Entering Link 1 = C:\G09W\l1.exe PID= 4344. 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 12-Dec-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\jm3109\compmod3\Chair boat\boatirc3.chk --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.20648 1.06991 0.1783 C 0. 1.38989 -0.41374 C -1.20648 1.06991 0.1783 C -1.20648 -1.06991 0.1783 C 0. -1.38989 -0.41374 C 1.20648 -1.06991 0.1783 H 2.12388 1.27628 -0.34047 H 0. 1.56747 -1.47535 H 0. -1.56747 -1.47535 H 1.28112 -1.096 1.24959 H 2.12388 -1.27628 -0.34047 H 1.28112 1.096 1.24959 H -2.12388 1.27628 -0.34047 H -1.28112 1.096 1.24959 H -1.28112 -1.096 1.24959 H -2.12388 -1.27628 -0.34047 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206478 1.069912 0.178298 2 6 0 0.000000 1.389886 -0.413744 3 6 0 -1.206478 1.069912 0.178298 4 6 0 -1.206478 -1.069912 0.178298 5 6 0 0.000000 -1.389886 -0.413744 6 6 0 1.206478 -1.069912 0.178298 7 1 0 2.123879 1.276283 -0.340468 8 1 0 0.000000 1.567472 -1.475355 9 1 0 0.000000 -1.567472 -1.475355 10 1 0 1.281122 -1.096005 1.249589 11 1 0 2.123879 -1.276283 -0.340468 12 1 0 1.281122 1.096005 1.249589 13 1 0 -2.123879 1.276283 -0.340468 14 1 0 -1.281122 1.096005 1.249589 15 1 0 -1.281122 -1.096005 1.249589 16 1 0 -2.123879 -1.276283 -0.340468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381479 0.000000 3 C 2.412956 1.381479 0.000000 4 C 3.225090 2.802982 2.139824 0.000000 5 C 2.802982 2.779772 2.802982 1.381479 0.000000 6 C 2.139824 2.802982 3.225090 2.412956 1.381479 7 H 1.073933 2.128177 3.376831 4.106705 3.409500 8 H 2.106590 1.076362 2.106590 3.338555 3.142131 9 H 3.338555 3.142131 3.338555 2.106590 1.076362 10 H 2.417526 3.253860 3.467999 2.708597 2.119980 11 H 2.572037 3.409500 4.106705 3.376831 2.128177 12 H 1.074205 2.119980 2.708597 3.467999 3.253860 13 H 3.376831 2.128177 1.073933 2.572037 3.409500 14 H 2.708597 2.119980 1.074205 2.417526 3.253860 15 H 3.467999 3.253860 2.417526 1.074205 2.119980 16 H 4.106705 3.409500 2.572037 1.073933 2.128177 6 7 8 9 10 6 C 0.000000 7 H 2.572037 0.000000 8 H 3.338555 2.425618 0.000000 9 H 2.106590 3.726362 3.134944 0.000000 10 H 1.074205 2.977628 4.020037 3.047765 0.000000 11 H 1.073933 2.552566 3.726362 2.425618 1.808596 12 H 2.417526 1.808596 3.047765 4.020037 2.192010 13 H 4.106705 4.247759 2.425618 3.726362 4.444104 14 H 3.467999 3.762289 3.047765 4.020037 3.371944 15 H 2.708597 4.444104 4.020037 3.047765 2.562244 16 H 3.376831 4.955708 3.726362 2.425618 3.762289 11 12 13 14 15 11 H 0.000000 12 H 2.977628 0.000000 13 H 4.955708 3.762289 0.000000 14 H 4.444104 2.562244 1.808596 0.000000 15 H 3.762289 3.371944 2.977628 2.192010 0.000000 16 H 4.247759 4.444104 2.552566 2.977628 1.808596 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): 4.5346804 3.7589004 2.3800480 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 228.8303709952 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) = -231.602802440 A.U. after 11 cycles Convg = 0.2250D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D+01 4.04D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D+00 2.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.79D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-05 2.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-07 1.41D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-09 1.00D-05. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-12 5.91D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-14 3.96D-08. 1 vectors produced by pass 8 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-16 1.99D-09. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09237 -1.03908 -0.94470 -0.87855 Alpha occ. eigenvalues -- -0.77584 -0.72505 -0.66473 -0.62739 -0.61205 Alpha occ. eigenvalues -- -0.56346 -0.54068 -0.52289 -0.50446 -0.48517 Alpha occ. eigenvalues -- -0.47660 -0.31353 -0.29211 Alpha virt. eigenvalues -- 0.14561 0.17071 0.26437 0.28744 0.30577 Alpha virt. eigenvalues -- 0.31834 0.34071 0.35698 0.37641 0.38692 Alpha virt. eigenvalues -- 0.38924 0.42536 0.43028 0.48105 0.53548 Alpha virt. eigenvalues -- 0.59314 0.63307 0.84101 0.87181 0.96813 Alpha virt. eigenvalues -- 0.96900 0.98634 1.00489 1.01014 1.07038 Alpha virt. eigenvalues -- 1.08304 1.09476 1.12989 1.16176 1.18657 Alpha virt. eigenvalues -- 1.25686 1.25780 1.31742 1.32586 1.32651 Alpha virt. eigenvalues -- 1.36838 1.37299 1.37358 1.40829 1.41338 Alpha virt. eigenvalues -- 1.43864 1.46676 1.47396 1.61233 1.78580 Alpha virt. eigenvalues -- 1.84869 1.86662 1.97395 2.11053 2.63470 Alpha virt. eigenvalues -- 2.69559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342140 0.439220 -0.105748 -0.020007 -0.032996 0.081175 2 C 0.439220 5.281938 0.439220 -0.032996 -0.085999 -0.032996 3 C -0.105748 0.439220 5.342140 0.081175 -0.032996 -0.020007 4 C -0.020007 -0.032996 0.081175 5.342140 0.439220 -0.105748 5 C -0.032996 -0.085999 -0.032996 0.439220 5.281938 0.439220 6 C 0.081175 -0.032996 -0.020007 -0.105748 0.439220 5.342140 7 H 0.392460 -0.044223 0.003245 0.000120 0.000417 -0.009493 8 H -0.043483 0.407755 -0.043483 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043483 0.407755 -0.043483 10 H -0.016297 -0.000075 0.000332 0.000911 -0.054317 0.395184 11 H -0.009493 0.000417 0.000120 0.003245 -0.044223 0.392460 12 H 0.395184 -0.054317 0.000911 0.000332 -0.000075 -0.016297 13 H 0.003245 -0.044223 0.392460 -0.009493 0.000417 0.000120 14 H 0.000911 -0.054317 0.395184 -0.016297 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016297 0.395184 -0.054317 0.000911 16 H 0.000120 0.000417 -0.009493 0.392460 -0.044223 0.003245 7 8 9 10 11 12 1 C 0.392460 -0.043483 0.000474 -0.016297 -0.009493 0.395184 2 C -0.044223 0.407755 -0.000293 -0.000075 0.000417 -0.054317 3 C 0.003245 -0.043483 0.000474 0.000332 0.000120 0.000911 4 C 0.000120 0.000474 -0.043483 0.000911 0.003245 0.000332 5 C 0.000417 -0.000293 0.407755 -0.054317 -0.044223 -0.000075 6 C -0.009493 0.000474 -0.043483 0.395184 0.392460 -0.016297 7 H 0.468321 -0.002371 -0.000007 0.000227 -0.000081 -0.023481 8 H -0.002371 0.469795 0.000041 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000041 0.469795 0.002375 -0.002371 -0.000006 10 H 0.000227 -0.000006 0.002375 0.477442 -0.023481 -0.001578 11 H -0.000081 -0.000007 -0.002371 -0.023481 0.468321 0.000227 12 H -0.023481 0.002375 -0.000006 -0.001578 0.000227 0.477442 13 H -0.000059 -0.002371 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002375 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002371 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003245 0.000911 0.000332 0.000120 2 C -0.044223 -0.054317 -0.000075 0.000417 3 C 0.392460 0.395184 -0.016297 -0.009493 4 C -0.009493 -0.016297 0.395184 0.392460 5 C 0.000417 -0.000075 -0.054317 -0.044223 6 C 0.000120 0.000332 0.000911 0.003245 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002371 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002371 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468321 -0.023481 0.000227 -0.000081 14 H -0.023481 0.477442 -0.001578 0.000227 15 H 0.000227 -0.001578 0.477442 -0.023481 16 H -0.000081 0.000227 -0.023481 0.468321 Mulliken atomic charges: 1 1 C -0.427240 2 C -0.219455 3 C -0.427240 4 C -0.427240 5 C -0.219455 6 C -0.427240 7 H 0.214958 8 H 0.208737 9 H 0.208737 10 H 0.217641 11 H 0.214958 12 H 0.217641 13 H 0.214958 14 H 0.217641 15 H 0.217641 16 H 0.214958 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005359 2 C -0.010717 3 C 0.005359 4 C 0.005359 5 C -0.010717 6 C 0.005359 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064419 2 C -0.168967 3 C 0.064419 4 C 0.064419 5 C -0.168967 6 C 0.064419 7 H 0.004949 8 H 0.022869 9 H 0.022869 10 H 0.003681 11 H 0.004949 12 H 0.003681 13 H 0.004949 14 H 0.003681 15 H 0.003681 16 H 0.004949 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073049 2 C -0.146098 3 C 0.073049 4 C 0.073049 5 C -0.146098 6 C 0.073049 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): = 587.8112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7140 YY= -44.8219 ZZ= -36.1446 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1795 YY= -5.9284 ZZ= 2.7489 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4147 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4226 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2519 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.8060 YYYY= -435.1755 ZZZZ= -89.1292 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4753 XXZZ= -68.2328 YYZZ= -75.9944 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288303709952D+02 E-N=-9.960063115746D+02 KE= 2.312136234974D+02 Exact polarizability: 74.235 0.000 63.746 0.000 0.000 50.330 Approx polarizability: 74.156 0.000 59.562 0.000 0.000 47.590 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060667 0.000014250 -0.000009445 2 6 0.000000000 -0.000013251 -0.000039823 3 6 0.000060667 0.000014250 -0.000009445 4 6 0.000060667 -0.000014250 -0.000009445 5 6 0.000000000 0.000013251 -0.000039823 6 6 -0.000060667 -0.000014250 -0.000009445 7 1 0.000000645 0.000001418 0.000003120 8 1 0.000000000 -0.000006893 -0.000012914 9 1 0.000000000 0.000006893 -0.000012914 10 1 0.000017548 0.000003080 0.000032693 11 1 0.000000645 -0.000001418 0.000003120 12 1 0.000017548 -0.000003080 0.000032693 13 1 -0.000000645 0.000001418 0.000003120 14 1 -0.000017548 -0.000003080 0.000032693 15 1 -0.000017548 0.000003080 0.000032693 16 1 -0.000000645 -0.000001418 0.000003120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060667 RMS 0.000023020 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 0.2907 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 1.209651 1.048947 0.188235 2 6 0 -0.006559 1.389886 -0.405454 3 6 0 -1.203305 1.090878 0.184940 4 6 0 -1.203305 -1.090878 0.184940 5 6 0 -0.006559 -1.389886 -0.405454 6 6 0 1.209651 -1.048947 0.188235 7 1 0 2.123248 1.275302 -0.330439 8 1 0 -0.002834 1.567472 -1.467065 9 1 0 -0.002834 -1.567472 -1.467065 10 1 0 1.284439 -1.110302 1.259430 11 1 0 2.123248 -1.275302 -0.330439 12 1 0 1.284439 1.110302 1.259430 13 1 0 -2.124510 1.277264 -0.333917 14 1 0 -1.277806 1.081707 1.256327 15 1 0 -1.277806 -1.081707 1.256327 16 1 0 -2.124510 -1.277264 -0.333917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395662 0.000000 3 C 2.413322 1.367542 0.000000 4 C 3.225091 2.816905 2.181756 0.000000 5 C 2.789182 2.779772 2.816905 1.367542 0.000000 6 C 2.097893 2.789182 3.225091 2.413322 1.395662 7 H 1.074672 2.134206 3.371288 4.114654 3.412468 8 H 2.116366 1.076368 2.096997 3.352175 3.142133 9 H 3.325024 3.142133 3.352175 2.096997 1.076368 10 H 2.411516 3.269473 3.491216 2.709939 2.125248 11 H 2.550650 3.412468 4.114654 3.371288 2.134206 12 H 1.075554 2.125248 2.709939 3.491216 3.269473 13 H 3.382514 2.122149 1.073579 2.593439 3.406541 14 H 2.707275 2.114843 1.074013 2.423540 3.238265 15 H 3.444989 3.238265 2.423540 1.074013 2.114843 16 H 4.098845 3.406541 2.593439 1.073579 2.122149 6 7 8 9 10 6 C 0.000000 7 H 2.550650 0.000000 8 H 3.325024 2.428478 0.000000 9 H 2.116366 3.727399 3.134944 0.000000 10 H 1.075554 2.987037 4.032533 3.049565 0.000000 11 H 1.074672 2.550604 3.727399 2.428478 1.805134 12 H 2.411516 1.805134 3.049565 4.032533 2.220605 13 H 4.098845 4.247760 2.422758 3.725326 4.456474 14 H 3.444989 3.757988 3.046044 4.007564 3.371945 15 H 2.707275 4.431759 4.007564 3.046044 2.562406 16 H 3.382514 4.955709 3.725326 2.422758 3.766638 11 12 13 14 15 11 H 0.000000 12 H 2.987037 0.000000 13 H 4.955709 3.766638 0.000000 14 H 4.431759 2.562406 1.812189 0.000000 15 H 3.757988 3.371945 2.968254 2.163415 0.000000 16 H 4.247760 4.456474 2.554527 2.968254 1.812189 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5346100 3.7583033 2.3797765 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 228.8273475830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 453283 trying DSYEV. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.603909115 A.U. after 11 cycles Convg = 0.4497D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D+01 3.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D+00 2.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.77D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-05 2.09D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-07 1.24D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-09 7.67D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-12 4.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-14 2.49D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 62.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002217766 -0.012673528 0.001543985 2 6 -0.003553332 -0.000109410 -0.000606523 3 6 0.001208647 0.011944240 -0.000258257 4 6 0.001208647 -0.011944240 -0.000258257 5 6 -0.003553332 0.000109410 -0.000606523 6 6 0.002217766 0.012673528 0.001543984 7 1 -0.000131002 -0.000048084 0.000124973 8 1 -0.000137747 0.000095445 -0.000000146 9 1 -0.000137747 -0.000095445 -0.000000146 10 1 0.000159226 -0.000680180 -0.000307086 11 1 -0.000131002 0.000048084 0.000124973 12 1 0.000159226 0.000680180 -0.000307087 13 1 0.000067562 0.000118984 -0.000034107 14 1 0.000168881 -0.000644181 -0.000462837 15 1 0.000168881 0.000644181 -0.000462837 16 1 0.000067562 -0.000118984 -0.000034107 ------------------------------------------------------------------- Cartesian Forces: Max 0.012673528 RMS 0.003688056 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 0.29061 # 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 1.213150 1.027083 0.190192 2 6 0 -0.012713 1.389535 -0.406109 3 6 0 -1.200858 1.111156 0.183779 4 6 0 -1.200858 -1.111156 0.183779 5 6 0 -0.012713 -1.389535 -0.406109 6 6 0 1.213150 -1.027083 0.190192 7 1 0 2.122355 1.274074 -0.328444 8 1 0 -0.005444 1.569234 -1.467263 9 1 0 -0.005444 -1.569234 -1.467263 10 1 0 1.287759 -1.123961 1.259745 11 1 0 2.122355 -1.274074 -0.328444 12 1 0 1.287759 1.123961 1.259745 13 1 0 -2.124986 1.280102 -0.335127 14 1 0 -1.274670 1.068456 1.253763 15 1 0 -1.274670 -1.068456 1.253763 16 1 0 -2.124986 -1.280102 -0.335127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410563 0.000000 3 C 2.415480 1.355415 0.000000 4 C 3.224833 2.830744 2.222312 0.000000 5 C 2.774592 2.779071 2.830744 1.355415 0.000000 6 C 2.054166 2.774592 3.224833 2.415480 1.410563 7 H 1.075473 2.139598 3.366402 4.122553 3.414581 8 H 2.127452 1.076286 2.089208 3.367409 3.143312 9 H 3.312550 3.143312 3.367409 2.089208 1.076286 10 H 2.403436 3.283894 3.513782 2.711288 2.129983 11 H 2.528035 3.414581 4.122553 3.366402 2.139598 12 H 1.076520 2.129983 2.711288 3.513782 3.283894 13 H 3.388677 2.116297 1.073228 2.615605 3.404952 14 H 2.705946 2.109693 1.073377 2.429202 3.223264 15 H 3.422239 3.223264 2.429202 1.073377 2.109693 16 H 4.091725 3.404952 2.615605 1.073228 2.116297 6 7 8 9 10 6 C 0.000000 7 H 2.528035 0.000000 8 H 3.312550 2.431369 0.000000 9 H 2.127452 3.729455 3.138467 0.000000 10 H 1.076520 2.994907 4.045027 3.050772 0.000000 11 H 1.075473 2.548148 3.729455 2.431369 1.800397 12 H 2.403436 1.800397 3.050772 4.045027 2.247923 13 H 4.091725 4.247351 2.420287 3.727318 4.468776 14 H 3.422239 3.753057 3.043960 3.996538 3.372354 15 H 2.705946 4.419344 3.996538 3.043960 2.563037 16 H 3.388677 4.956185 3.727318 2.420287 3.770255 11 12 13 14 15 11 H 0.000000 12 H 2.994907 0.000000 13 H 4.956185 3.770255 0.000000 14 H 4.419344 2.563037 1.814498 0.000000 15 H 3.753057 3.372354 2.960293 2.136911 0.000000 16 H 4.247351 4.468776 2.560204 2.960293 1.814498 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5316930 3.7585962 2.3792479 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 228.8119765864 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) = -231.607023589 A.U. after 10 cycles Convg = 0.9385D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D+01 3.78D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.71D-01 2.