412052 4.259551 4.743942 14 H 3.384923 3.729204 3.037588 4.167922 3.502439 15 H 2.746220 4.422382 4.167922 3.037588 2.592601 16 H 3.477343 5.129450 4.259551 2.412052 3.756680 11 12 13 14 15 11 H 0.000000 12 H 2.867375 0.000000 13 H 5.129450 3.756680 0.000000 14 H 4.422382 2.592601 1.820414 0.000000 15 H 3.729204 3.502439 3.530531 2.458989 0.000000 16 H 4.214261 4.743942 3.721342 3.530531 1.820414 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6025543 3.2861550 2.2013355 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7106580040 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.672020716 A.U. after 10 cycles Convg = 0.4811D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001140496 0.000406878 -0.001361542 2 6 0.000971320 0.001552800 -0.000587737 3 6 0.000710465 0.008492758 0.000489023 4 6 0.000710470 -0.008492758 0.000489016 5 6 0.000971313 -0.001552804 -0.000587734 6 6 -0.001140493 -0.000406879 -0.001361544 7 1 -0.000411147 -0.000451883 0.000367289 8 1 -0.000055501 -0.000123223 -0.000026260 9 1 -0.000055501 0.000123224 -0.000026261 10 1 -0.000088794 -0.000643397 0.000998490 11 1 -0.000411151 0.000451887 0.000367291 12 1 -0.000088794 0.000643395 0.000998487 13 1 -0.000157804 0.001452291 -0.000220235 14 1 0.000171958 0.000801586 0.000340973 15 1 0.000171957 -0.000801584 0.000340978 16 1 -0.000157803 -0.001452291 -0.000220235 ------------------------------------------------------------------- Cartesian Forces: Max 0.008492758 RMS 0.001879803 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207799 0.797341 0.201954 2 6 0 -0.029041 1.391418 -0.425934 3 6 0 -1.183175 1.503838 0.193420 4 6 0 -1.183175 -1.503838 0.193420 5 6 0 -0.029041 -1.391418 -0.425934 6 6 0 1.207799 -0.797341 0.201954 7 1 0 2.090436 1.145562 -0.318479 8 1 0 0.040861 1.654333 -1.466457 9 1 0 0.040861 -1.654333 -1.466457 10 1 0 1.286865 -1.133251 1.229622 11 1 0 2.090436 -1.145562 -0.318479 12 1 0 1.286865 1.133251 1.229622 13 1 0 -2.063283 1.864395 -0.305008 14 1 0 -1.302380 1.229492 1.224416 15 1 0 -1.302380 -1.229492 1.224416 16 1 0 -2.063283 -1.864395 -0.305008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508955 0.000000 3 C 2.493184 1.314633 0.000000 4 C 3.318472 3.177755 3.007677 0.000000 5 C 2.591270 2.782835 3.177755 1.314633 0.000000 6 C 1.594682 2.591270 3.318472 2.493184 1.508955 7 H 1.082200 2.136393 3.332706 4.242392 3.307567 8 H 2.209021 1.075500 2.067874 3.771936 3.219343 9 H 3.186855 3.219343 3.771936 2.067874 1.075500 10 H 2.188502 3.293392 3.758863 2.704098 2.130522 11 H 2.196536 3.307567 4.242392 3.332706 2.136393 12 H 1.084061 2.130522 2.704098 3.758863 3.293392 13 H 3.477872 2.092001 1.073789 3.516819 3.840974 14 H 2.744664 2.090757 1.073512 2.923740 3.348762 15 H 3.384446 3.348763 2.923740 1.073513 2.090757 16 H 4.247567 3.840974 3.516819 1.073789 2.092001 6 7 8 9 10 6 C 0.000000 7 H 2.196536 0.000000 8 H 3.186855 2.403634 0.000000 9 H 2.209021 3.654863 3.308665 0.000000 10 H 1.084061 2.869727 4.073327 3.015443 0.000000 11 H 1.082200 2.291124 3.654863 2.403635 1.744275 12 H 2.188502 1.744275 3.015443 4.073327 2.266502 13 H 4.247567 4.215481 2.412574 4.261201 4.750207 14 H 3.384446 3.728105 3.037365 4.166718 3.505249 15 H 2.744664 4.419570 4.166718 3.037365 2.591038 16 H 3.477872 5.129659 4.261201 2.412574 3.756748 11 12 13 14 15 11 H 0.000000 12 H 2.869727 0.000000 13 H 5.129659 3.756748 0.000000 14 H 4.419570 2.591038 1.822420 0.000000 15 H 3.728105 3.505249 3.534155 2.458984 0.000000 16 H 4.215481 4.750207 3.728790 3.534155 1.822420 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6025215 