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.73D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-07 1.13D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-09 7.81D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-14 2.68D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 61.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003738534 -0.023649281 0.002396507 2 6 -0.005727623 -0.000440596 -0.001007819 3 6 0.001805348 0.021470658 -0.000600314 4 6 0.001805348 -0.021470658 -0.000600314 5 6 -0.005727623 0.000440596 -0.001007819 6 6 0.003738534 0.023649281 0.002396507 7 1 -0.000177811 -0.000225976 0.000197839 8 1 -0.000223062 0.000223045 0.000003642 9 1 -0.000223062 -0.000223045 0.000003642 10 1 0.000266834 -0.001112117 -0.000355296 11 1 -0.000177811 0.000225976 0.000197839 12 1 0.000266834 0.001112117 -0.000355296 13 1 0.000015913 0.000399866 -0.000060721 14 1 0.000301867 -0.001072116 -0.000573837 15 1 0.000301867 0.001072116 -0.000573837 16 1 0.000015913 -0.000399866 -0.000060721 ------------------------------------------------------------------- Cartesian Forces: Max 0.023649281 RMS 0.006711377 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 0.58112 # 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 1.216522 1.004589 0.192136 2 6 0 -0.018004 1.388985 -0.407003 3 6 0 -1.199128 1.131192 0.182964 4 6 0 -1.199128 -1.131192 0.182964 5 6 0 -0.018004 -1.388985 -0.407003 6 6 0 1.216522 -1.004589 0.192136 7 1 0 2.121243 1.270927 -0.326612 8 1 0 -0.007565 1.572048 -1.467421 9 1 0 -0.007565 -1.572048 -1.467421 10 1 0 1.290874 -1.135894 1.259035 11 1 0 2.121243 -1.270927 -0.326612 12 1 0 1.290874 1.135894 1.259035 13 1 0 -2.125542 1.285749 -0.335861 14 1 0 -1.271748 1.056850 1.250725 15 1 0 -1.271748 -1.056850 1.250725 16 1 0 -2.125542 -1.285749 -0.335861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425055 0.000000 3 C 2.418982 1.345203 0.000000 4 C 3.224439 2.845067 2.262384 0.000000 5 C 2.759025 2.777971 2.845067 1.345203 0.000000 6 C 2.009178 2.759025 3.224439 2.418982 1.425055 7 H 1.076362 2.144010 3.362150 4.129734 3.414378 8 H 2.138814 1.076154 2.082774 3.383947 3.145205 9 H 3.300239 3.145205 3.383947 2.082774 1.076154 10 H 2.392795 3.296037 3.535211 2.712574 2.133752 11 H 2.503117 3.414378 4.129734 3.362150 2.144010 12 H 1.077517 2.133752 2.712574 3.535211 3.296037 13 H 3.395177 2.111264 1.072992 2.639891 3.406022 14 H 2.704594 2.104816 1.072807 2.435758 3.209680 15 H 3.400240 3.209680 2.435758 1.072807 2.104816 16 H 4.085807 3.406022 2.639891 1.072992 2.111264 6 7 8 9 10 6 C 0.000000 7 H 2.503117 0.000000 8 H 3.300239 2.433915 0.000000 9 H 2.138814 3.730386 3.144097 0.000000 10 H 1.077517 2.999429 4.056163 3.051186 0.000000 11 H 1.076362 2.541854 3.730386 2.433915 1.794999 12 H 2.392795 1.794999 3.051186 4.056163 2.271788 13 H 4.085807 4.246821 2.418310 3.732729 4.481065 14 H 3.400240 3.747828 3.041695 3.987177 3.372718 15 H 2.704594 4.406691 3.987177 3.041695 2.563854 16 H 3.395177 4.957001 3.732729 2.418310 3.773334 11 12 13 14 15 11 H 0.000000 12 H 2.999429 0.000000 13 H 4.957001 3.773334 0.000000 14 H 4.406691 2.563854 1.816209 0.000000 15 H 3.747828 3.372718 2.955332 2.113699 0.000000 16 H 4.246821 4.481065 2.571498 2.955332 1.816209 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5273896 3.7589825 2.3783477 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 228.7934008428 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) = -231.611642223 A.U. after 11 cycles Convg = 0.3623D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 3.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.18D-01 2.23D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.71D-03 2.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.13D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-09 9.39D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-12 4.33D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-14 3.16D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 60.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004497046 -0.031687930 0.002921668 2 6 -0.006296058 -0.000954126 -0.001581140 3 6 0.001579680 0.027697534 -0.000474406 4 6 0.001579680 -0.027697534 -0.000474406 5 6 -0.006296058 0.000954126 -0.001581140 6 6 0.004497046 0.031687930 0.002921668 7 1 -0.000209439 -0.000542495 0.000226583 8 1 -0.000217650 0.000394822 -0.000006460 9 1 -0.000217650 -0.000394822 -0.000006460 10 1 0.000340777 -0.001203094 -0.000418824 11 1 -0.000209439 0.000542495 0.000226583 12 1 0.000340777 0.001203094 -0.000418824 13 1 -0.000032625 0.000888946 -0.000030472 14 1 0.000338269 -0.001184594 -0.000636950 15 1 0.000338269 0.001184594 -0.000636950 16 1 -0.000032625 -0.000888946 -0.000030472 ------------------------------------------------------------------- Cartesian Forces: Max 0.031687930 RMS 0.008781743 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 0.87162 # 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 1.219576 0.981560 0.194007 2 6 0 -0.022286 1.388150 -0.408135 3 6 0 -1.198073 1.150996 0.182520 4 6 0 -1.198073 -1.150996 0.182520 5 6 0 -0.022286 -1.388150 -0.408135 6 6 0 1.219576 -0.981560 0.194007 7 1 0 2.119972 1.265282 -0.324995 8 1 0 -0.008965 1.575782 -1.467579 9 1 0 -0.008965 -1.575782 -1.467579 10 1 0 1.293813 -1.145345 1.257450 11 1 0 2.119972 -1.265282 -0.324995 12 1 0 1.293813 1.145345 1.257450 13 1 0 -2.126197 1.294998 -0.335997 14 1 0 -1.269287 1.047421 1.247462 15 1 0 -1.269287 -1.047421 1.247462 16 1 0 -2.126197 -1.294998 -0.335997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438788 0.000000 3 C 2.423606 1.337008 0.000000 4 C 3.223810 2.859827 2.301993 0.000000 5 C 2.742320 2.776300 2.859827 1.337008 0.000000 6 C 1.963119 2.742320 3.223810 2.423606 1.438788 7 H 1.077300 2.147389 3.358580 4.135867 3.411288 8 H 2.150181 1.076013 2.077799 3.401782 3.147616 9 H 3.287883 3.147616 3.401782 2.077799 1.076013 10 H 2.379106 3.305282 3.555018 2.713854 2.136643 11 H 2.475556 3.411288 4.135867 3.358580 2.147389 12 H 1.078539 2.136643 2.713854 3.555018 3.305282 13 H 3.401962 2.107207 1.072852 2.667051 3.410414 14 H 2.703432 2.100502 1.072334 2.443811 3.198128 15 H 3.379492 3.198128 2.443811 1.072334 2.100502 16 H 4.081399 3.410414 2.667051 1.072852 2.107207 6 7 8 9 10 6 C 0.000000 7 H 2.475556 0.000000 8 H 3.287883 2.436038 0.000000 9 H 2.150181 3.729546 3.151563 0.000000 10 H 1.078539 2.999633 4.065408 3.050948 0.000000 11 H 1.077300 2.530565 3.729546 2.436038 1.789149 12 H 2.379106 1.789149 3.050948 4.065408 2.290691 13 H 4.081399 4.246288 2.417021 3.742262 4.493419 14 H 3.379492 3.742615 3.039576 3.980082 3.373101 15 H 2.703432 4.394121 3.980082 3.039576 2.564990 16 H 3.401962 4.958338 3.742262 2.417021 3.775969 11 12 13 14 15 11 H 0.000000 12 H 2.999633 0.000000 13 H 4.958338 3.775969 0.000000 14 H 4.394121 2.564990 1.817397 0.000000 15 H 3.742615 3.373101 2.954415 2.094843 0.000000 16 H 4.246288 4.493419 2.589996 2.954415 1.817397 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5221374 3.7594063 2.3772266 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 228.7758130393 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) = -231.617202817 A.U. after 11 cycles Convg = 0.3458D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D+01 3.19D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.67D-01 2.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.31D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-07 1.27D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-09 9.68D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-12 4.77D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 3.22D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 59.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004487182 -0.036509681 0.003066076 2 6 -0.005640398 -0.001581838 -0.002055202 3 6 0.000926244 0.030991521 -0.000102940 4 6 0.000926244 -0.030991521 -0.000102940 5 6 -0.005640398 0.001581838 -0.002055202 6 6 0.004487182 0.036509681 0.003066076 7 1 -0.000229817 -0.000960196 0.000214272 8 1 -0.000133153 0.000555753 -0.000008302 9 1 -0.000133153 -0.000555753 -0.000008302 10 1 0.000364143 -0.001003202 -0.000497772 11 1 -0.000229817 0.000960196 0.000214272 12 1 0.000364143 0.001003202 -0.000497772 13 1 -0.000074481 0.001518138 0.000036805 14 1 0.000300280 -0.001040926 -0.000652936 15 1 0.000300280 0.001040926 -0.000652936 16 1 -0.000074481 -0.001518138 0.000036805 ------------------------------------------------------------------- Cartesian Forces: Max 0.036509681 RMS 0.009935251 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 1.16212 # 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 1.222193 0.958226 0.195743 2 6 0 -0.025558 1.386979 -0.409429 3 6 0 -1.197585 1.170599 0.182407 4 6 0 -1.197585 -1.170599 0.182407 5 6 0 -0.025558 -1.386979 -0.409429 6 6 0 1.222193 -0.958226 0.195743 7 1 0 2.118607 1.256876 -0.323678 8 1 0 -0.009459 1.580299 -1.467679 9 1 0 -0.009459 -1.580299 -1.467679 10 1 0 1.296546 -1.151880 1.255142 11 1 0 2.118607 -1.256876 -0.323678 12 1 0 1.296546 1.151880 1.255142 13 1 0 -2.126922 1.308407 -0.335504 14 1 0 -1.267464 1.040433 1.244146 15 1 0 -1.267464 -1.040433 1.244146 16 1 0 -2.126922 -1.308407 -0.335504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451532 0.000000 3 C 2.429117 1.330692 0.000000 4 C 3.222949 2.874913 2.341198 0.000000 5 C 2.724537 2.773957 2.874913 1.330692 0.000000 6 C 1.916452 2.724537 3.222949 2.429117 1.451532 7 H 1.078216 2.149819 3.355697 4.140760 3.405109 8 H 2.161230 1.075883 2.074195 3.420800 3.150379 9 H 3.275370 3.150379 3.420800 2.074195 1.075883 10 H 2.362288 3.311278 3.572864 2.715106 2.138698 11 H 2.445411 3.405109 4.140760 3.355697 2.149819 12 H 1.079517 2.138698 2.715106 3.572864 3.311278 13 H 3.409021 2.104132 1.072796 2.697660 3.418524 14 H 2.702647 2.096840 1.071967 2.453738 3.188882 15 H 3.360384 3.188882 2.453738 1.071967 2.096840 16 H 4.078778 3.418524 2.697660 1.072796 2.104132 6 7 8 9 10 6 C 0.000000 7 H 2.445411 0.000000 8 H 3.275370 2.437623 0.000000 9 H 2.161230 3.726522 3.160598 0.000000 10 H 1.079517 2.995090 4.072371 3.050073 0.000000 11 H 1.078216 2.513753 3.726522 2.437623 1.783110 12 H 2.362288 1.783110 3.050073 4.072371 2.303761 13 H 4.078778 4.245859 2.416485 3.756341 4.505919 14 H 3.360384 3.737700 3.037767 3.975526 3.373501 15 H 2.702647 4.381915 3.975526 3.037767 2.566455 16 H 3.409021 4.960377 3.756341 2.416485 3.778199 11 12 13 14 15 11 H 0.000000 12 H 2.995090 0.000000 13 H 4.960377 3.778199 0.000000 14 H 4.381915 2.566455 1.818178 0.000000 15 H 3.737700 3.373501 2.958210 2.080865 0.000000 16 H 4.245859 4.505919 2.616814 2.958210 1.818178 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5165140 3.7596035 2.3759248 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 228.7647417531 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) = -231.623229949 A.U. after 11 cycles Convg = 0.2991D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D+01 2.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-01 1.97D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-03 2.08D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.97D-05 1.52D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-07 1.36D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-09 8.60D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-12 4.96D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-14 2.96D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 58.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003894639 -0.038429372 0.002889701 2 6 -0.004382644 -0.002244096 -0.002307002 3 6 0.000256596 0.032139617 0.000305558 4 6 0.000256596 -0.032139617 0.000305558 5 6 -0.004382644 0.002244096 -0.002307002 6 6 0.003894639 0.038429372 0.002889701 7 1 -0.000235009 -0.001378567 0.000172948 8 1 0.000000046 0.000676369 0.000003337 9 1 0.000000046 -0.000676369 0.000003337 10 1 0.000353628 -0.000635994 -0.000555634 11 1 -0.000235009 0.001378567 0.000172948 12 1 0.000353628 0.000635994 -0.000555634 13 1 -0.000094934 0.002188783 0.000118884 14 1 0.000207677 -0.000748552 -0.000627793 15 1 0.000207677 0.000748552 -0.000627793 16 1 -0.000094934 -0.002188783 0.000118884 ------------------------------------------------------------------- Cartesian Forces: Max 0.038429372 RMS 0.010352351 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 1.45261 # 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 1.224290 0.934893 0.197292 2 6 0 -0.027905 1.385440 -0.410797 3 6 0 -1.197501 1.190085 0.182563 4 6 0 -1.197501 -1.190085 0.182563 5 6 0 -0.027905 -1.385440 -0.410797 6 6 0 1.224290 -0.934893 0.197292 7 1 0 2.117187 1.245839 -0.322716 8 1 0 -0.008928 1.585447 -1.467647 9 1 0 -0.008928 -1.585447 -1.467647 10 1 0 1.299061 -1.155393 1.252303 11 1 0 2.117187 -1.245839 -0.322716 12 1 0 1.299061 1.155393 1.252303 13 1 0 -2.127607 1.326330 -0.334404 14 1 0 -1.266429 1.035964 1.240890 15 1 0 -1.266429 -1.035964 1.240890 16 1 0 -2.127607 -1.326330 -0.334404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463132 0.000000 3 C 2.435243 1.325970 0.000000 4 C 3.221928 2.890218 2.380169 0.000000 5 C 2.705866 2.770880 2.890218 1.325970 0.000000 6 C 1.869787 2.705866 3.221928 2.435243 1.463132 7 H 1.079056 2.151433 3.353441 4.144416 3.395999 8 H 2.171651 1.075776 2.071765 3.440854 3.153325 9 H 3.262662 3.153325 3.440854 2.071765 1.075776 10 H 2.342635 3.313996 3.588653 2.716315 2.140014 11 H 2.413145 3.395999 4.144416 3.353441 2.151433 12 H 1.080397 2.140014 2.716315 3.588653 3.313996 13 H 3.416304 2.101923 1.072807 2.732160 3.430493 14 H 2.702405 2.093836 1.071709 2.465786 3.182014 15 H 3.343211 3.182014 2.465786 1.071709 2.093836 16 H 4.078118 3.430493 2.732160 1.072807 2.101923 6 7 8 9 10 6 C 0.000000 7 H 2.413145 0.000000 8 H 3.262662 2.438558 0.000000 9 H 2.171651 3.721211 3.170893 0.000000 10 H 1.080397 2.985956 4.076906 3.048591 0.000000 11 H 1.079056 2.491679 3.721211 2.438558 1.777131 12 H 2.342635 1.777131 3.048591 4.076906 2.310787 13 H 4.078118 4.245573 2.416647 3.775114 4.518699 14 H 3.343211 3.733332 3.036349 3.973573 3.374006 15 H 2.702405 4.370394 3.973573 3.036349 2.568293 16 H 3.416304 4.963312 3.775114 2.416647 3.780067 11 12 13 14 15 11 H 0.000000 12 H 2.985956 0.000000 13 H 4.963312 3.780067 0.000000 14 H 4.370394 2.568293 1.818651 0.000000 15 H 3.733332 3.374006 2.967089 2.071928 0.000000 16 H 4.245573 4.518699 2.652661 2.967089 1.818651 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5111866 3.7590803 2.3744022 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 228.7650262773 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) = -231.629367010 A.U. after 11 cycles Convg = 0.2416D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D+01 2.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.89D-01 1.86D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-03 2.14D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.99D-05 1.55D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-07 1.37D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-09 8.32D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-12 4.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-14 2.75D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 57.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002965928 -0.037921057 0.002499559 2 6 -0.003012822 -0.002848861 -0.002321050 3 6 -0.000197288 0.031893724 0.000632500 4 6 -0.000197288 -0.031893724 0.000632500 5 6 -0.003012822 0.002848861 -0.002321050 6 6 0.002965928 0.037921057 0.002499559 7 1 -0.000231284 -0.001700303 0.000117540 8 1 0.000148977 0.000747010 0.000028080 9 1 0.000148977 -0.000747010 0.000028080 10 1 0.000323075 -0.000230503 -0.000576505 11 1 -0.000231284 0.001700303 0.000117540 12 1 0.000323075 0.000230503 -0.000576505 13 1 -0.000081171 0.002813375 0.000196407 14 1 0.000084584 -0.000403017 -0.000576532 15 1 0.000084584 0.000403017 -0.000576532 16 1 -0.000081171 -0.002813375 0.000196407 ------------------------------------------------------------------- Cartesian Forces: Max 0.037921057 RMS 0.010217981 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 1.74311 # 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 1.225814 0.911918 0.198616 2 6 0 -0.029459 1.383528 -0.412160 3 6 0 -1.197645 1.209620 0.182925 4 6 0 -1.197645 -1.209620 0.182925 5 6 0 -0.029459 -1.383528 -0.412160 6 6 0 1.225814 -0.911918 0.198616 7 1 0 2.115700 1.232657 -0.322131 8 1 0 -0.007327 1.591083 -1.467408 9 1 0 -0.007327 -1.591083 -1.467408 10 1 0 1.301350 -1.156105 1.249121 11 1 0 2.115700 -1.232657 -0.322131 12 1 0 1.301350 1.156105 1.249121 13 1 0 -2.128067 1.348996 -0.332764 14 1 0 -1.266293 1.033977 1.237754 15 1 0 -1.266293 -1.033977 1.237754 16 1 0 -2.128067 -1.348996 -0.332764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473491 0.000000 3 C 2.441725 1.322507 0.000000 4 C 3.220919 2.905719 2.419241 0.000000 5 C 2.686602 2.767056 2.905719 1.322507 0.000000 6 C 1.823835 2.686602 3.220919 2.441725 1.473491 7 H 1.079791 2.152342 3.351695 4.147053 3.384411 8 H 2.181178 1.075695 2.070258 3.461849 3.156319 9 H 3.249813 3.156319 3.461849 2.070258 1.075695 10 H 2.320772 3.313705 3.602555 2.717464 2.140707 11 H 2.379554 3.384411 4.147053 3.351695 2.152342 12 H 1.081153 2.140707 2.717464 3.602555 3.313705 13 H 3.423729 2.100393 1.072868 2.770945 3.446323 14 H 2.702832 2.091449 1.071555 2.480142 3.177468 15 H 3.328199 3.177468 2.480142 1.071555 2.091449 16 H 4.079536 3.446323 2.770945 1.072868 2.100393 6 7 8 9 10 6 C 0.000000 7 H 2.379554 0.000000 8 H 3.249813 2.438723 0.000000 9 H 2.181178 3.713813 3.182166 0.000000 10 H 1.081153 2.972908 4.079119 3.046534 0.000000 11 H 1.079791 2.465314 3.713813 2.438723 1.771400 12 H 2.320772 1.771400 3.046534 4.079119 2.312210 13 H 4.079536 4.245375 2.417347 3.798555 4.531974 14 H 3.328199 3.729690 3.035337 3.974146 3.374815 15 H 2.702832 4.359902 3.974146 3.035337 2.570570 16 H 3.423729 4.967354 3.798555 2.417347 3.781596 11 12 13 14 15 11 H 0.000000 12 H 2.972908 0.000000 13 H 4.967354 3.781596 0.000000 14 H 4.359902 2.570570 1.818907 0.000000 15 H 3.729690 3.374815 2.981231 2.067953 0.000000 16 H 4.245375 4.531974 2.697991 2.981231 1.818907 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5067971 3.7570556 2.3724961 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 228.7779713314 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) = -231.635352094 A.U. after 11 cycles Convg = 0.1998D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D+01 2.63D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.61D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.66D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.62D-05 1.47D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-07 1.30D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-09 7.48D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.22D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-14 2.53D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001913407 -0.035423114 0.001999697 2 6 -0.001801308 -0.003303359 -0.002146380 3 6 -0.000376455 0.030807424 0.000842548 4 6 -0.000376455 -0.030807424 0.000842548 5 6 -0.001801308 0.003303359 -0.002146380 6 6 0.001913407 0.035423114 0.001999697 7 1 -0.000227310 -0.001861032 0.000060269 8 1 0.000286906 0.000769777 0.000061112 9 1 0.000286906 -0.000769777 0.000061111 10 1 0.000279999 0.000116635 -0.000560704 11 1 -0.000227310 0.001861032 0.000060269 12 1 0.000279999 -0.000116634 -0.000560704 13 1 -0.000027735 0.003330807 0.000257218 14 1 -0.000047504 -0.000065829 -0.000513760 15 1 -0.000047504 0.000065829 -0.000513760 16 1 -0.000027735 -0.003330807 0.000257218 ------------------------------------------------------------------- Cartesian Forces: Max 0.035423114 RMS 0.009676443 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 2.03361 # 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 1.226742 0.889718 0.199698 2 6 0 -0.030364 1.381269 -0.413459 3 6 0 -1.197857 1.229467 0.183441 4 6 0 -1.197857 -1.229467 0.183441 5 6 0 -0.030364 -1.381269 -0.413459 6 6 0 1.226742 -0.889718 0.199698 7 1 0 2.114086 1.218078 -0.321923 8 1 0 -0.004665 1.597097 -1.466905 9 1 0 -0.004665 -1.597097 -1.466905 10 1 0 1.303390 -1.154494 1.245762 11 1 0 2.114086 -1.218078 -0.321923 12 1 0 1.303390 1.154494 1.245762 13 1 0 -2.128063 1.376616 -0.330670 14 1 0 -1.267140 1.034411 1.234750 15 1 0 -1.267140 -1.034411 1.234750 16 1 0 -2.128063 -1.376616 -0.330670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482531 0.000000 3 C 2.448341 1.319991 0.000000 4 C 3.220231 2.921520 2.458934 0.000000 5 C 2.667145 2.762539 2.921520 1.319991 0.000000 6 C 1.779436 2.667145 3.220231 2.448341 1.482531 7 H 1.080411 2.152597 3.350297 4.149077 3.371002 8 H 2.189592 1.075635 2.069421 3.483793 3.159284 9 H 3.237001 3.159284 3.483793 2.069421 1.075635 10 H 2.297592 3.310893 3.614973 2.718526 2.140873 11 H 2.345693 3.371002 4.149077 3.350297 2.152597 12 H 1.081772 2.140873 2.718526 3.614973 3.310893 13 H 3.431192 2.099338 1.072961 2.814474 3.465996 14 H 2.704018 2.089622 1.071493 2.497036 3.175172 15 H 3.315577 3.175172 2.497036 1.071493 2.089622 16 H 4.083170 3.465996 2.814474 1.072961 2.099338 6 7 8 9 10 6 C 0.000000 7 H 2.345693 0.000000 8 H 3.237001 2.437980 0.000000 9 H 2.189592 3.704767 3.194194 0.000000 10 H 1.081772 2.957020 4.079316 3.043922 0.000000 11 H 1.080411 2.436156 3.704767 2.437980 1.766043 12 H 2.297592 1.766043 3.043922 4.079316 2.308989 13 H 4.083170 4.245120 2.418359 3.826594 4.546045 14 H 3.315577 3.726883 3.034699 3.977136 3.376247 15 H 2.704018 4.350819 3.977136 3.034699 2.573356 16 H 3.431192 4.972761 3.826594 2.418359 3.782769 11 12 13 14 15 11 H 0.000000 12 H 2.957020 0.000000 13 H 4.972761 3.782769 0.000000 14 H 4.350819 2.573356 1.819020 0.000000 15 H 3.726883 3.376247 3.000796 2.068821 0.000000 16 H 4.245120 4.546045 2.753233 3.000796 1.819020 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5039032 3.7523981 2.3698871 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 228.7990445523 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) = -231.640988119 A.U. after 11 cycles Convg = 0.1919D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D+01 2.58D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.60D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.11D-05 1.43D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-07 1.33D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-09 7.86D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-12 4.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-14 2.67D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000894448 -0.031310127 0.001473451 2 6 -0.000858750 -0.003522223 -0.001855853 3 6 -0.000321803 0.029232452 0.000945337 4 6 -0.000321803 -0.029232452 0.000945337 5 6 -0.000858750 0.003522223 -0.001855853 6 6 0.000894448 0.031310127 0.001473451 7 1 -0.000227514 -0.001836593 0.000009114 8 1 0.000395528 0.000751820 0.000095257 9 1 0.000395528 -0.000751820 0.000095257 10 1 0.000227121 0.000350465 -0.000514877 11 1 -0.000227514 0.001836593 0.000009114 12 1 0.000227121 -0.000350464 -0.000514877 13 1 0.000063092 0.003703656 0.000296390 14 1 -0.000172122 0.000233311 -0.000448819 15 1 -0.000172122 -0.000233311 -0.000448819 16 1 0.000063092 -0.003703656 0.000296390 ------------------------------------------------------------------- Cartesian Forces: Max 0.031310127 RMS 0.008836727 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 2.32409 # 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 1.227069 0.868824 0.200528 2 6 0 -0.030749 1.378741 -0.414663 3 6 0 -1.198003 1.249973 0.184081 4 6 0 -1.198003 -1.249973 0.184081 5 6 0 -0.030749 -1.378741 -0.414663 6 6 0 1.227069 -0.868824 0.200528 7 1 0 2.112263 1.203036 -0.322078 8 1 0 -0.000995 1.603407 -1.466108 9 1 0 -0.000995 -1.603407 -1.466108 10 1 0 1.305120 -1.151217 1.242370 11 1 0 2.112263 -1.203036 -0.322078 12 1 0 1.305120 1.151217 1.242370 13 1 0 -2.127305 1.409458 -0.328216 14 1 0 -1.269042 1.037289 1.231868 15 1 0 -1.269042 -1.037289 1.231868 16 1 0 -2.127305 -1.409458 -0.328216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490162 0.000000 3 C 2.454898 1.318165 0.000000 4 C 3.220334 2.937876 2.499946 0.000000 5 C 2.648040 2.757482 2.937876 1.318165 0.000000 6 C 1.737649 2.648040 3.220334 2.454898 1.490162 7 H 1.080917 2.152195 3.349069 4.151061 3.356582 8 H 2.196686 1.075591 2.069026 3.506812 3.162219 9 H 3.224554 3.162219 3.506812 2.069026 1.075591 10 H 2.274224 3.306205 3.626474 2.719439 2.140577 11 H 2.312853 3.356582 4.151061 3.349069 2.152195 12 H 1.082253 2.140577 2.719439 3.626474 3.306205 13 H 3.438558 2.098562 1.073072 2.863323 3.489566 14 H 2.706033 2.088306 1.071512 2.516837 3.175158 15 H 3.305677 3.175158 2.516837 1.071512 2.088306 16 H 4.089250 3.489566 2.863323 1.073072 2.098562 6 7 8 9 10 6 C 0.000000 7 H 2.312853 0.000000 8 H 3.224554 2.436177 0.000000 9 H 2.196686 3.694697 3.206815 0.000000 10 H 1.082253 2.939640 4.077958 3.040766 0.000000 11 H 1.080917 2.406072 3.694697 2.436177 1.761153 12 H 2.274224 1.761153 3.040766 4.077958 2.302435 13 H 4.089250 4.244594 2.419423 3.859190 4.561286 14 H 3.305677 3.724975 3.034387 3.982498 3.378754 15 H 2.706033 4.343619 3.982498 3.034387 2.576703 16 H 3.438558 4.979869 3.859190 2.419423 3.783512 11 12 13 14 15 11 H 0.000000 12 H 2.939640 0.000000 13 H 4.979869 3.783512 0.000000 14 H 4.343619 2.576703 1.819062 0.000000 15 H 3.724975 3.378754 3.026061 2.074578 0.000000 16 H 4.244594 4.561286 2.818915 3.026061 1.819062 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5029628 3.7435533 2.3660689 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 228.8158930933 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) = -231.646128022 A.U. after 11 cycles Convg = 0.1993D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.53D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-01 1.62D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.52D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.60D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-07 1.28D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-09 7.42D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-12 4.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-14 2.58D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018794 -0.025962631 0.000982700 2 6 -0.000211809 -0.003431702 -0.001521511 3 6 -0.000112237 0.027369226 0.000964406 4 6 -0.000112237 -0.027369226 0.000964406 5 6 -0.000211809 0.003431702 -0.001521511 6 6 0.000018794 0.025962631 0.000982700 7 1 -0.000229934 -0.001639806 -0.000031052 8 1 0.000463606 0.000701576 0.000122722 9 1 0.000463606 -0.000701576 0.000122722 10 1 0.000165580 0.000453316 -0.000446098 11 1 -0.000229934 0.001639807 -0.000031052 12 1 0.000165580 -0.000453316 -0.000446098 13 1 0.000182951 0.003909421 0.000314425 14 1 -0.000276951 0.000486032 -0.000385591 15 1 -0.000276951 -0.000486032 -0.000385592 16 1 0.000182951 -0.003909421 0.000314425 ------------------------------------------------------------------- Cartesian Forces: Max 0.027369226 RMS 0.007796774 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 = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 2.61454 # 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 1.226809 0.849936 0.201112 2 6 0 -0.030742 1.376102 -0.415762 3 6 0 -1.197969 1.271536 0.184827 4 6 0 -1.197969 -1.271536 0.184827 5 6 0 -0.030742 -1.376102 -0.415762 6 6 0 1.226809 -0.849936 0.201112 7 1 0 2.110158 1.188609 -0.322563 8 1 0 0.003574 1.609943 -1.465032 9 1 0 0.003574 -1.609943 -1.465032 10 1 0 1.306429 -1.147054 1.239090 11 1 0 2.110158 -1.188609 -0.322563 12 1 0 1.306429 1.147054 1.239090 13 1 0 -2.125465 1.447765 -0.325500 14 1 0 -1.272051 1.042795 1.229106 15 1 0 -1.272051 -1.042795 1.229106 16 1 0 -2.125465 -1.447765 -0.325500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496268 0.000000 3 C 2.461211 1.316837 0.000000 4 C 3.221872 2.955185 2.543073 0.000000 5 C 2.630060 2.752204 2.955185 1.316837 0.000000 6 C 1.699872 2.630060 3.221872 2.461211 1.496268 7 H 1.081314 2.151114 3.347839 4.153729 3.342137 8 H 2.202261 1.075559 2.068879 3.531100 3.165219 9 H 3.212997 3.165219 3.531100 2.068879 1.075559 10 H 2.252046 3.300437 3.637728 2.720106 2.139866 11 H 2.282588 3.342137 4.153729 3.347839 2.151114 12 H 1.082598 2.139866 2.720106 3.637728 3.300437 13 H 3.445644 2.097891 1.073191 2.918096 3.517135 14 H 2.708924 2.087470 1.071601 2.540106 3.177657 15 H 3.299016 3.177657 2.540106 1.071601 2.087470 16 H 4.098109 3.517135 2.918096 1.073191 2.097891 6 7 8 9 10 6 C 0.000000 7 H 2.282588 0.000000 8 H 3.212997 2.433199 0.000000 9 H 2.202261 3.684403 3.219886 0.000000 10 H 1.082598 2.922339 4.075629 3.037100 0.000000 11 H 1.081314 2.377218 3.684403 2.433199 1.756835 12 H 2.252046 1.756835 3.037100 4.075629 2.294109 13 H 4.098109 4.243545 2.420257 3.896270 4.578093 14 H 3.299016 3.724014 3.034346 3.990316 3.382913 15 H 2.708924 4.338915 3.990316 3.034346 2.580606 16 H 3.445644 4.989087 3.896270 2.420257 3.783685 11 12 13 14 15 11 H 0.000000 12 H 2.922339 0.000000 13 H 4.989087 3.783685 0.000000 14 H 4.338915 2.580606 1.819098 0.000000 15 H 3.724014 3.382913 3.057451 2.085590 0.000000 16 H 4.243545 4.578093 2.895531 3.057451 1.819098 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5043251 3.7285213 2.3603353 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 228.8066540521 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) = -231.650678062 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 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D+01 2.50D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-01 1.