3.2853586 2.2012828 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6743754984 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.672029406 A.U. after 9 cycles Convg = 0.6485D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001315931 -0.000347731 0.000951646 2 6 -0.000463007 0.001704452 -0.000337201 3 6 0.001250924 0.009070567 -0.000187557 4 6 0.001250921 -0.009070566 -0.000187552 5 6 -0.000463003 -0.001704451 -0.000337203 6 6 -0.001315932 0.000347732 0.000951647 7 1 0.000149898 0.000152326 -0.000097961 8 1 0.000039153 0.000050915 -0.000167837 9 1 0.000039153 -0.000050915 -0.000167837 10 1 -0.000135867 0.000370815 -0.000572300 11 1 0.000149900 -0.000152328 -0.000097963 12 1 -0.000135867 -0.000370814 -0.000572299 13 1 0.000479058 0.000848596 0.000193869 14 1 -0.000004229 0.000849187 0.000217340 15 1 -0.000004229 -0.000849188 0.000217337 16 1 0.000479058 -0.000848596 0.000193869 ------------------------------------------------------------------- Cartesian Forces: Max 0.009070567 RMS 0.001959945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000164236 Magnitude of corrector gradient = 0.0129768060 Magnitude of analytic gradient = 0.0135788987 Magnitude of difference = 0.0026845831 Angle between gradients (degrees)= 11.3105 Pt 19 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207834 0.797037 0.202054 2 6 0 -0.029352 1.391519 -0.425835 3 6 0 -1.182915 1.504077 0.193314 4 6 0 -1.182915 -1.504077 0.193314 5 6 0 -0.029352 -1.391519 -0.425835 6 6 0 1.207834 -0.797037 0.202054 7 1 0 2.090411 1.147303 -0.318452 8 1 0 0.040860 1.654583 -1.466458 9 1 0 0.040860 -1.654583 -1.466458 10 1 0 1.286789 -1.129753 1.229019 11 1 0 2.090411 -1.147303 -0.318452 12 1 0 1.286789 1.129753 1.229019 13 1 0 -2.063190 1.861725 -0.305195 14 1 0 -1.302438 1.229842 1.224552 15 1 0 -1.302438 -1.229842 1.224552 16 1 0 -2.063190 -1.861725 -0.305195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509398 0.000000 3 C 2.493123 1.314048 0.000000 4 C 3.318264 3.177819 3.008154 0.000000 5 C 2.591264 2.783039 3.177819 1.314048 0.000000 6 C 1.594073 2.591264 3.318264 2.493123 1.509398 7 H 1.082847 2.136485 3.332244 4.243393 3.309161 8 H 2.209332 1.075652 2.067636 3.772214 3.219715 9 H 3.186879 3.219715 3.772214 2.067636 1.075652 10 H 2.184813 3.290529 3.756219 2.704116 2.130561 11 H 2.197801 3.309161 4.243393 3.332244 2.136485 12 H 1.082400 2.130561 2.704116 3.756219 3.290529 13 H 3.477134 2.090968 1.072990 3.514544 3.838575 14 H 2.744865 2.090613 1.073752 2.924389 3.349039 15 H 3.384553 3.349039 2.924389 1.073752 2.090613 16 H 4.245694 3.838575 3.514544 1.072990 2.090968 6 7 8 9 10 6 C 0.000000 7 H 2.197801 0.000000 8 H 3.186879 2.403312 0.000000 9 H 2.209332 3.656384 3.309166 0.000000 10 H 1.082400 2.868006 4.070683 3.015523 0.000000 11 H 1.082847 2.294607 3.656384 2.403312 1.743784 12 H 2.184813 1.743784 3.015523 4.070683 2.259506 13 H 4.245694 4.214615 2.412150 4.259106 4.746063 14 H 3.384553 3.728149 3.037497 4.167240 3.503114 15 H 2.744865 4.420758 4.167240 3.037497 2.591165 16 H 3.477134 5.129019 4.259106 2.412150 3.756589 11 12 13 14 15 11 H 0.000000 12 H 2.868006 0.000000 13 H 5.129019 3.756589 0.000000 14 H 4.420758 2.591165 1.821578 0.000000 15 H 3.728149 3.503114 3.532231 2.459684 0.000000 16 H 4.214615 4.746063 3.723451 3.532231 1.821578 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6032564 3.2857096 2.2015268 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7020547043 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.672030696 A.U. after 