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.40D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.13D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-07 1.23D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-09 7.00D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-14 2.52D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000641226 -0.019891470 0.000572599 2 6 0.000151390 -0.002979559 -0.001203856 3 6 0.000168231 0.025324095 0.000921761 4 6 0.000168231 -0.025324095 0.000921761 5 6 0.000151390 0.002979559 -0.001203856 6 6 -0.000641226 0.019891470 0.000572599 7 1 -0.000227902 -0.001315902 -0.000056662 8 1 0.000485373 0.000627757 0.000136164 9 1 0.000485373 -0.000627757 0.000136164 10 1 0.000097968 0.000437968 -0.000361010 11 1 -0.000227902 0.001315902 -0.000056662 12 1 0.000097968 -0.000437968 -0.000361010 13 1 0.000317975 0.003934169 0.000315053 14 1 -0.000351809 0.000694493 -0.000324050 15 1 -0.000351809 -0.000694493 -0.000324050 16 1 0.000317975 -0.003934169 0.000315053 ------------------------------------------------------------------- Cartesian Forces: Max 0.025324095 RMS 0.006671154 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 = 0.29036 NET REACTION COORDINATE UP TO THIS POINT = 2.90490 # 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 1.226001 0.833909 0.201466 2 6 0 -0.030473 1.373649 -0.416772 3 6 0 -1.197660 1.294485 0.185667 4 6 0 -1.197660 -1.294485 0.185667 5 6 0 -0.030473 -1.373649 -0.416772 6 6 0 1.226001 -0.833909 0.201466 7 1 0 2.107770 1.175949 -0.323303 8 1 0 0.008824 1.616603 -1.463768 9 1 0 0.008824 -1.616603 -1.463768 10 1 0 1.307161 -1.142853 1.236098 11 1 0 2.107770 -1.175949 -0.323303 12 1 0 1.307161 1.142853 1.236098 13 1 0 -2.122229 1.491431 -0.322637 14 1 0 -1.276143 1.051282 1.226507 15 1 0 -1.276143 -1.051282 1.226507 16 1 0 -2.122229 -1.491431 -0.322637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500754 0.000000 3 C 2.467086 1.315875 0.000000 4 C 3.225592 2.973919 2.588969 0.000000 5 C 2.614241 2.747298 2.973919 1.315875 0.000000 6 C 1.667818 2.614241 3.225592 2.467086 1.500754 7 H 1.081614 2.149396 3.346486 4.157879 3.328854 8 H 2.206158 1.075533 2.068817 3.556779 3.168494 9 H 3.203051 3.168494 3.556779 2.068817 1.075533 10 H 2.232630 3.294544 3.649404 2.720391 2.138810 11 H 2.256641 3.328854 4.157879 3.346486 2.149396 12 H 1.082818 2.138810 2.720391 3.649404 3.294544 13 H 3.452197 2.097184 1.073308 2.979015 3.548661 14 H 2.712689 2.087098 1.071753 2.567514 3.183135 15 H 3.296268 3.183135 2.567514 1.071753 2.087098 16 H 4.110053 3.548661 2.979015 1.073308 2.097184 6 7 8 9 10 6 C 0.000000 7 H 2.256641 0.000000 8 H 3.203051 2.429076 0.000000 9 H 2.206158 3.674858 3.233207 0.000000 10 H 1.082818 2.906810 4.073027 3.033050 0.000000 11 H 1.081614 2.351898 3.674858 2.429076 1.753226 12 H 2.232630 1.753226 3.033050 4.073027 2.285705 13 H 4.110053 4.241747 2.420586 3.937442 4.596719 14 H 3.296268 3.724019 3.034519 4.000792 3.389363 15 H 2.712689 4.337434 4.000792 3.034519 2.584944 16 H 3.452197 5.000781 3.937442 2.420586 3.783105 11 12 13 14 15 11 H 0.000000 12 H 2.906810 0.000000 13 H 5.000781 3.783105 0.000000 14 H 4.337434 2.584944 1.819187 0.000000 15 H 3.724019 3.389363 3.095336 2.102564 0.000000 16 H 4.241747 4.596719 2.982863 3.095336 1.819187 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5081696 3.7051143 2.3518605 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 228.7406066066 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) = -231.654612625 A.U. after 11 cycles Convg = 0.2250D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.47D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.94D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-07 1.17D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-09 6.59D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-12 3.86D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-14 2.46D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001051816 -0.013843267 0.000273507 2 6 0.000269965 -0.002166091 -0.000946308 3 6 0.000445398 0.023161895 0.000835232 4 6 0.000445398 -0.023161895 0.000835232 5 6 0.000269965 0.002166091 -0.000946308 6 6 -0.001051816 0.013843267 0.000273507 7 1 -0.000214388 -0.000937756 -0.000064733 8 1 0.000461293 0.000540209 0.000130069 9 1 0.000461293 -0.000540209 0.000130069 10 1 0.000030164 0.000342506 -0.000268333 11 1 -0.000214388 0.000937756 -0.000064733 12 1 0.000030164 -0.000342506 -0.000268333 13 1 0.000447151 0.003775236 0.000302839 14 1 -0.000387766 0.000862487 -0.000262272 15 1 -0.000387766 -0.000862487 -0.000262272 16 1 0.000447151 -0.003775236 0.000302839 ------------------------------------------------------------------- Cartesian Forces: Max 0.023161895 RMS 0.005601322 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 = 0.29023 NET REACTION COORDINATE UP TO THIS POINT = 3.19514 # 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 1.224733 0.821482 0.201633 2 6 0 -0.030086 1.371834 -0.417727 3 6 0 -1.197016 1.318873 0.186585 4 6 0 -1.197016 -1.318873 0.186585 5 6 0 -0.030086 -1.371834 -0.417727 6 6 0 1.224733 -0.821482 0.201633 7 1 0 2.105204 1.166019 -0.324133 8 1 0 0.014383 1.623220 -1.462502 9 1 0 0.014383 -1.623220 -1.462502 10 1 0 1.307156 -1.139366 1.233578 11 1 0 2.105204 -1.166019 -0.324133 12 1 0 1.307156 1.139366 1.233578 13 1 0 -2.117429 1.539433 -0.319766 14 1 0 -1.281100 1.063135 1.224189 15 1 0 -1.281100 -1.063135 1.224189 16 1 0 -2.117429 -1.539433 -0.319766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503683 0.000000 3 C 2.472345 1.315189 0.000000 4 C 3.232060 2.994465 2.637746 0.000000 5 C 2.601694 2.743667 2.994465 1.315189 0.000000 6 C 1.642964 2.601694 3.232060 2.472345 1.503683 7 H 1.081835 2.147227 3.344975 4.164154 3.317970 8 H 2.208410 1.075512 2.068720 3.583697 3.172362 9 H 3.195443 3.172362 3.583697 2.068720 1.075512 10 H 2.217347 3.289551 3.661968 2.720165 2.137538 11 H 2.236475 3.317970 4.164154 3.344975 2.147227 12 H 1.082938 2.137538 2.720165 3.661968 3.289551 13 H 3.457941 2.096350 1.073405 3.045237 3.583583 14 H 2.717208 2.087156 1.071958 2.599549 3.192177 15 H 3.297969 3.192177 2.599549 1.071958 2.087156 16 H 4.125023 3.583583 3.045237 1.073405 2.096350 6 7 8 9 10 6 C 0.000000 7 H 2.236475 0.000000 8 H 3.195443 2.424139 0.000000 9 H 2.208410 3.667052 3.246440 0.000000 10 H 1.082938 2.894502 4.070871 3.028898 0.000000 11 H 1.081835 2.332038 3.667052 2.424139 1.750444 12 H 2.217347 1.750444 3.028898 4.070871 2.278731 13 H 4.125023 4.239114 2.420224 3.981563 4.616993 14 H 3.297969 3.724909 3.034844 4.014111 3.398554 15 H 2.717208 4.339757 4.014111 3.034844 2.589396 16 H 3.457941 5.014990 3.981563 2.420224 3.781628 11 12 13 14 15 11 H 0.000000 12 H 2.894502 0.000000 13 H 5.014990 3.781628 0.000000 14 H 4.339757 2.589396 1.819368 0.000000 15 H 3.724909 3.398554 3.139523 2.126270 0.000000 16 H 4.239114 4.616993 3.078866 3.139523 1.819368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5143865 3.6718153 2.3399975 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 228.5865223713 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) = -231.657979970 A.U. after 10 cycles Convg = 0.9801D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.07D-03 2.12D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-07 1.11D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-09 6.77D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.47D-12 3.68D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 2.41D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001234085 -0.008697880 0.000094341 2 6 0.000218801 -0.001094942 -0.000767861 3 6 0.000668541 0.020949054 0.000723654 4 6 0.000668541 -0.020949054 0.000723654 5 6 0.000218801 0.001094942 -0.000767861 6 6 -0.001234085 0.008697880 0.000094341 7 1 -0.000187632 -0.000590305 -0.000054606 8 1 0.000401392 0.000450494 0.000103801 9 1 0.000401392 -0.000450494 0.000103800 10 1 -0.000029443 0.000221279 -0.000180829 11 1 -0.000187632 0.000590305 -0.000054606 12 1 -0.000029443 -0.000221279 -0.000180829 13 1 0.000542286 0.003455862 0.000280538 14 1 -0.000379862 0.000989510 -0.000199037 15 1 -0.000379862 -0.000989510 -0.000199037 16 1 0.000542286 -0.003455862 0.000280538 ------------------------------------------------------------------- Cartesian Forces: Max 0.020949054 RMS 0.004713357 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 = 0.29016 NET REACTION COORDINATE UP TO THIS POINT = 3.48529 # 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 1.223124 0.812763 0.201677 2 6 0 -0.029717 1.371143 -0.418677 3 6 0 -1.196021 1.344398 0.187550 4 6 0 -1.196021 -1.344398 0.187550 5 6 0 -0.029717 -1.371143 -0.418677 6 6 0 1.223124 -0.812763 0.201677 7 1 0 2.102653 1.159120 -0.324809 8 1 0 0.019790 1.629591 -1.461486 9 1 0 0.019790 -1.629591 -1.461486 10 1 0 1.306337 -1.136965 1.231650 11 1 0 2.102653 -1.159120 -0.324809 12 1 0 1.306337 1.136965 1.231650 13 1 0 -2.111203 1.589697 -0.317024 14 1 0 -1.286446 1.078518 1.222321 15 1 0 -1.286446 -1.078518 1.222321 16 1 0 -2.111203 -1.589697 -0.317024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505402 0.000000 3 C 2.476913 1.314721 0.000000 4 C 3.241266 3.016942 2.688796 0.000000 5 C 2.593048 2.742287 3.016942 1.314721 0.000000 6 C 1.625526 2.593048 3.241266 2.476913 1.505402 7 H 1.081999 2.144940 3.343365 4.172693 3.310294 8 H 2.209373 1.075499 2.068539 3.611389 3.177154 9 H 3.190488 3.177154 3.611389 2.068539 1.075499 10 H 2.206628 3.286217 3.675473 2.719369 2.136225 11 H 2.222405 3.310294 4.172693 3.343365 2.144940 12 H 1.082994 2.136225 2.719369 3.675473 3.286217 13 H 3.462717 2.095396 1.073464 3.114654 3.620703 14 H 2.722183 2.087551 1.072203 2.636181 3.205165 15 H 3.304028 3.205165 2.636181 1.072203 2.087551 16 H 4.142294 3.620703 3.114654 1.073464 2.095396 6 7 8 9 10 6 C 0.000000 7 H 2.222405 0.000000 8 H 3.190488 2.419027 0.000000 9 H 2.209373 3.661592 3.259181 0.000000 10 H 1.082994 2.885947 4.069645 3.025040 0.000000 11 H 1.081999 2.318240 3.661592 2.419027 1.748478 12 H 2.206628 1.748478 3.025040 4.069645 2.273929 13 H 4.142294 4.235804 2.419198 4.026753 4.638173 14 H 3.304028 3.726406 3.035252 4.030251 3.410421 15 H 2.722183 4.345875 4.030251 3.035252 2.593458 16 H 3.462717 5.031167 4.026753 2.419198 3.779277 11 12 13 14 15 11 H 0.000000 12 H 2.885947 0.000000 13 H 5.031167 3.779277 0.000000 14 H 4.345875 2.593458 1.819646 0.000000 15 H 3.726406 3.410421 3.188915 2.157036 0.000000 16 H 4.235805 4.638173 3.179393 3.188915 1.819646 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5225645 3.6288798 2.3247020 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 228.3293687257 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) = -231.660874478 A.U. after 10 cycles Convg = 0.9193D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-01 1.55D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-03 2.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.21D-07 1.04D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.72D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-12 3.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 2.33D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001269371 -0.005035405 0.000014023 2 6 0.000099966 0.000019773 -0.000658765 3 6 0.000824946 0.018766689 0.000609513 4 6 0.000824946 -0.018766689 0.000609513 5 6 0.000099966 -0.000019773 -0.000658765 6 6 -0.001269371 0.005035405 0.000014023 7 1 -0.000153686 -0.000334926 -0.000030841 8 1 0.000325258 0.000368752 0.000064630 9 1 0.000325258 -0.000368752 0.000064630 10 1 -0.000074297 0.000122465 -0.000111002 11 1 -0.000153686 0.000334926 -0.000030841 12 1 -0.000074297 -0.000122465 -0.000111002 13 1 0.000580015 0.003035805 0.000248918 14 1 -0.000332831 0.001071259 -0.000136476 15 1 -0.000332831 -0.001071259 -0.000136476 16 1 0.000580015 -0.003035805 0.000248918 ------------------------------------------------------------------- Cartesian Forces: Max 0.018766689 RMS 0.004041240 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 = 0.29022 NET REACTION COORDINATE UP TO THIS POINT = 3.77552 # 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 1.221261 0.807074 0.201667 2 6 0 -0.029438 1.371875 -0.419665 3 6 0 -1.194693 1.370610 0.188533 4 6 0 -1.194693 -1.370610 0.188533 5 6 0 -0.029438 -1.371875 -0.419665 6 6 0 1.221261 -0.807074 0.201667 7 1 0 2.100274 1.154735 -0.325096 8 1 0 0.024711 1.635558 -1.460931 9 1 0 0.024711 -1.635558 -1.460931 10 1 0 1.304736 -1.135511 1.230305 11 1 0 2.100274 -1.154735 -0.325096 12 1 0 1.304736 1.135511 1.230305 13 1 0 -2.103966 1.639962 -0.314494 14 1 0 -1.291574 1.097268 1.221053 15 1 0 -1.291574 -1.097268 1.221053 16 1 0 -2.103966 -1.639962 -0.314494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506420 0.000000 3 C 2.480842 1.314430 0.000000 4 C 3.252585 3.041208 2.741219 0.000000 5 C 2.588073 2.743751 3.041208 1.314430 0.000000 6 C 1.614148 2.588073 3.252585 2.480842 1.506420 7 H 1.082133 2.142841 3.341740 4.183060 3.305810 8 H 2.209604 1.075499 2.068303 3.639331 3.183053 9 H 3.187854 3.183053 3.639331 2.068303 1.075499 10 H 2.199705 3.284723 3.689590 2.718034 2.135015 11 H 2.213332 3.305810 4.183060 3.341740 2.142841 12 H 1.083022 2.135015 2.718034 3.689590 3.284723 13 H 3.466592 2.094421 1.073482 3.184863 3.658673 14 H 2.727214 2.088145 1.072473 2.676921 3.222051 15 H 3.313609 3.222051 2.676921 1.072473 2.088145 16 H 4.160714 3.658673 3.184863 1.073482 2.094421 6 7 8 9 10 6 C 0.000000 7 H 2.213332 0.000000 8 H 3.187854 2.414389 0.000000 9 H 2.209604 3.658391 3.271117 0.000000 10 H 1.083022 2.880517 4.069403 3.021798 0.000000 11 H 1.082133 2.309471 3.658391 2.414389 1.747146 12 H 2.199705 1.747146 3.021798 4.069403 2.271022 13 H 4.160714 4.232162 2.417768 4.071193 4.659282 14 H 3.313609 3.728070 3.035688 4.048949 3.424356 15 H 2.727214 4.355081 4.048949 3.035688 2.596608 16 H 3.466592 5.048374 4.071193 2.417768 3.776258 11 12 13 14 15 11 H 0.000000 12 H 2.880517 0.000000 13 H 5.048374 3.776258 0.000000 14 H 4.355081 2.596608 1.820001 0.000000 15 H 3.728070 3.424356 3.241961 2.194536 0.000000 16 H 4.232162 4.659282 3.279923 3.241961 1.820001 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5322670 3.5783193 2.3065993 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 227.9793029575 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) = -231.663388864 A.U. after 10 cycles Convg = 0.8486D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 9.80D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 6.85D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-12 3.30D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-14 2.24D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001254352 -0.002812265 -0.000007437 2 6 -0.000005442 0.000953964 -0.000592564 3 6 0.000933187 0.016687162 0.000510009 4 6 0.000933187 -0.016687162 0.000510009 5 6 -0.000005442 -0.000953964 -0.000592564 6 6 -0.001254352 0.002812265 -0.000007438 7 1 -0.000121554 -0.000181438 -0.000002276 8 1 0.000252456 0.000298599 0.000024369 9 1 0.000252456 -0.000298599 0.000024369 10 1 -0.000103773 0.000064693 -0.000063098 11 1 -0.000121555 0.000181438 -0.000002276 12 1 -0.000103773 -0.000064693 -0.000063098 13 1 0.000561317 0.002590654 0.000210885 14 1 -0.000261838 0.001106594 -0.000079888 15 1 -0.000261838 -0.001106594 -0.000079888 16 1 0.000561317 -0.002590654 0.000210885 ------------------------------------------------------------------- Cartesian Forces: Max 0.016687162 RMS 0.003529202 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 = 0.29036 NET REACTION COORDINATE UP TO THIS POINT = 4.06588 # 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 1.219154 0.803429 0.201649 2 6 0 -0.029254 1.374033 -0.420721 3 6 0 -1.193045 1.397161 0.189515 4 6 0 -1.193045 -1.397161 0.189515 5 6 0 -0.029254 -1.374033 -0.420721 6 6 0 1.219154 -0.803429 0.201649 7 1 0 2.098113 1.151982 -0.324857 8 1 0 0.029034 1.641018 -1.460937 9 1 0 0.029034 -1.641018 -1.460937 10 1 0 1.302435 -1.134604 1.229446 11 1 0 2.098113 -1.151982 -0.324857 12 1 0 1.302435 1.134604 1.229446 13 1 0 -2.096169 1.688713 -0.312193 14 1 0 -1.295971 1.119029 1.220462 15 1 0 -1.295971 -1.119029 1.220462 16 1 0 -2.096169 -1.688713 -0.312193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507135 0.000000 3 C 2.484224 1.314281 0.000000 4 C 3.265188 3.066972 2.794322 0.000000 5 C 2.585964 2.748067 3.066972 1.314281 0.000000 6 C 1.606859 2.585964 3.265188 2.484224 1.507135 7 H 1.082251 2.141071 3.340122 4.194572 3.303882 8 H 2.209555 1.075513 2.068076 3.667152 3.189982 9 H 3.186833 3.189982 3.667152 2.068076 1.075513 10 H 2.195285 3.284769 3.703878 2.716213 2.133957 11 H 2.207581 3.303882 4.194572 3.340122 2.141071 12 H 1.083041 2.133957 2.716213 3.703878 3.284769 13 H 3.469745 2.093548 1.073474 3.254222 3.696530 14 H 2.731929 2.088799 1.072754 2.721150 3.242440 15 H 3.325610 3.242440 2.721150 1.072754 2.088799 16 H 4.179255 3.696530 3.254222 1.073474 2.093548 6 7 8 9 10 6 C 0.000000 7 H 2.207581 0.000000 8 H 3.186833 2.410585 0.000000 9 H 2.209555 3.656859 3.282036 0.000000 10 H 1.083041 2.877054 4.069863 3.019298 0.000000 11 H 1.082251 2.303964 3.656859 2.410585 1.746213 12 H 2.195285 1.746213 3.019298 4.069863 2.269209 13 H 4.179255 4.228504 2.416274 4.113783 4.679560 14 H 3.325610 3.729465 3.036118 4.069816 3.439573 15 H 2.731929 4.366384 4.069816 3.036118 2.598469 16 H 3.469745 5.065739 4.113783 2.416274 3.772823 11 12 13 14 15 11 H 0.000000 12 H 2.877054 0.000000 13 H 5.065739 3.772823 0.000000 14 H 4.366384 2.598469 1.820408 0.000000 15 H 3.729465 3.439573 3.297387 2.238059 0.000000 16 H 4.228504 4.679560 3.377426 3.297387 1.820408 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5433252 3.5227098 2.2866028 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 227.5622865135 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) = -231.665589882 A.U. after 10 cycles Convg = 0.7766D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-03 1.90D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-07 9.20D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.93D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 2.15D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001242205 -0.001594128 -0.000002795 2 6 -0.000070878 0.001586333 -0.000547403 3 6 0.001014662 0.014755825 0.000429975 4 6 0.001014662 -0.014755825 0.000429975 5 6 -0.000070878 -0.001586333 -0.000547403 6 6 -0.001242205 0.001594128 -0.000002795 7 1 -0.000096676 -0.000102324 0.000023452 8 1 0.000192339 0.000237056 -0.000008793 9 1 0.000192339 -0.000237056 -0.000008793 10 1 -0.000121779 0.000039538 -0.000032938 11 1 -0.000096676 0.000102324 0.000023452 12 1 -0.000121779 -0.000039538 -0.000032938 13 1 0.000508940 0.002176613 0.000172220 14 1 -0.000184403 0.001101876 -0.000033719 15 1 -0.000184403 -0.001101876 -0.000033719 16 1 0.000508940 -0.002176613 0.000172220 ------------------------------------------------------------------- Cartesian Forces: Max 0.014755825 RMS 0.003110874 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29047 NET REACTION COORDINATE UP TO THIS POINT = 4.35635 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216768 0.801024 0.201654 2 6 0 -0.029138 1.377397 -0.421864 3 6 0 -1.191068 1.423849 0.190493 4 6 0 -1.191068 -1.423849 0.190493 5 6 0 -0.029138 -1.377397 -0.421864 6 6 0 1.216768 -0.801024 0.201654 7 1 0 2.096123 1.150114 -0.324059 8 1 0 0.032780 1.645833 -1.461524 9 1 0 0.032780 -1.645833 -1.461524 10 1 0 1.299489 -1.133894 1.228967 11 1 0 2.096123 -1.150114 -0.324059 12 1 0 1.299489 1.133894 1.228967 13 1 0 -2.088124 1.735306 -0.310103 14 1 0 -1.299322 1.143419 1.220561 15 1 0 -1.299322 -1.143419 1.220561 16 1 0 -2.088124 -1.735306 -0.310103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507734 0.000000 3 C 2.487109 1.314237 0.000000 4 C 3.278393 3.093872 2.847699 0.000000 5 C 2.585841 2.754795 3.093872 1.314237 0.000000 6 C 1.602048 2.585841 3.278393 2.487109 1.507734 7 H 1.082360 2.139617 3.338461 4.206623 3.303728 8 H 2.209454 1.075539 2.067907 3.694578 3.197600 9 H 3.186706 3.197600 3.694578 2.067907 1.075539 10 H 2.192287 3.285891 3.717977 2.713923 2.133023 11 H 2.203765 3.303728 4.206623 3.338461 2.139617 12 H 1.083059 2.133023 2.713923 3.717977 3.285891 13 H 3.472331 2.092847 1.073457 3.321982 3.733743 14 H 2.736076 2.089419 1.073034 2.768325 3.265799 15 H 3.339122 3.265799 2.768325 1.073034 2.089419 16 H 4.197282 3.733743 3.321982 1.073457 2.092847 6 7 8 9 10 6 C 0.000000 7 H 2.203765 0.000000 8 H 3.186706 2.407685 0.000000 9 H 2.209454 3.656300 3.291665 0.000000 10 H 1.083059 2.874580 4.070647 3.017511 0.000000 11 H 1.082360 2.300229 3.656300 2.407685 1.745502 12 H 2.192287 1.745502 3.017511 4.070647 2.267788 13 H 4.197282 4.224993 2.414955 4.154047 4.698613 14 H 3.339122 3.730274 3.036527 4.092432 3.455436 15 H 2.736076 4.378949 4.092432 3.036527 2.598842 16 H 3.472331 5.082693 4.154047 2.414955 3.769132 11 12 13 14 15 11 H 0.000000 12 H 2.874580 0.000000 13 H 5.082693 3.769132 0.000000 14 H 4.378949 2.598842 1.820844 0.000000 15 H 3.730274 3.455436 3.354430 2.286837 0.000000 16 H 4.224993 4.698613 3.470612 3.354430 1.820844 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5558142 3.4642666 2.2655563 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 227.1059880701 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) = -231.667522861 A.U. after 10 cycles Convg = 0.7052D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-01 1.53D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.34D-05 1.04D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.93D-07 9.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-09 6.91D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-12 3.05D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-14 2.12D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001236263 -0.000947528 0.000013122 2 6 -0.000107452 0.001910195 -0.000513621 3 6 0.001077720 0.012995731 0.000366651 4 6 0.001077720 -0.012995731 0.000366651 5 6 -0.000107452 -0.001910195 -0.000513620 6 6 -0.001236263 0.000947528 0.000013122 7 1 -0.000079554 -0.000064590 0.000043118 8 1 0.000144575 0.000179134 -0.000033158 9 1 0.000144575 -0.000179134 -0.000033158 10 1 -0.000132593 0.000031161 -0.000014287 11 1 -0.000079554 0.000064590 0.000043118 12 1 -0.000132593 -0.000031161 -0.000014287 13 1 0.000446183 0.001818585 0.000137391 14 1 -0.000112616 0.001068524 0.000000783 15 1 -0.000112616 -0.001068524 0.000000783 16 1 0.000446183 -0.001818585 0.000137391 ------------------------------------------------------------------- Cartesian Forces: Max 0.012995731 RMS 0.002748487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 4.64687 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.214072 0.799351 0.201703 2 6 0 -0.029076 1.381639 -0.423112 3 6 0 -1.188747 1.450568 0.191468 4 6 0 -1.188747 -1.450568 0.191468 5 6 0 -0.029076 -1.381639 -0.423112 6 6 0 1.214072 -0.799351 0.201703 7 1 0 2.094229 1.148683 -0.322720 8 1 0 0.035975 1.649768 -1.462694 9 1 0 0.035975 -1.649768 -1.462694 10 1 0 1.295919 -1.133192 1.228791 11 1 0 2.094229 -1.148683 -0.322720 12 1 0 1.295919 1.133192 1.228791 13 1 0 -2.079987 1.779639 -0.308204 14 1 0 -1.301471 1.170134 1.221335 15 1 0 -1.301471 -1.170134 1.221335 16 1 0 -2.079987 -1.779639 -0.308204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508268 0.000000 3 C 2.489523 1.314266 0.000000 4 C 3.291774 3.121528 2.901135 0.000000 5 C 2.586992 2.763278 3.121528 1.314266 0.000000 6 C 1.598701 2.586992 3.291774 2.489523 1.508268 7 H 1.082464 2.138404 3.336683 4.218817 3.304698 8 H 2.209376 1.075572 2.067819 3.721327 3.205369 9 H 3.186897 3.205369 3.721327 2.067819 1.075572 10 H 2.190053 3.287670 3.731678 2.711149 2.132164 11 H 2.201029 3.304698 4.218817 3.336683 2.138404 12 H 1.083079 2.132164 2.711149 3.731678 3.287670 13 H 3.474449 2.092329 1.073438 3.387952 3.770029 14 H 2.739541 2.089959 1.073302 2.818051 3.291617 15 H 3.353576 3.291617 2.818051 1.073302 2.089959 16 H 4.214501 3.770029 3.387952 1.073438 2.092329 6 7 8 9 10 6 C 0.000000 7 H 2.201029 0.000000 8 H 3.186897 2.405626 0.000000 9 H 2.209376 3.656129 3.299536 0.000000 10 H 1.083079 2.872532 4.071415 3.016356 0.000000 11 H 1.082464 2.297365 3.656129 2.405626 1.744914 12 H 2.190053 1.744914 3.016356 4.071415 2.266384 13 H 4.214501 4.221658 2.413920 4.191774 4.716321 14 H 3.353576 3.730327 3.036910 4.116384 3.471570 15 H 2.739541 4.392242 4.116384 3.036910 2.597663 16 H 3.474449 5.098956 4.191774 2.413920 3.765235 11 12 13 14 15 11 H 0.000000 12 H 2.872532 0.000000 13 H 5.098956 3.765235 0.000000 14 H 4.392242 2.597663 1.821284 0.000000 15 H 3.730327 3.471570 3.412732 2.340267 0.000000 16 H 4.221658 4.716321 3.559277 3.412732 1.821284 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5698547 3.4046128 2.2441023 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 226.6323539515 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) = -231.669221822 A.U. after 10 cycles Convg = 0.5898D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.22D-01 1.52D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-03 1.85D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.17D-05 1.00D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-09 6.80D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-12 3.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 2.06D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001220602 -0.000594150 0.000036210 2 6 -0.000134400 0.001982336 -0.000487820 3 6 0.001122349 0.011415619 0.000315247 4 6 0.001122349 -0.011415619 0.000315247 5 6 -0.000134400 -0.001982336 -0.000487820 6 6 -0.001220602 0.000594150 0.000036210 7 1 -0.000068145 -0.000045889 0.000056776 8 1 0.000105255 0.000121168 -0.000050347 9 1 0.000105255 -0.000121168 -0.000050347 10 1 -0.000138741 0.000028516 -0.000002472 11 1 -0.000068145 0.000045889 0.000056776 12 1 -0.000138741 -0.000028516 -0.000002472 13 1 0.000385907 0.001519167 0.000107680 14 1 -0.000051623 0.001018669 0.000024728 15 1 -0.000051623 -0.001018669 0.000024728 16 1 0.000385907 -0.001519167 0.000107680 ------------------------------------------------------------------- Cartesian Forces: Max 0.011415619 RMS 0.002426185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 4.93743 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.211068 0.798126 0.201825 2 6 0 -0.029076 1.386400 -0.424487 3 6 0 -1.186066 1.477266 0.192444 4 6 0 -1.186066 -1.477266 0.192444 5 6 0 -0.029076 -1.386400 -0.424487 6 6 0 1.211068 -0.798126 0.201825 7 1 0 2.092366 1.147475 -0.320873 8 1 0 0.038594 1.652477 -1.464467 9 1 0 0.038594 -1.652477 -1.464467 10 1 0 1.291730 -1.132442 1.228873 11 1 0 2.092366 -1.147475 -0.320873 12 1 0 1.291730 1.132442 1.228873 13 1 0 -2.071823 1.821826 -0.306500 14 1 0 -1.302359 1.199003 1.222764 15 1 0 -1.302359 -1.199003 1.222764 16 1 0 -2.071823 -1.821826 -0.306500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508738 0.000000 3 C 2.491500 1.314339 0.000000 4 C 3.305110 3.149574 2.954532 0.000000 5 C 2.588895 2.772801 3.149574 1.314339 0.000000 6 C 1.596251 2.588895 3.305110 2.491500 1.508738 7 H 1.082563 2.137367 3.334723 4.230943 3.306324 8 H 2.209331 1.075609 2.067812 3.747058 3.212618 9 H 3.186955 3.212618 3.747058 2.067812 1.075609 10 H 2.188247 3.289787 3.744895 2.707870 2.131342 11 H 2.198922 3.306324 4.230943 3.334723 2.137367 12 H 1.083098 2.131342 2.707870 3.744895 3.289787 13 H 3.476166 2.091969 1.073421 3.452176 3.805188 14 H 2.742323 2.090408 1.073552 2.870104 3.319488 15 H 3.368703 3.319488 2.870104 1.073552 2.090408 16 H 4.230829 3.805188 3.452176 1.073421 2.091969 6 7 8 9 10 6 C 0.000000 7 H 2.198922 0.000000 8 H 3.186955 2.404333 0.000000 9 H 2.209331 3.655888 3.304954 0.000000 10 H 1.083098 2.870671 4.071880 3.015770 0.000000 11 H 1.082563 2.294950 3.655888 2.404333 1.744407 12 H 2.188247 1.744407 3.015770 4.071880 2.264885 13 H 4.230829 4.218463 2.413178 4.226764 4.732712 14 H 3.368703 3.729562 3.037270 4.141293 3.487832 15 H 2.742323 4.406011 4.141293 3.037270 2.594950 16 H 3.476166 5.114433 4.226764 2.413178 3.761131 11 12 13 14 15 11 H 0.000000 12 H 2.870671 0.000000 13 H 5.114433 3.761131 0.000000 14 H 4.406011 2.594950 1.821711 0.000000 15 H 3.729562 3.487832 3.472194 2.398006 0.000000 16 H 4.218463 4.732712 3.643652 3.472194 1.821711 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5854819 3.3448818 2.2226908 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 226.1565083081 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) = -231.670715082 A.U. after 10 cycles Convg = 0.5442D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-01 1.51D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-03 1.83D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-05 9.64D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-07 8.67D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-09 6.61D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-12 2.95D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 2.00D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001183900 -0.000389214 0.000064951 2 6 -0.000164490 0.001875918 -0.000467112 3 6 0.001148611 0.010013876 0.000271281 4 6 0.001148611 -0.010013876 0.000271281 5 6 -0.000164490 -0.001875918 -0.000467112 6 6 -0.001183900 0.000389214 0.000064951 7 1 -0.000060223 -0.000034928 0.000065561 8 1 0.000070870 0.000061682 -0.000062080 9 1 0.000070870 -0.000061682 -0.000062080 10 1 -0.000141287 0.000026627 0.000005294 11 1 -0.000060223 0.000034928 0.000065561 12 1 -0.000141287 -0.000026627 0.000005294 13 1 0.000332249 0.001271065 0.000082272 14 1 -0.000001828 0.000962318 0.000039834 15 1 -0.000001828 -0.000962318 0.000039833 16 1 0.000332249 -0.001271065 0.000082272 ------------------------------------------------------------------- Cartesian Forces: Max 0.010013876 RMS 0.002137904 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 5.22800 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207787 0.797192 0.202050 2 6 0 -0.029166 1.391334 -0.426008 3 6 0 -1.183019 1.503923 0.193422 4 6 0 -1.183019 -1.503923 0.193422 5 6 0 -0.029166 -1.391334 -0.426008 6 6 0 1.207787 -0.797192 0.202050 7 1 0 2.090492 1.146415 -0.318552 8 1 0 0.040554 1.653514 -1.466883 9 1 0 0.040554 -1.653514 -1.466883 10 1 0 1.286933 -1.131657 1.229187 11 1 0 2.090492 -1.146415 -0.318552 12 1 0 1.286933 1.131657 1.229187 13 1 0 -2.063660 1.862006 -0.305020 14 1 0 -1.301958 1.229991 1.224839 15 1 0 -1.301958 -1.229991 1.224839 16 1 0 -2.063660 -1.862006 -0.305020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509143 0.000000 3 C 2.493090 1.314438 0.000000 4 C 3.318307 3.177669 3.007846 0.000000 5 C 2.591168 2.782667 3.177669 1.314438 0.000000 6 C 1.594384 2.591168 3.318307 2.493090 1.509143 7 H 1.082660 2.136465 3.332538 4.242910 3.308272 8 H 2.209312 1.075649 2.067879 3.771360 3.218599 9 H 3.186492 3.218599 3.771360 2.067879 1.075649 10 H 2.186717 3.292000 3.757626 2.704081 2.130544 11 H 2.197226 3.308272 4.242910 3.332538 2.136465 12 H 1.083116 2.130544 2.704081 3.757626 3.292000 13 H 3.477544 2.091731 1.073404 3.514748 3.839013 14 H 2.744492 2.090772 1.073781 2.924423 3.349125 15 H 3.384433 3.349125 2.924423 1.073781 2.090772 16 H 4.246271 3.839013 3.514748 1.073404 2.091731 6 7 8 9 10 6 C 0.000000 7 H 2.197226 0.000000 8 H 3.186492 2.403760 0.000000 9 H 2.209312 3.655204 3.307028 0.000000 10 H 1.083116 2.868940 4.071785 3.015724 0.000000 11 H 1.082660 2.292830 3.655204 2.403760 1.743967 12 H 2.186717 1.743967 3.015724 4.071785 2.263314 13 H 4.246271 4.215357 2.412698 4.258699 4.747871 14 H 3.384433 3.727970 3.037611 4.166810 3.504248 15 H 2.744492 4.420190 4.166810 3.037611 2.590762 16 H 3.477544 5.129109 4.258699 2.412698 3.756817 11 12 13 14 15 11 H 0.000000 12 H 2.868940 0.000000 13 H 5.129109 3.756817 0.000000 14 H 4.420190 2.590762 1.822115 0.000000 15 H 3.727970 3.504248 3.532860 2.459981 0.000000 16 H 4.215357 4.747871 3.724011 3.532860 1.822115 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6026313 3.2858817 2.2016382 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 225.6885129821 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) = -231.672027722 A.U. after 10 cycles Convg = 0.4316D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-03 1.81D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-05 9.42D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.40D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.36D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-12 2.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.94D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001125059 -0.000263532 0.000097476 2 6 -0.000202545 0.001656844 -0.000448278 3 6 0.001159562 0.008781766 0.000231456 4 6 0.001159562 -0.008781766 0.000231456 5 6 -0.000202545 -0.001656844 -0.000448278 6 6 -0.001125059 0.000263532 0.000097476 7 1 -0.000054301 -0.000027040 0.000070584 8 1 0.000039258 0.000001024 -0.000068935 9 1 0.000039258 -0.000001024 -0.000068935 10 1 -0.000140742 0.000024014 0.000010532 11 1 -0.000054301 0.000027040 0.000070584 12 1 -0.000140742 -0.000024014 0.000010532 13 1 0.000285281 0.001065100 0.000059883 14 1 0.000038546 0.000906313 0.000047281 15 1 0.000038546 -0.000906313 0.000047281 16 1 0.000285281 -0.001065100 0.000059883 ------------------------------------------------------------------- Cartesian Forces: Max 0.008781766 RMS 0.001881150 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 5.51856 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204276 0.796458 0.202414 2 6 0 -0.029387 1.396113 -0.427687 3 6 0 -1.179600 1.530523 0.194394 4 6 0 -1.179600 -1.530523 0.194394 5 6 0 -0.029387 -1.396113 -0.427687 6 6 0 1.204276 -0.796458 0.202414 7 1 0 2.088581 1.145489 -0.315792 8 1 0 0.041725 1.652371 -1.469988 9 1 0 0.041725 -1.652371 -1.469988 10 1 0 1.281555 -1.130877 1.229725 11 1 0 2.088581 -1.145489 -0.315792 12 1 0 1.281555 1.130877 1.229725 13 1 0 -2.055523 1.900253 -0.303824 14 1 0 -1.300237 1.263162 1.227555 15 1 0 -1.300237 -1.263162 1.227555 16 1 0 -2.055523 -1.900253 -0.303824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509482 0.000000 3 C 2.494350 1.314550 0.000000 4 C 3.331331 3.205491 3.061046 0.000000 5 C 2.593515 2.792227 3.205491 1.314550 0.000000 6 C 1.592916 2.593515 3.331331 2.494350 1.509482 7 H 1.082754 2.135678 3.330098 4.254684 3.310294 8 H 2.209307 1.075693 2.068007 3.793760 3.222531 9 H 3.185155 3.222531 3.793760 2.068007 1.075693 10 H 2.185397 3.294125 3.769913 2.699799 2.129773 11 H 2.195835 3.310294 4.254684 3.330098 2.135678 12 H 1.083132 2.129773 2.699799 3.769913 3.294125 13 H 3.478638 2.091584 1.073388 3.575708 3.871253 14 H 2.746144 2.091067 1.073990 2.981049 3.380330 15 H 3.400813 3.380330 2.981049 1.073990 2.091067 16 H 4.260847 3.871253 3.575708 1.073388 2.091584 6 7 8 9 10 6 C 0.000000 7 H 2.195835 0.000000 8 H 3.185155 2.403896 0.000000 9 H 2.209307 3.653738 3.304742 0.000000 10 H 1.083132 2.867360 4.070883 3.016220 0.000000 11 H 1.082754 2.290977 3.653738 2.403896 1.743596 12 H 2.185397 1.743596 3.016220 4.070883 2.261753 13 H 4.260847 4.212293 2.412433 4.287135 4.761891 14 H 3.400813 3.725567 3.037940 4.192604 3.520948 15 H 2.746144 4.434817 4.192604 3.037940 2.585180 16 H 3.478638 5.142984 4.287135 2.412433 3.752306 11 12 13 14 15 11 H 0.000000 12 H 2.867360 0.000000 13 H 5.142984 3.752306 0.000000 14 H 4.434817 2.585180 1.822488 0.000000 15 H 3.725567 3.520948 3.594826 2.526325 0.000000 16 H 4.212293 4.761891 3.800506 3.594826 1.822488 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): 4.6211788 3.2282256 2.1811833 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 225.2354864090 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) = -231.673182802 A.U. after 9 cycles Convg = 0.8944D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D-01 1.