9 cycles Convg = 0.2983D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001168506 -0.000249819 -0.000472980 2 6 0.000394565 0.001606956 -0.000583968 3 6 0.000901068 0.008667793 0.000552209 4 6 0.000901071 -0.008667794 0.000552206 5 6 0.000394562 -0.001606957 -0.000583967 6 6 -0.001168505 0.000249818 -0.000472980 7 1 -0.000125661 -0.000141447 0.000154950 8 1 0.000015707 -0.000039971 -0.000074304 9 1 0.000015707 0.000039971 -0.000074304 10 1 -0.000119621 -0.000297128 0.000426022 11 1 -0.000125662 0.000141448 0.000154950 12 1 -0.000119621 0.000297128 0.000426022 13 1 0.000029989 0.001219739 -0.000072799 14 1 0.000072459 0.000888811 0.000070869 15 1 0.000072459 -0.000888810 0.000070871 16 1 0.000029989 -0.001219739 -0.000072799 ------------------------------------------------------------------- Cartesian Forces: Max 0.008667794 RMS 0.001866632 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000050890 Magnitude of corrector gradient = 0.0132340879 Magnitude of analytic gradient = 0.0129324025 Magnitude of difference = 0.0015020748 Angle between gradients (degrees)= 6.4479 Pt 19 Step number 3 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 = 0.28960 NET REACTION COORDINATE UP TO THIS POINT = 5.51909 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 3 Calculating another point on the path. PES minimum detected within a second-order step. 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 Rx Coord 1 0.00000 0.00000 2 -0.00111 0.29089 3 -0.00423 0.58171 4 -0.00886 0.87254 5 -0.01443 1.16338 6 -0.02047 1.45422 7 -0.02662 1.74507 8 -0.03261 2.03592 9 -0.03825 2.32677 10 -0.04339 2.61756 11 -0.04794 2.90826 12 -0.05187 3.19882 13 -0.05523 3.48926 14 -0.05812 3.77973 15 -0.06063 4.07036 16 -0.06283 4.36085 17 -0.06475 4.65069 18 -0.06644 4.94006 19 -0.06792 5.22950 20 -0.06923 5.51909 -------------------------------------------------------------------------- Total number of points: 19 Total number of gradient calculations: 29 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207834 0.797037 0.202054 2 6 0 -0.029352 1.391519 -0.425835 3 6 0 -1.182915 1.504077 0.193314 4 6 0 -1.182915 -1.504077 0.193314 5 6 0 -0.029352 -1.391519 -0.425835 6 6 0 1.207834 -0.797037 0.202054 7 1 0 2.090411 1.147303 -0.318452 8 1 0 0.040860 1.654583 -1.466458 9 1 0 0.040860 -1.654583 -1.466458 10 1 0 1.286789 -1.129753 1.229019 11 1 0 2.090411 -1.147303 -0.318452 12 1 0 1.286789 1.129753 1.229019 13 1 0 -2.063190 1.861725 -0.305195 14 1 0 -1.302438 1.229842 1.224552 15 1 0 -1.302438 -1.229842 1.224552 16 1 0 -2.063190 -1.861725 -0.305195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509398 0.000000 3 C 2.493123 1.314048 0.000000 4 C 3.318264 3.177819 3.008154 0.000000 5 C 2.591264 2.783039 3.177819 1.314048 0.000000 6 C 1.594073 2.591264 3.318264 2.493123 1.509398 7 H 1.082847 2.136485 3.332244 4.243393 3.309161 8 H 2.209332 1.075652 2.067636 3.772214 3.219715 9 H 3.186879 3.219715 3.772214 2.067636 1.075652 10 H 2.184813 3.290529 3.756219 2.704116 2.130561 11 H 2.197801 3.309161 4.243393 3.332244 2.136485 12 H 1.082400 2.130561 2.704116 3.756219 3.290529 13 H 3.477134 2.090968 1.072990 3.514544 3.838575 14 H 2.744865 2.090613 1.073752 2.924389 3.349039 15 H 3.384553 3.349039 2.924389 1.073752 2.090613 16 H 4.245694 3.838575 3.514544 1.072990 2.090968 6 7 8 9 10 6 C 0.000000 7 H 2.197801 0.000000 8 H 3.186879 2.403312 0.000000 9 H 2.209332 3.656384 3.309166 0.000000 10 H 1.082400 2.868006 4.070683 3.015523 0.000000 11 H 1.082847 2.294607 3.656384 2.403312 1.743784 12 H 2.184813 1.743784 