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-03 1.78D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-05 9.19D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 8.11D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.98D-10 6.04D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-12 2.79D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.65D-15 1.85D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001049518 -0.000183650 0.000131509 2 6 -0.000248518 0.001377062 -0.000428882 3 6 0.001160038 0.007706948 0.000193866 4 6 0.001160038 -0.007706948 0.000193866 5 6 -0.000248518 -0.001377062 -0.000428882 6 6 -0.001049518 0.000183650 0.000131509 7 1 -0.000049576 -0.000020583 0.000072729 8 1 0.000009350 -0.000059255 -0.000070359 9 1 0.000009350 0.000059255 -0.000070359 10 1 -0.000137625 0.000020570 0.000014063 11 1 -0.000049576 0.000020583 0.000072729 12 1 -0.000137625 -0.000020570 0.000014063 13 1 0.000244038 0.000893503 0.000039748 14 1 0.000071812 0.000854488 0.000047326 15 1 0.000071812 -0.000854488 0.000047326 16 1 0.000244038 -0.000893503 0.000039748 ------------------------------------------------------------------- Cartesian Forces: Max 0.007706948 RMS 0.001654642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 5.80912 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.200589 0.795863 0.202947 2 6 0 -0.029788 1.400444 -0.429529 3 6 0 -1.175808 1.557037 0.195344 4 6 0 -1.175808 -1.557037 0.195344 5 6 0 -0.029788 -1.400444 -0.429529 6 6 0 1.200589 -0.795863 0.202947 7 1 0 2.086613 1.144706 -0.312636 8 1 0 0.041951 1.648537 -1.473810 9 1 0 0.041951 -1.648537 -1.473810 10 1 0 1.275642 -1.130152 1.230479 11 1 0 2.086613 -1.144706 -0.312636 12 1 0 1.275642 1.130152 1.230479 13 1 0 -2.047444 1.936571 -0.302986 14 1 0 -1.297145 1.298625 1.230893 15 1 0 -1.297145 -1.298625 1.230893 16 1 0 -2.047444 -1.936571 -0.302986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509759 0.000000 3 C 2.495337 1.314666 0.000000 4 C 3.344168 3.232727 3.114074 0.000000 5 C 2.595693 2.800889 3.232727 1.314666 0.000000 6 C 1.591727 2.595693 3.344168 2.495337 1.509759 7 H 1.082847 2.134999 3.327379 4.266246 3.312191 8 H 2.209301 1.075742 2.068184 3.813754 3.223656 9 H 3.182617 3.223656 3.813754 2.068184 1.075742 10 H 2.184260 3.296011 3.781811 2.695059 2.129045 11 H 2.194693 3.312191 4.266246 3.327379 2.134999 12 H 1.083145 2.129045 2.695059 3.781811 3.296011 13 H 3.479497 2.091502 1.073373 3.635021 3.901617 14 H 2.747384 2.091306 1.074179 3.040047 3.412941 15 H 3.417928 3.412941 3.040047 1.074179 2.091306 16 H 4.274562 3.901617 3.635021 1.073373 2.091502 6 7 8 9 10 6 C 0.000000 7 H 2.194693 0.000000 8 H 3.182617 2.404749 0.000000 9 H 2.209301 3.651189 3.297074 0.000000 10 H 1.083145 2.865983 4.068942 3.017267 0.000000 11 H 1.082847 2.289413 3.651189 2.404749 1.743299 12 H 2.184260 1.743299 3.017267 4.068942 2.260303 13 H 4.274562 4.209224 2.412335 4.311542 4.774851 14 H 3.417928 3.722364 3.038262 4.218336 3.538105 15 H 2.747384 4.449963 4.218336 3.038262 2.578298 16 H 3.479497 5.156044 4.311542 2.412335 3.747630 11 12 13 14 15 11 H 0.000000 12 H 2.865983 0.000000 13 H 5.156044 3.747630 0.000000 14 H 4.449963 2.578298 1.822830 0.000000 15 H 3.722364 3.538105 3.658172 2.597249 0.000000 16 H 4.209224 4.774851 3.873142 3.658172 1.822830 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): 4.6409841 3.1724111 2.1615224 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8030605321 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) = -231.674201961 A.U. after 9 cycles Convg = 0.8924D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-01 1.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.76D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D-05 9.36D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 7.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.52D-10 5.69D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-12 2.70D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.13D-15 1.76D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000964802 -0.000132109 0.000164749 2 6 -0.000300266 0.001075464 -0.000407736 3 6 0.001154727 0.006776192 0.000157738 4 6 0.001154727 -0.006776192 0.000157738 5 6 -0.000300266 -0.001075464 -0.000407736 6 6 -0.000964802 0.000132109 0.000164749 7 1 -0.000045625 -0.000015068 0.000072695 8 1 -0.000019201 -0.000116995 -0.000065116 9 1 -0.000019201 0.000116995 -0.000065116 10 1 -0.000132551 0.000016579 0.000016341 11 1 -0.000045625 0.000015068 0.000072695 12 1 -0.000132551 -0.000016579 0.000016341 13 1 0.000207725 0.000750467 0.000021830 14 1 0.000099994 0.000808395 0.000039498 15 1 0.000099994 -0.000808395 0.000039498 16 1 0.000207725 -0.000750467 0.000021830 ------------------------------------------------------------------- Cartesian Forces: Max 0.006776192 RMS 0.001457444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 6.09966 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196784 0.795366 0.203678 2 6 0 -0.030418 1.404072 -0.431521 3 6 0 -1.171642 1.583413 0.196248 4 6 0 -1.171642 -1.583413 0.196248 5 6 0 -0.030418 -1.404072 -0.431521 6 6 0 1.196784 -0.795366 0.203678 7 1 0 2.084575 1.144084 -0.309137 8 1 0 0.041066 1.641571 -1.478337 9 1 0 0.041066 -1.641571 -1.478337 10 1 0 1.269261 -1.129532 1.231445 11 1 0 2.084575 -1.144084 -0.309137 12 1 0 1.269261 1.129532 1.231445 13 1 0 -2.039466 1.970910 -0.302576 14 1 0 -1.292626 1.336452 1.234805 15 1 0 -1.292626 -1.336452 1.234805 16 1 0 -2.039466 -1.970910 -0.302576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509975 0.000000 3 C 2.496100 1.314781 0.000000 4 C 3.356797 3.259072 3.166827 0.000000 5 C 2.597504 2.808143 3.259072 1.314781 0.000000 6 C 1.590732 2.597504 3.356797 2.496100 1.509975 7 H 1.082939 2.134424 3.324360 4.277570 3.313800 8 H 2.209281 1.075798 2.068400 3.830851 3.221316 9 H 3.178604 3.221316 3.830851 2.068400 1.075798 10 H 2.183298 3.297539 3.793377 2.689916 2.128377 11 H 2.193768 3.313800 4.277570 3.324360 2.134424 12 H 1.083155 2.128377 2.689916 3.793377 3.297539 13 H 3.480160 2.091461 1.073358 3.692582 3.929810 14 H 2.748301 2.091503 1.074350 3.101428 3.446779 15 H 3.435845 3.446779 3.101428 1.074350 2.091503 16 H 4.287411 3.929810 3.692582 1.073358 2.091461 6 7 8 9 10 6 C 0.000000 7 H 2.193768 0.000000 8 H 3.178604 2.406335 0.000000 9 H 2.209281 3.647305 3.283143 0.000000 10 H 1.083155 2.864866 4.065759 3.018868 0.000000 11 H 1.082939 2.288168 3.647305 2.406335 1.743084 12 H 2.183298 1.743084 3.018868 4.065759 2.259064 13 H 4.287411 4.206115 2.412363 4.331403 4.786819 14 H 3.435845 3.718367 3.038581 4.243642 3.555890 15 H 2.748301 4.465681 4.243642 3.038581 2.570232 16 H 3.480160 5.168264 4.331403 2.412363 3.742835 11 12 13 14 15 11 H 0.000000 12 H 2.864866 0.000000 13 H 5.168264 3.742835 0.000000 14 H 4.465681 2.570232 1.823142 0.000000 15 H 3.718367 3.555890 3.722896 2.672905 0.000000 16 H 4.206115 4.786819 3.941821 3.722896 1.823142 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): 4.6619184 3.1188524 2.1428200 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3960179976 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) = -231.675105558 A.U. after 10 cycles Convg = 0.5157D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-05 9.40D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-10 5.32D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-12 2.61D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-15 1.67D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000877832 -0.000099075 0.000194969 2 6 -0.000354834 0.000780505 -0.000384488 3 6 0.001146831 0.005976610 0.000122946 4 6 0.001146831 -0.005976610 0.000122946 5 6 -0.000354834 -0.000780505 -0.000384488 6 6 -0.000877832 0.000099075 0.000194969 7 1 -0.000042259 -0.000010383 0.000071039 8 1 -0.000046231 -0.000169734 -0.000051914 9 1 -0.000046231 0.000169734 -0.000051914 10 1 -0.000126143 0.000012361 0.000017634 11 1 -0.000042259 0.000010383 0.000071039 12 1 -0.000126143 -0.000012361 0.000017634 13 1 0.000176036 0.000631841 0.000006614 14 1 0.000124432 0.000767891 0.000023201 15 1 0.000124432 -0.000767891 0.000023201 16 1 0.000176036 -0.000631841 0.000006614 ------------------------------------------------------------------- Cartesian Forces: Max 0.005976610 RMS 0.001288482 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 6.39019 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.192914 0.794933 0.204623 2 6 0 -0.031318 1.406801 -0.433636 3 6 0 -1.167108 1.609581 0.197072 4 6 0 -1.167108 -1.609581 0.197072 5 6 0 -0.031318 -1.406801 -0.433636 6 6 0 1.192914 -0.794933 0.204623 7 1 0 2.082455 1.143633 -0.305363 8 1 0 0.038935 1.631193 -1.483488 9 1 0 0.038935 -1.631193 -1.483488 10 1 0 1.262499 -1.129060 1.232608 11 1 0 2.082455 -1.143633 -0.305363 12 1 0 1.262499 1.129060 1.232608 13 1 0 -2.031633 2.003227 -0.302639 14 1 0 -1.286634 1.376623 1.239185 15 1 0 -1.286634 -1.376623 1.239185 16 1 0 -2.031633 -2.003227 -0.302639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510133 0.000000 3 C 2.496680 1.314888 0.000000 4 C 3.369191 3.284261 3.219162 0.000000 5 C 2.598798 2.813602 3.284261 1.314888 0.000000 6 C 1.589866 2.598798 3.369191 2.496680 1.510133 7 H 1.083033 2.133951 3.321025 4.288622 3.314996 8 H 2.209235 1.075861 2.068644 3.844663 3.215048 9 H 3.172929 3.215048 3.844663 2.068644 1.075861 10 H 2.182508 3.298624 3.804665 2.684441 2.127785 11 H 2.193035 3.314996 4.288622 3.321025 2.133951 12 H 1.083160 2.127785 2.684441 3.804665 3.298624 13 H 3.480660 2.091446 1.073346 3.748266 3.955593 14 H 2.748971 2.091664 1.074502 3.165075 3.481609 15 H 3.454582 3.481609 3.165075 1.074502 2.091664 16 H 4.299386 3.955593 3.748266 1.073346 2.091446 6 7 8 9 10 6 C 0.000000 7 H 2.193035 0.000000 8 H 3.172929 2.408665 0.000000 9 H 2.209235 3.641924 3.262386 0.000000 10 H 1.083160 2.864056 4.061192 3.020997 0.000000 11 H 1.083033 2.287265 3.641924 2.408665 1.742956 12 H 2.182508 1.742956 3.020997 4.061192 2.258120 13 H 4.299386 4.202931 2.412481 4.346339 4.797865 14 H 3.454582 3.713579 3.038895 4.268142 3.574433 15 H 2.748971 4.481972 4.268142 3.038895 2.561135 16 H 3.480660 5.179619 4.346339 2.412481 3.737975 11 12 13 14 15 11 H 0.000000 12 H 2.864056 0.000000 13 H 5.179619 3.737975 0.000000 14 H 4.481972 2.561135 1.823424 0.000000 15 H 3.713579 3.574433 3.788883 2.753247 0.000000 16 H 4.202931 4.797865 4.006455 3.788883 1.823424 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): 4.6838865 3.0678637 2.1251958 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0181889904 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) = -231.675912501 A.U. after 10 cycles Convg = 0.4954D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-01 1.44D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-05 9.32D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-07 7.54D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.71D-10 4.98D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-12 2.53D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-15 1.58D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000793957 -0.000078319 0.000220154 2 6 -0.000408979 0.000512570 -0.000358814 3 6 0.001137694 0.005295483 0.000089512 4 6 0.001137694 -0.005295483 0.000089512 5 6 -0.000408979 -0.000512570 -0.000358814 6 6 -0.000793957 0.000078319 0.000220154 7 1 -0.000039383 -0.000006546 0.000068143 8 1 -0.000071225 -0.000215138 -0.000030275 9 1 -0.000071225 0.000215138 -0.000030275 10 1 -0.000118880 0.000008229 0.000018107 11 1 -0.000039383 0.000006546 0.000068143 12 1 -0.000118880 -0.000008229 0.000018107 13 1 0.000148991 0.000534273 -0.000005358 14 1 0.000145739 0.000731893 -0.000001470 15 1 0.000145739 -0.000731893 -0.000001470 16 1 0.000148991 -0.000534273 -0.000005358 ------------------------------------------------------------------- Cartesian Forces: Max 0.005295483 RMS 0.001146114 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 6.68071 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.189028 0.794539 0.205785 2 6 0 -0.032520 1.408521 -0.435826 3 6 0 -1.162221 1.635460 0.197780 4 6 0 -1.162221 -1.635460 0.197780 5 6 0 -0.032520 -1.408521 -0.435826 6 6 0 1.189028 -0.794539 0.205785 7 1 0 2.080239 1.143353 -0.301400 8 1 0 0.035469 1.617349 -1.489104 9 1 0 0.035469 -1.617349 -1.489104 10 1 0 1.255467 -1.128766 1.233946 11 1 0 2.080239 -1.143353 -0.301400 12 1 0 1.255467 1.128766 1.233946 13 1 0 -2.023980 2.033527 -0.303186 14 1 0 -1.279162 1.418982 1.243869 15 1 0 -1.279162 -1.418982 1.243869 16 1 0 -2.023980 -2.033527 -0.303186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510237 0.000000 3 C 2.497115 1.314984 0.000000 4 C 3.381321 3.308097 3.270920 0.000000 5 C 2.599484 2.817043 3.308097 1.314984 0.000000 6 C 1.589079 2.599484 3.381321 2.497115 1.510237 7 H 1.083127 2.133573 3.317363 4.299364 3.315702 8 H 2.209154 1.075930 2.068905 3.854971 3.204669 9 H 3.165525 3.204669 3.854971 2.068905 1.075930 10 H 2.181888 3.299224 3.815731 2.678730 2.127278 11 H 2.192469 3.315702 4.299364 3.317363 2.133573 12 H 1.083161 2.127278 2.678730 3.815731 3.299224 13 H 3.481029 2.091444 1.073337 3.801981 3.978845 14 H 2.749456 2.091793 1.074634 3.230726 3.517139 15 H 3.474084 3.517139 3.230726 1.074634 2.091793 16 H 4.310502 3.978845 3.801981 1.073337 2.091444 6 7 8 9 10 6 C 0.000000 7 H 2.192469 0.000000 8 H 3.165525 2.411721 0.000000 9 H 2.209154 3.634996 3.234697 0.000000 10 H 1.083161 2.863575 4.055187 3.023592 0.000000 11 H 1.083127 2.286706 3.634996 2.411721 1.742914 12 H 2.181888 1.742914 3.023592 4.055187 2.257533 13 H 4.310502 4.199646 2.412661 4.356217 4.808082 14 H 3.474084 3.708018 3.039201 4.291468 3.593809 15 H 2.749456 4.498776 4.291468 3.039201 2.551209 16 H 3.481029 5.190104 4.356217 2.412661 3.733114 11 12 13 14 15 11 H 0.000000 12 H 2.863575 0.000000 13 H 5.190104 3.733114 0.000000 14 H 4.498776 2.551209 1.823677 0.000000 15 H 3.708018 3.593809 3.855898 2.837964 0.000000 16 H 4.199646 4.808082 4.067055 3.855898 1.823677 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): 4.7068368 3.0196284 2.1087043 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6720166877 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) = -231.676639603 A.U. after 10 cycles Convg = 0.3872D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.34D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-05 9.13D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-07 7.