3.015523 4.070683 2.259506 13 H 4.245694 4.214615 2.412150 4.259106 4.746063 14 H 3.384553 3.728149 3.037497 4.167240 3.503114 15 H 2.744865 4.420758 4.167240 3.037497 2.591165 16 H 3.477134 5.129019 4.259106 2.412150 3.756589 11 12 13 14 15 11 H 0.000000 12 H 2.868006 0.000000 13 H 5.129019 3.756589 0.000000 14 H 4.420758 2.591165 1.821578 0.000000 15 H 3.728149 3.503114 3.532231 2.459684 0.000000 16 H 4.214615 4.746063 3.723451 3.532231 1.821578 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6032564 3.2857096 2.2015268 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16738 -11.16708 -11.16320 -11.16231 -11.15044 Alpha occ. eigenvalues -- -11.14993 -1.09476 -1.03946 -0.97099 -0.86806 Alpha occ. eigenvalues -- -0.76875 -0.72653 -0.66181 -0.62384 -0.61177 Alpha occ. eigenvalues -- -0.55578 -0.55491 -0.54749 -0.48822 -0.47721 Alpha occ. eigenvalues -- -0.45457 -0.36876 -0.33343 Alpha virt. eigenvalues -- 0.16967 0.21043 0.26165 0.28152 0.31050 Alpha virt. eigenvalues -- 0.31758 0.34063 0.36359 0.36435 0.37592 Alpha virt. eigenvalues -- 0.41519 0.43163 0.46652 0.47297 0.56534 Alpha virt. eigenvalues -- 0.58190 0.62790 0.82709 0.90896 0.93517 Alpha virt. eigenvalues -- 0.93550 1.00676 1.00797 1.04387 1.06394 Alpha virt. eigenvalues -- 1.07430 1.10025 1.11726 1.12435 1.17044 Alpha virt. eigenvalues -- 1.20601 1.23509 1.27926 1.31119 1.32460 Alpha virt. eigenvalues -- 1.34314 1.36357 1.38017 1.38069 1.42460 Alpha virt. eigenvalues -- 1.42927 1.47349 1.57441 1.65909 1.74092 Alpha virt. eigenvalues -- 1.82878 1.90184 1.97662 2.12436 2.42112 Alpha virt. eigenvalues -- 2.64302 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.445252 0.284573 -0.089780 -0.001246 -0.069259 0.219042 2 C 0.284573 5.290308 0.541210 -0.003928 -0.036769 -0.069259 3 C -0.089780 0.541210 5.199095 -0.011309 -0.003928 -0.001246 4 C -0.001246 -0.003928 -0.011309 5.199095 0.541210 -0.089780 5 C -0.069259 -0.036769 -0.003928 0.541210 5.290308 0.284573 6 C 0.219042 -0.069259 -0.001246 -0.089780 0.284573 5.445252 7 H 0.388982 -0.043351 0.003040 0.000001 0.002769 -0.040420 8 H -0.038510 0.404306 -0.042832 -0.000011 0.000131 0.001631 9 H 0.001631 0.000131 -0.000011 -0.042832 0.404306 -0.038510 10 H -0.039868 0.002711 0.000102 -0.000288 -0.048656 0.392300 11 H -0.040420 0.002769 0.000001 0.003040 -0.043351 0.388982 12 H 0.392300 -0.048656 -0.000288 0.000102 0.002711 -0.039868 13 H 0.002581 -0.049583 0.396967 0.000253 0.000137 -0.000081 14 H -0.001709 -0.056056 0.401644 -0.000909 0.000232 0.000109 15 H 0.000109 0.000232 -0.000909 0.401644 -0.056056 -0.001709 16 H -0.000081 0.000137 0.000253 0.396967 -0.049583 0.002581 7 8 9 10 11 12 1 C 0.388982 -0.038510 0.001631 -0.039868 -0.040420 0.392300 2 C -0.043351 0.404306 0.000131 0.002711 0.002769 -0.048656 3 C 0.003040 -0.042832 -0.000011 0.000102 0.000001 -0.000288 4 C 0.000001 -0.000011 -0.042832 -0.000288 0.003040 0.000102 5 C 0.002769 0.000131 0.404306 -0.048656 -0.043351 0.002711 6 C -0.040420 0.001631 -0.038510 0.392300 0.388982 -0.039868 7 H 0.499630 -0.002378 -0.000019 0.001871 -0.003631 -0.024435 8 H -0.002378 0.458602 0.000027 -0.000034 -0.000019 0.002110 9 H -0.000019 0.000027 0.458602 0.002110 -0.002378 -0.000034 10 H 0.001871 -0.000034 0.002110 0.491108 -0.024435 -0.004757 11 H -0.003631 -0.000019 -0.002378 -0.024435 0.499630 0.001871 12 H -0.024435 0.002110 -0.000034 -0.004757 0.001871 0.491108 13 H -0.000054 -0.002275 0.000001 0.000002 0.000001 0.000013 14 H 0.000027 0.002344 0.000007 -0.000017 -0.000002 0.001503 15 H -0.000002 0.000007 0.002344 0.001503 0.000027 -0.000017 16 H 0.000001 0.000001 -0.002275 0.000013 -0.000054 0.000002 13 14 15 16 1 C 0.002581 -0.001709 0.000109 -0.000081 2 C -0.049583 -0.056056 0.000232 0.000137 3 C 0.396967 0.401644 -0.000909 0.000253 4 C 0.000253 -0.000909 0.401644 0.396967 5 C 0.000137 0.000232 -0.056056 -0.049583 6 C -0.000081 0.000109 -0.001709 0.002581 7 H -0.000054 0.000027 -0.000002 0.000001 8 H -0.002275 0.002344 0.000007 0.000001 9 H 0.000001 0.000007 0.002344 -0.002275 10 H 0.000002 -0.000017 0.001503 0.000013 11 H 0.000001 -0.000002 0.000027 -0.000054 12 H 0.000013 0.001503 -0.000017 0.000002 13 H 0.468417 -0.022465 -0.000015 -0.000010 14 H -0.022465 0.477179 0.001058 -0.000015 15 H -0.000015 0.001058 0.477179 -0.022465 16 H -0.000010 -0.000015 -0.022465 0.468417 Mulliken atomic charges: 1 1 C -0.453597 2 C -0.218775 3 C -0.392010 4 C -0.392010 5 C -0.218775 6 C -0.453597 7 H 0.217968 8 H 0.216898 9 H 0.216898 10 H 0.226333 11 H 0.217968 12 H 0.226333 13 H 0.206112 14 H 0.197070 15 H 0.197070 16 H 0.206112 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009295 2 C -0.001876 3 C 0.011171 4 C 0.011171 5 C -0.001876 6 C -0.009295 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -1.003957 2 C -0.448860 3 C -0.848626 4 C -0.848626 5 C -0.448860 6 C -1.003957 7 H 0.499283 8 H 0.475907 9 H 0.475907 10 H 0.436176 11 H 0.499283 12 H 0.436176 13 H 0.555219 14 H 0.334858 15 H 0.334858 16 H 0.555219 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.068498 2 C 0.027047 3 C 0.041451 4 C 0.041451 5 C 0.027047 6 C -0.068498 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): = 624.9143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2567 Y= 0.0000 Z= -0.0881 Tot= 0.2714 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7256 YY= -43.2625 ZZ= -36.6173 XY= 0.0000 XZ= -0.5777 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1429 YY= -4.3940 ZZ= 2.2511 XY= 0.0000 XZ= -0.5777 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.7579 YYY= 0.0000 ZZZ= -0.5015 XYY= -0.6926 XXY= 0.0000 XXZ= -1.0999 XZZ= -0.1589 YZZ= 0.0000 YYZ= -4.4431 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.1895 YYYY= -489.6232 ZZZZ= -91.2031 XXXY= 0.0000 XXXZ= -1.6415 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.5059 ZZZY= 0.0000 XXYY= -119.6049 XXZZ= -68.4880 YYZZ= -85.1033 XXYZ= 0.0000 YYXZ= 2.5075 ZZXY= 0.0000 N-N= 2.257020547043D+02 E-N=-9.898509569666D+02 KE= 2.313161535941D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 61.740 0.000 30.686 -10.417 0.000 47.900 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001168506 -0.000249819 -0.000472980 2 6 0.000394565 0.001606956 -0.000583968 3 6 0.000901068 0.008667793 0.000552209 4 6 0.000901071 -0.008667794 0.000552206 5 6 0.000394562 -0.001606957 -0.000583967 6 6 -0.001168505 0.000249818 -0.000472980 7 1 -0.000125661 -0.000141447 0.000154950 8 1 0.000015707 -0.000039971 -0.000074304 9 1 0.000015707 0.000039971 -0.000074304 10 1 -0.000119621 -0.000297128 0.000426022 11 1 -0.000125662 0.000141448 0.000154950 12 1 -0.000119621 0.000297128 0.000426022 13 1 0.000029989 0.001219739 -0.000072799 14 1 0.000072459 0.000888811 0.000070869 15 1 0.000072459 -0.000888810 0.000070871 16 1 0.000029989 -0.001219739 -0.000072799 ------------------------------------------------------------------- Cartesian Forces: Max 0.008667794 RMS 0.001866632 This type of calculation cannot be archived. WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 0 days 0 hours 5 minutes 8.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 09 21:37:26 2011.