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.35D-10 4.80D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-12 2.46D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-15 1.51D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000716713 -0.000065694 0.000238727 2 6 -0.000459554 0.000284937 -0.000330142 3 6 0.001127173 0.004719731 0.000057420 4 6 0.001127173 -0.004719731 0.000057420 5 6 -0.000459554 -0.000284937 -0.000330142 6 6 -0.000716713 0.000065694 0.000238727 7 1 -0.000036949 -0.000003563 0.000064234 8 1 -0.000093406 -0.000251057 -0.000001124 9 1 -0.000093406 0.000251057 -0.000001124 10 1 -0.000111062 0.000004398 0.000017898 11 1 -0.000036949 0.000003563 0.000064234 12 1 -0.000111062 -0.000004398 0.000017898 13 1 0.000126652 0.000454977 -0.000013816 14 1 0.000163860 0.000698651 -0.000033197 15 1 0.000163860 -0.000698651 -0.000033197 16 1 0.000126652 -0.000454977 -0.000013816 ------------------------------------------------------------------- Cartesian Forces: Max 0.004719731 RMS 0.001027847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 6.97123 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.185160 0.794166 0.207146 2 6 0 -0.034039 1.409219 -0.438029 3 6 0 -1.157006 1.660988 0.198333 4 6 0 -1.157006 -1.660988 0.198333 5 6 0 -0.034039 -1.409219 -0.438029 6 6 0 1.185160 -0.794166 0.207146 7 1 0 2.077914 1.143232 -0.297348 8 1 0 0.030653 1.600247 -1.494959 9 1 0 0.030653 -1.600247 -1.494959 10 1 0 1.248290 -1.128667 1.235425 11 1 0 2.077914 -1.143232 -0.297348 12 1 0 1.248290 1.128667 1.235425 13 1 0 -2.016520 2.061914 -0.304196 14 1 0 -1.270260 1.463243 1.248642 15 1 0 -1.270260 -1.463243 1.248642 16 1 0 -2.016520 -2.061914 -0.304196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510294 0.000000 3 C 2.497439 1.315066 0.000000 4 C 3.393169 3.330492 3.321976 0.000000 5 C 2.599538 2.818437 3.330492 1.315066 0.000000 6 C 1.588331 2.599538 3.393169 2.497439 1.510294 7 H 1.083223 2.133281 3.313379 4.309763 3.315893 8 H 2.209030 1.076001 2.069169 3.861791 3.190325 9 H 3.156463 3.190325 3.861791 2.069169 1.076001 10 H 2.181428 3.299345 3.826641 2.672896 2.126858 11 H 2.192039 3.315893 4.309763 3.313379 2.133281 12 H 1.083159 2.126858 2.672896 3.826641 3.299345 13 H 3.481294 2.091447 1.073332 3.853738 3.999613 14 H 2.749811 2.091893 1.074745 3.297998 3.553045 15 H 3.494237 3.553045 3.297998 1.074745 2.091893 16 H 4.320812 3.999613 3.853738 1.073332 2.091447 6 7 8 9 10 6 C 0.000000 7 H 2.192039 0.000000 8 H 3.156463 2.415453 0.000000 9 H 2.209030 3.626601 3.200495 0.000000 10 H 1.083159 2.863424 4.047790 3.026553 0.000000 11 H 1.083223 2.286465 3.626601 2.415453 1.742952 12 H 2.181428 1.742952 3.026553 4.047790 2.257333 13 H 4.320812 4.196238 2.412876 4.361222 4.817595 14 H 3.494237 3.701724 3.039488 4.313315 3.614036 15 H 2.749811 4.515979 4.313315 3.039488 2.540710 16 H 3.481294 5.199750 4.361222 2.412876 3.728319 11 12 13 14 15 11 H 0.000000 12 H 2.863424 0.000000 13 H 5.199750 3.728319 0.000000 14 H 4.515979 2.540710 1.823902 0.000000 15 H 3.701724 3.614036 3.923638 2.926485 0.000000 16 H 4.196238 4.817595 4.123827 3.923638 1.823902 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): 4.7307717 2.9741570 2.0933135 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3579866467 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) = -231.677301021 A.U. after 10 cycles Convg = 0.2845D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-01 1.41D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-05 8.85D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-07 7.16D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.04D-10 4.61D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-12 2.39D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.55D-15 1.48D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000647957 -0.000058222 0.000249754 2 6 -0.000503815 0.000104749 -0.000297615 3 6 0.001114275 0.004235335 0.000026443 4 6 0.001114275 -0.004235335 0.000026443 5 6 -0.000503815 -0.000104749 -0.000297615 6 6 -0.000647957 0.000058222 0.000249754 7 1 -0.000034938 -0.000001413 0.000059481 8 1 -0.000111969 -0.000275887 0.000032985 9 1 -0.000111969 0.000275887 0.000032985 10 1 -0.000102863 0.000001042 0.000017152 11 1 -0.000034938 0.000001413 0.000059481 12 1 -0.000102863 -0.000001042 0.000017152 13 1 0.000108896 0.000391369 -0.000018981 14 1 0.000178370 0.000666186 -0.000069219 15 1 0.000178370 -0.000666186 -0.000069219 16 1 0.000108896 -0.000391369 -0.000018981 ------------------------------------------------------------------- Cartesian Forces: Max 0.004235335 RMS 0.000930290 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 7.26175 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.181332 0.793798 0.208677 2 6 0 -0.035874 1.408975 -0.440173 3 6 0 -1.151492 1.686139 0.198695 4 6 0 -1.151492 -1.686139 0.198695 5 6 0 -0.035874 -1.408975 -0.440173 6 6 0 1.181332 -0.793798 0.208677 7 1 0 2.075466 1.143245 -0.293314 8 1 0 0.024547 1.580330 -1.500792 9 1 0 0.024547 -1.580330 -1.500792 10 1 0 1.241097 -1.128759 1.237002 11 1 0 2.075466 -1.143245 -0.293314 12 1 0 1.241097 1.128759 1.237002 13 1 0 -2.009237 2.088603 -0.305617 14 1 0 -1.260032 1.509036 1.253267 15 1 0 -1.260032 -1.509036 1.253267 16 1 0 -2.009237 -2.088603 -0.305617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510311 0.000000 3 C 2.497687 1.315133 0.000000 4 C 3.404740 3.351490 3.372278 0.000000 5 C 2.599001 2.817949 3.351490 1.315133 0.000000 6 C 1.587596 2.599001 3.404740 2.497687 1.510311 7 H 1.083320 2.133057 3.309087 4.319808 3.315591 8 H 2.208862 1.076070 2.069425 3.865377 3.172460 9 H 3.145937 3.172460 3.865377 2.069425 1.076070 10 H 2.181112 3.299040 3.837475 2.667065 2.126521 11 H 2.191713 3.315591 4.319808 3.309087 2.133057 12 H 1.083154 2.126521 2.667065 3.837475 3.299040 13 H 3.481487 2.091450 1.073329 3.903682 4.018124 14 H 2.750089 2.091964 1.074834 3.366459 3.589024 15 H 3.514893 3.589024 3.366459 1.074834 2.091964 16 H 4.330412 4.018124 3.903682 1.073329 2.091450 6 7 8 9 10 6 C 0.000000 7 H 2.191713 0.000000 8 H 3.145937 2.419776 0.000000 9 H 2.208862 3.616923 3.160660 0.000000 10 H 1.083154 2.863571 4.039143 3.029757 0.000000 11 H 1.083320 2.286490 3.616923 2.419776 1.743057 12 H 2.181112 1.743057 3.029757 4.039143 2.257518 13 H 4.330412 4.192690 2.413102 4.361856 4.826569 14 H 3.514893 3.694761 3.039748 4.333494 3.635089 15 H 2.750089 4.533437 4.333494 3.039748 2.529925 16 H 3.481487 5.208627 4.361856 2.413102 3.723660 11 12 13 14 15 11 H 0.000000 12 H 2.863571 0.000000 13 H 5.208627 3.723660 0.000000 14 H 4.533437 2.529925 1.824096 0.000000 15 H 3.694761 3.635089 3.991796 3.018073 0.000000 16 H 4.192690 4.826569 4.177206 3.991796 1.824096 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): 4.7557511 2.9312747 2.0789014 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0743906176 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) = -231.677907898 A.U. after 10 cycles Convg = 0.2538D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D+01 2.32D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-01 1.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-05 8.50D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-07 6.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.76D-10 4.39D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-12 2.34D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-15 1.46D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000588251 -0.000053736 0.000253101 2 6 -0.000539823 -0.000026148 -0.000260555 3 6 0.001098003 0.003827423 -0.000003633 4 6 0.001098003 -0.003827423 -0.000003633 5 6 -0.000539823 0.000026148 -0.000260555 6 6 -0.000588250 0.000053736 0.000253101 7 1 -0.000033320 -0.000000028 0.000054059 8 1 -0.000126300 -0.000288828 0.000068513 9 1 -0.000126300 0.000288828 0.000068513 10 1 -0.000094402 -0.000001718 0.000016033 11 1 -0.000033320 0.000000028 0.000054059 12 1 -0.000094402 0.000001718 0.000016033 13 1 0.000095273 0.000341002 -0.000021514 14 1 0.000188819 0.000632698 -0.000106004 15 1 0.000188819 -0.000632698 -0.000106004 16 1 0.000095273 -0.000341002 -0.000021514 ------------------------------------------------------------------- Cartesian Forces: Max 0.003827423 RMS 0.000849462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 7.55229 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.177549 0.793429 0.210339 2 6 0 -0.038008 1.407946 -0.442187 3 6 0 -1.145708 1.710932 0.198839 4 6 0 -1.145708 -1.710932 0.198839 5 6 0 -0.038008 -1.407946 -0.442187 6 6 0 1.177549 -0.793429 0.210339 7 1 0 2.072877 1.143356 -0.289398 8 1 0 0.017266 1.558198 -1.506343 9 1 0 0.017266 -1.558198 -1.506343 10 1 0 1.234005 -1.129027 1.238636 11 1 0 2.072877 -1.143356 -0.289398 12 1 0 1.234005 1.129027 1.238636 13 1 0 -2.002086 2.113908 -0.307383 14 1 0 -1.248625 1.555963 1.257518 15 1 0 -1.248625 -1.555963 1.257518 16 1 0 -2.002086 -2.113908 -0.307383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510298 0.000000 3 C 2.497892 1.315186 0.000000 4 C 3.416062 3.371249 3.421864 0.000000 5 C 2.597965 2.815893 3.371249 1.315186 0.000000 6 C 1.586858 2.597965 3.416062 2.497892 1.510298 7 H 1.083419 2.132882 3.304513 4.329506 3.314864 8 H 2.208647 1.076131 2.069658 3.866183 3.151745 9 H 3.134230 3.151745 3.866183 2.069658 1.076131 10 H 2.180921 3.298396 3.848321 2.661358 2.126260 11 H 2.191457 3.314864 4.329506 3.304513 2.132882 12 H 1.083147 2.126260 2.661358 3.848321 3.298396 13 H 3.481634 2.091448 1.073328 3.952093 4.034753 14 H 2.750339 2.092009 1.074899 3.435694 3.624824 15 H 3.535894 3.624824 3.435694 1.074899 2.092009 16 H 4.339438 4.034753 3.952093 1.073328 2.091448 6 7 8 9 10 6 C 0.000000 7 H 2.191457 0.000000 8 H 3.134230 2.424579 0.000000 9 H 2.208647 3.606228 3.116396 0.000000 10 H 1.083147 2.863968 4.029458 3.033076 0.000000 11 H 1.083419 2.286712 3.606228 2.424579 1.743214 12 H 2.180921 1.743214 3.033076 4.029458 2.258053 13 H 4.339438 4.188987 2.413318 4.358859 4.835192 14 H 3.535894 3.687217 3.039970 4.351943 3.656908 15 H 2.750339 4.551005 4.351943 3.039970 2.519144 16 H 3.481634 5.216839 4.358859 2.413318 3.719201 11 12 13 14 15 11 H 0.000000 12 H 2.863968 0.000000 13 H 5.216839 3.719201 0.000000 14 H 4.551005 2.519144 1.824259 0.000000 15 H 3.687217 3.656908 4.060119 3.111925 0.000000 16 H 4.188987 4.835192 4.227815 4.060119 1.824259 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): 4.7818857 2.8906527 2.0652748 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8176021092 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) = -231.678468334 A.U. after 10 cycles Convg = 0.2627D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D+01 2.30D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-01 1.38D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-05 8.58D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-07 6.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-10 4.17D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.30D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-15 1.43D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000537285 -0.000050699 0.000249358 2 6 -0.000566520 -0.000109947 -0.000218959 3 6 0.001077710 0.003481016 -0.000032769 4 6 0.001077710 -0.003481016 -0.000032769 5 6 -0.000566520 0.000109947 -0.000218959 6 6 -0.000537285 0.000050699 0.000249358 7 1 -0.000032039 0.000000700 0.000048191 8 1 -0.000136124 -0.000290035 0.000101897 9 1 -0.000136124 0.000290035 0.000101897 10 1 -0.000085809 -0.000003812 0.000014693 11 1 -0.000032039 -0.000000700 0.000048191 12 1 -0.000085809 0.000003812 0.000014693 13 1 0.000085087 0.000301546 -0.000022279 14 1 0.000194979 0.000596889 -0.000140131 15 1 0.000194980 -0.000596889 -0.000140131 16 1 0.000085087 -0.000301546 -0.000022279 ------------------------------------------------------------------- Cartesian Forces: Max 0.003481016 RMS 0.000781318 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 7.84285 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.173799 0.793055 0.212087 2 6 0 -0.040417 1.406339 -0.444010 3 6 0 -1.139681 1.735428 0.198749 4 6 0 -1.139681 -1.735428 0.198749 5 6 0 -0.040417 -1.406339 -0.444010 6 6 0 1.173799 -0.793055 0.212087 7 1 0 2.070131 1.143526 -0.285681 8 1 0 0.008965 1.534529 -1.511388 9 1 0 0.008965 -1.534529 -1.511388 10 1 0 1.227106 -1.129442 1.240285 11 1 0 2.070131 -1.143526 -0.285681 12 1 0 1.227106 1.129442 1.240285 13 1 0 -1.994999 2.138198 -0.309425 14 1 0 -1.236206 1.603636 1.261206 15 1 0 -1.236206 -1.603636 1.261206 16 1 0 -1.994999 -2.138198 -0.309425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510265 0.000000 3 C 2.498086 1.315227 0.000000 4 C 3.427184 3.390017 3.470856 0.000000 5 C 2.596558 2.812677 3.390017 1.315227 0.000000 6 C 1.586110 2.596558 3.427184 2.498086 1.510265 7 H 1.083520 2.132733 3.299684 4.338887 3.313803 8 H 2.208391 1.076181 2.069858 3.864786 3.128967 9 H 3.121675 3.128967 3.864786 2.069858 1.076181 10 H 2.180832 3.297522 3.859269 2.655880 2.126061 11 H 2.191240 3.313803 4.338887 3.299684 2.132733 12 H 1.083139 2.126061 2.655880 3.859269 3.297522 13 H 3.481762 2.091441 1.073329 3.999349 4.049969 14 H 2.750603 2.092033 1.074942 3.505350 3.660276 15 H 3.557092 3.660276 3.505350 1.074942 2.092033 16 H 4.348046 4.049969 3.999349 1.073329 2.091441 6 7 8 9 10 6 C 0.000000 7 H 2.191240 0.000000 8 H 3.121675 2.429742 0.000000 9 H 2.208391 3.594822 3.069058 0.000000 10 H 1.083139 2.864551 4.018995 3.036391 0.000000 11 H 1.083520 2.287052 3.594822 2.429742 1.743406 12 H 2.180832 1.743406 3.036391 4.018995 2.258884 13 H 4.348046 4.185119 2.413504 4.353104 4.843660 14 H 3.557092 3.679188 3.040148 4.368731 3.679410 15 H 2.750603 4.568548 4.368731 3.040148 2.508626 16 H 3.481762 5.224516 4.353104 2.413504 3.714991 11 12 13 14 15 11 H 0.000000 12 H 2.864551 0.000000 13 H 5.224516 3.714991 0.000000 14 H 4.568548 2.508626 1.824392 0.000000 15 H 3.679188 3.679410 4.128435 3.207273 0.000000 16 H 4.185119 4.843660 4.276397 4.128435 1.824392 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): 4.8093273 2.8518613 2.0521979 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5826605330 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) = -231.678987823 A.U. after 10 cycles Convg = 0.2725D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D+01 2.29D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-01 1.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-05 8.70D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-07 6.29D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.95D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 2.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-15 1.40D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000494228 -0.000048086 0.000239606 2 6 -0.000583651 -0.000151543 -0.000173710 3 6 0.001053183 0.003181952 -0.000060583 4 6 0.001053183 -0.003181952 -0.000060583 5 6 -0.000583651 0.000151543 -0.000173710 6 6 -0.000494227 0.000048086 0.000239606 7 1 -0.000031018 0.000000897 0.000042143 8 1 -0.000141533 -0.000280574 0.000130385 9 1 -0.000141533 0.000280574 0.000130385 10 1 -0.000077249 -0.000005223 0.000013261 11 1 -0.000031018 -0.000000897 0.000042143 12 1 -0.000077249 0.000005224 0.000013261 13 1 0.000077555 0.000270796 -0.000022083 14 1 0.000196941 0.000558109 -0.000169017 15 1 0.000196941 -0.000558109 -0.000169017 16 1 0.000077555 -0.000270796 -0.000022083 ------------------------------------------------------------------- Cartesian Forces: Max 0.003181952 RMS 0.000722230 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 8.13343 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.170060 0.792676 0.213883 2 6 0 -0.043068 1.404377 -0.445595 3 6 0 -1.133430 1.759708 0.198417 4 6 0 -1.133430 -1.759708 0.198417 5 6 0 -0.043068 -1.404377 -0.445595 6 6 0 1.170060 -0.792676 0.213883 7 1 0 2.067215 1.143717 -0.282223 8 1 0 -0.000189 1.510010 -1.515758 9 1 0 -0.000189 -1.510010 -1.515758 10 1 0 1.220460 -1.129971 1.241920 11 1 0 2.067215 -1.143717 -0.282223 12 1 0 1.220460 1.129971 1.241920 13 1 0 -1.987894 2.161862 -0.311681 14 1 0 -1.222939 1.651703 1.264190 15 1 0 -1.222939 -1.651703 1.264190 16 1 0 -1.987894 -2.161862 -0.311681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510221 0.000000 3 C 2.498291 1.315257 0.000000 4 C 3.438164 3.408090 3.519417 0.000000 5 C 2.594924 2.808753 3.408090 1.315257 0.000000 6 C 1.585353 2.594924 3.438164 2.498291 1.510221 7 H 1.083622 2.132587 3.294630 4.347991 3.312517 8 H 2.208101 1.076218 2.070020 3.861824 3.104953 9 H 3.108618 3.104953 3.861824 2.070020 1.076218 10 H 2.180820 3.296533 3.870393 2.650710 2.125914 11 H 2.191033 3.312517 4.347991 3.294630 2.132587 12 H 1.083129 2.125914 2.650710 3.870393 3.296533 13 H 3.481891 2.091427 1.073330 4.045865 4.064276 14 H 2.750912 2.092040 1.074965 3.575138 3.695279 15 H 3.578349 3.695279 3.575138 1.074965 2.092040 16 H 4.356397 4.064276 4.045865 1.073330 2.091427 6 7 8 9 10 6 C 0.000000 7 H 2.191033 0.000000 8 H 3.108618 2.435147 0.000000 9 H 2.208101 3.583020 3.020019 0.000000 10 H 1.083129 2.865251 4.008026 3.039606 0.000000 11 H 1.083622 2.287434 3.583020 2.435147 1.743615 12 H 2.180820 1.743615 3.039606 4.008026 2.259943 13 H 4.356397 4.181076 2.413646 4.345505 4.852152 14 H 3.578349 3.670771 3.040281 4.384023 3.702487 15 H 2.750912 4.585944 4.384023 3.040281 2.498579 16 H 3.481891 5.231791 4.345505 2.413646 3.711066 11 12 13 14 15 11 H 0.000000 12 H 2.865251 0.000000 13 H 5.231791 3.711066 0.000000 14 H 4.585944 2.498579 1.824497 0.000000 15 H 3.670771 3.702487 4.196642 3.303406 0.000000 16 H 4.181076 4.852152 4.323724 4.196642 1.824497 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8382490 2.8144386 2.0394268 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3640170268 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) = -231.679469775 A.U. after 10 cycles Convg = 0.2818D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D+01 2.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-05 8.82D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-07 5.96D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-10 3.93D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-12 2.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-15 1.38D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000457994 -0.000045282 0.000225184 2 6 -0.000591389 -0.000157503 -0.000126500 3 6 0.001024347 0.002917786 -0.000086385 4 6 0.001024347 -0.002917786 -0.000086385 5 6 -0.000591389 0.000157503 -0.000126500 6 6 -0.000457994 0.000045282 0.000225184 7 1 -0.000030165 0.000000696 0.000036185 8 1 -0.000142888 -0.000262198 0.000152238 9 1 -0.000142888 0.000262198 0.000152238 10 1 -0.000068913 -0.000005980 0.000011835 11 1 -0.000030165 -0.000000696 0.000036185 12 1 -0.000068913 0.000005980 0.000011835 13 1 0.000071962 0.000246709 -0.000021525 14 1 0.000195040 0.000516340 -0.000191030 15 1 0.000195040 -0.000516340 -0.000191030 16 1 0.000071962 -0.000246709 -0.000021525 ------------------------------------------------------------------- Cartesian Forces: Max 0.002917786 RMS 0.000669279 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 8.42401 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.166302 0.792296 0.215688 2 6 0 -0.045928 1.402285 -0.446912 3 6 0 -1.126968 1.783864 0.197847 4 6 0 -1.126968 -1.783864 0.197847 5 6 0 -0.045928 -1.402285 -0.446912 6 6 0 1.166302 -0.792296 0.215688 7 1 0 2.064117 1.143893 -0.279053 8 1 0 -0.010025 1.485288 -1.519347 9 1 0 -0.010025 -1.485288 -1.519347 10 1 0 1.214097 -1.130577 1.243517 11 1 0 2.064117 -1.143893 -0.279053 12 1 0 1.214097 1.130577 1.243517 13 1 0 -1.980685 2.185267 -0.314093 14 1 0 -1.208981 1.699847 1.266387 15 1 0 -1.208981 -1.699847 1.266387 16 1 0 -1.980685 -2.185267 -0.314093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510174 0.000000 3 C 2.498522 1.315281 0.000000 4 C 3.449059 3.425771 3.567729 0.000000 5 C 2.593208 2.804569 3.425771 1.315281 0.000000 6 C 1.584593 2.593208 3.449059 2.498522 1.510174 7 H 1.083725 2.132424 3.289380 4.356859 3.311116 8 H 2.207788 1.076241 2.070137 3.857936 3.080500 9 H 3.095396 3.080500 3.857936 2.070137 1.076241 10 H 2.180861 3.295542 3.881749 2.645901 2.125803 11 H 2.190815 3.311116 4.356859 3.289380 2.132424 12 H 1.083120 2.125803 2.645901 3.881749 3.295542 13 H 3.482034 2.091408 1.073331 4.092056 4.078167 14 H 2.751287 2.092039 1.074971 3.644825 3.729786 15 H 3.599543 3.729786 3.644825 1.074971 2.092039 16 H 4.364639 4.078167 4.092056 1.073331 2.091408 6 7 8 9 10 6 C 0.000000 7 H 2.190815 0.000000 8 H 3.095396 2.440685 0.000000 9 H 2.207788 3.571132 2.970575 0.000000 10 H 1.083120 2.866002 3.996828 3.042648 0.000000 11 H 1.083725 2.287786 3.571132 2.440685 1.743826 12 H 2.180861 1.743826 3.042648 3.996828 2.261153 13 H 4.364639 4.176854 2.413734 4.336947 4.860823 14 H 3.599543 3.662053 3.040369 4.398055 3.726006 15 H 2.751287 4.603087 4.398055 3.040369 2.489156 16 H 3.482034 5.238793 4.336947 2.413734 3.707445 11 12 13 14 15 11 H 0.000000 12 H 2.866002 0.000000 13 H 5.238793 3.707445 0.000000 14 H 4.603087 2.489156 1.824576 0.000000 15 H 3.662053 3.726006 4.264687 3.399694 0.000000 16 H 4.176854 4.860823 4.370534 4.264687 1.824576 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): 4.8688303 2.7779405 2.0267341 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1561113575 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) = -231.679916200 A.U. after 10 cycles Convg = 0.2872D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D+01 2.27D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-05 8.92D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-07 5.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-10 3.91D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-15 1.35D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000427378 -0.000041977 0.000207509 2 6 -0.000590270 -0.000135330 -0.000079469 3 6 0.000991240 0.002678209 -0.000109379 4 6 0.000991240 -0.002678209 -0.000109379 5 6 -0.000590270 0.000135330 -0.000079469 6 6 -0.000427378 0.000041977 0.000207508 7 1 -0.000029383 0.000000225 0.000030560 8 1 -0.000140738 -0.000237102 0.000166745 9 1 -0.000140738 0.000237102 0.000166745 10 1 -0.000060990 -0.000006149 0.000010475 11 1 -0.000029383 -0.000000225 0.000030559 12 1 -0.000060990 0.000006149 0.000010475 13 1 0.000067730 0.000227427 -0.000020959 14 1 0.000189789 0.000472091 -0.000205481 15 1 0.000189789 -0.000472091 -0.000205481 16 1 0.000067730 -0.000227427 -0.000020959 ------------------------------------------------------------------- Cartesian Forces: Max 0.002678209 RMS 0.000620323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 8.71460 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.162488 0.791919 0.217473 2 6 0 -0.048964 1.400272 -0.447946 3 6 0 -1.120303 1.807982 0.197053 4 6 0 -1.120303 -1.807982 0.197053 5 6 0 -0.048964 -1.400272 -0.447946 6 6 0 1.162488 -0.791919 0.217473 7 1 0 2.060828 1.144024 -0.276181 8 1 0 -0.020381 1.460941 -1.522104 9 1 0 -0.020381 -1.460941 -1.522104 10 1 0 1.208018 -1.131220 1.245060 11 1 0 2.060828 -1.144024 -0.276181 12 1 0 1.208018 1.131220 1.245060 13 1 0 -1.973287 2.208739 -0.316614 14 1 0 -1.194466 1.747791 1.267763 15 1 0 -1.194466 -1.747791 1.267763 16 1 0 -1.973287 -2.208739 -0.316614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510130 0.000000 3 C 2.498787 1.315301 0.000000 4 C 3.459919 3.443353 3.615964 0.000000 5 C 2.591544 2.800543 3.443353 1.315301 0.000000 6 C 1.583838 2.591544 3.459919 2.498787 1.510130 7 H 1.083829 2.132227 3.283959 4.365533 3.309708 8 H 2.207465 1.076250 2.070209 3.853723 3.056333 9 H 3.082319 3.056333 3.853723 2.070209 1.076250 10 H 2.180933 3.294650 3.893367 2.641478 2.125714 11 H 2.190567 3.309708 4.365533 3.283959 2.132227 12 H 1.083112 2.125714 2.641478 3.893367 3.294650 13 H 3.482200 2.091384 1.073332 4.138295 4.092093 14 H 2.751733 2.092033 1.074962 3.714221 3.763792 15 H 3.620562 3.763792 3.714221 1.074962 2.092033 16 H 4.372904 4.092093 4.138295 1.073332 2.091384 6 7 8 9 10 6 C 0.000000 7 H 2.190567 0.000000 8 H 3.082319 2.446262 0.000000 9 H 2.207465 3.559438 2.921882 0.000000 10 H 1.083112 2.866738 3.985657 3.045468 0.000000 11 H 1.083829 2.288047 3.559438 2.446262 1.744024 12 H 2.180933 1.744024 3.045468 3.985657 2.262440 13 H 4.372904 4.172450 2.413763 4.328233 4.869790 14 H 3.620562 3.653114 3.040414 4.411099 3.749820 15 H 2.751733 4.619880 4.411099 3.040414 2.480445 16 H 3.482200 5.245640 4.328233 2.413763 3.704130 11 12 13 14 15 11 H 0.000000 12 H 2.866738 0.000000 13 H 5.245640 3.704130 0.000000 14 H 4.619880 2.480445 1.824633 0.000000 15 H 3.653114 3.749820 4.332544 3.495581 0.000000 16 H 4.172450 4.869790 4.417479 4.332544 1.824633 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): 4.9012439 2.7419760 2.0139251 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9538042656 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) = -231.680328308 A.U. after 10 cycles Convg = 0.2875D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D+01 2.25D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D-03 1.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-05 9.01D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 5.77D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-10 3.89D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.38D-15 1.33D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000401113 -0.000038087 0.000187949 2 6 -0.000581121 -0.000093006 -0.000034823 3 6 0.000953966 0.002455194 -0.000128851 4 6 0.000953965 -0.002455194 -0.000128851 5 6 -0.000581121 0.000093006 -0.000034823 6 6 -0.000401114 0.000038087 0.000187949 7 1 -0.000028580 -0.000000400 0.000025453 8 1 -0.000135740 -0.000207677 0.000174034 9 1 -0.000135740 0.000207677 0.000174034 10 1 -0.000053636 -0.000005833 0.000009220 11 1 -0.000028580 0.000000400 0.000025453 12 1 -0.000053636 0.000005833 0.000009220 13 1 0.000064422 0.000211315 -0.000020531 14 1 0.000181803 0.000426255 -0.000212450 15 1 0.000181803 -0.000426255 -0.000212450 16 1 0.000064422 -0.000211315 -0.000020531 ------------------------------------------------------------------- Cartesian Forces: Max 0.002455194 RMS 0.000573922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 9.00518 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.158584 0.791549 0.219216 2 6 0 -0.052142 1.398521 -0.448698 3 6 0 -1.113438 1.832127 0.196052 4 6 0 -1.113438 -1.832127 0.196052 5 6 0 -0.052142 -1.398521 -0.448698 6 6 0 1.158584 -0.791549 0.219216 7 1 0 2.057346 1.144084 -0.273593 8 1 0 -0.031113 1.437459 -1.524033 9 1 0 -0.031113 -1.437459 -1.524033 10 1 0 1.202204 -1.131865 1.246542 11 1 0 2.057346 -1.144084 -0.273593 12 1 0 1.202204 1.131865 1.246542 13 1 0 -1.965626 2.232542 -0.319205 14 1 0 -1.179514 1.795287 1.268330 15 1 0 -1.179514 -1.795287 1.268330 16 1 0 -1.965626 -2.232542 -0.319205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510093 0.000000 3 C 2.499085 1.315321 0.000000 4 C 3.470779 3.461089 3.664255 0.000000 5 C 2.590053 2.797041 3.461089 1.315321 0.000000 6 C 1.583099 2.590053 3.470779 2.499085 1.510093 7 H 1.083934 2.131980 3.278390 4.374045 3.308389 8 H 2.207147 1.076245 2.070238 3.849717 3.033079 9 H 3.069654 3.033079 3.849717 2.070238 1.076245 10 H 2.181014 3.293945 3.905250 2.637441 2.125635 11 H 2.190276 3.308389 4.374045 3.278390 2.131980 12 H 1.083105 2.125635 2.637441 3.905250 3.293945 13 H 3.482391 2.091359 1.073334 4.184884 4.106435 14 H 2.752242 2.092027 1.074943 3.783158 3.797310 15 H 3.641300 3.797310 3.783158 1.074943 2.092027 16 H 4.381292 4.106435 4.184884 1.073334 2.091359 6 7 8 9 10 6 C 0.000000 7 H 2.190276 0.000000 8 H 3.069654 2.451801 0.000000 9 H 2.207147 3.548186 2.874919 0.000000 10 H 1.083105 2.867407 3.974743 3.048039 0.000000 11 H 1.083934 2.288168 3.548186 2.451801 1.744198 12 H 2.181014 1.744198 3.048039 3.974743 2.263730 13 H 4.381292 4.167868 2.413733 4.320053 4.879133 14 H 3.641300 3.644016 3.040421 4.423434 3.773761 15 H 2.752242 4.636237 4.423434 3.040421 2.472485 16 H 3.482391 5.252427 4.320053 2.413733 3.701107 11 12 13 14 15 11 H 0.000000 12 H 2.867407 0.000000 13 H 5.252427 3.701107 0.000000 14 H 4.636237 2.472485 1.824673 0.000000 15 H 3.644016 3.773761 4.400188 3.590575 0.000000 16 H 4.167868 4.879133 4.465084 4.400188 1.824673 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): 4.9356381 2.7062384 2.0008516 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7527281712 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) = -231.680706891 A.U. after 10 cycles Convg = 0.2833D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-03 1.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 9.08D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-07 5.74D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-10 3.86D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-12 2.22D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-15 1.32D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000377909 -0.000033689 0.000167750 2 6 -0.000564951 -0.000038648 0.000005463 3 6 0.000912644 0.002243010 -0.000144300 4 6 0.000912644 -0.002243010 -0.000144300 5 6 -0.000564951 0.000038648 0.000005463 6 6 -0.000377909 0.000033689 0.000167750 7 1 -0.000027684 -0.000001077 0.000020980 8 1 -0.000128587 -0.000176306 0.000174812 9 1 -0.000128587 0.000176306 0.000174812 10 1 -0.000046960 -0.000005158 0.000008092 11 1 -0.000027684 0.000001077 0.000020980 12 1 -0.000046960 0.000005158 0.000008092 13 1 0.000061720 0.000196987 -0.000020241 14 1 0.000171727 0.000379970 -0.000212556 15 1 0.000171727 -0.000379970 -0.000212556 16 1 0.000061720 -0.000196986 -0.000020241 ------------------------------------------------------------------- Cartesian Forces: Max 0.002243010 RMS 0.000529204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 9.29577 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.154557 0.791193 0.220900 2 6 0 -0.055431 1.397178 -0.449181 3 6 0 -1.106376 1.856345 0.194870 4 6 0 -1.106376 -1.856345 0.194870 5 6 0 -0.055431 -1.397178 -0.449181 6 6 0 1.154557 -0.791193 0.220900 7 1 0 2.053671 1.144056 -0.271262 8 1 0 -0.042093 1.415224 -1.525176 9 1 0 -0.042093 -1.415224 -1.525176 10 1 0 1.196616 -1.132481 1.247962 11 1 0 2.053671 -1.144056 -0.271262 12 1 0 1.196616 1.132481 1.247962 13 1 0 -1.957639 2.256865 -0.321835 14 1 0 -1.164220 1.842128 1.268135 15 1 0 -1.164220 -1.842128 1.268135 16 1 0 -1.957639 -2.256865 -0.321835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510065 0.000000 3 C 2.499409 1.315341 0.000000 4 C 3.481659 3.479181 3.712690 0.000000 5 C 2.588831 2.794355 3.479181 1.315341 0.000000 6 C 1.582385 2.588831 3.481659 2.499409 1.510066 7 H 1.084040 2.131675 3.272695 4.382417 3.307239 8 H 2.206846 1.076229 2.070229 3.846352 3.011236 9 H 3.057618 3.011236 3.846352 2.070229 1.076229 10 H 2.181088 3.293492 3.917378 2.633772 2.125554 11 H 2.189935 3.307239 4.382417 3.272695 2.131675 12 H 1.083099 2.125554 2.633772 3.917378 3.293492 13 H 3.482603 2.091334 1.073336 4.232036 4.121485 14 H 2.752797 2.092025 1.074916 3.851487 3.830364 15 H 3.661667 3.830364 3.851487 1.074916 2.092025 16 H 4.389873 4.121485 4.232036 1.073336 2.091334 6 7 8 9 10 6 C 0.000000 7 H 2.189935 0.000000 8 H 3.057618 2.457246 0.000000 9 H 2.206846 3.537575 2.830448 0.000000 10 H 1.083099 2.867962 3.964277 3.050351 0.000000 11 H 1.084040 2.288111 3.537575 2.457246 1.744339 12 H 2.181088 1.744339 3.050351 3.964277 2.264961 13 H 4.389873 4.163113 2.413651 4.312956 4.888891 14 H 3.661667 3.634813 3.040395 4.435324 3.797664 15 H 2.752797 4.652081 4.435324 3.040395 2.465269 16 H 3.482603 5.259223 4.312956 2.413651 3.698355 11 12 13 14 15 11 H 0.000000 12 H 2.867962 0.000000 13 H 5.259223 3.698355 0.000000 14 H 4.652081 2.465269 1.824699 0.000000 15 H 3.634813 3.797664 4.467580 3.684257 0.000000 16 H 4.163113 4.888891 4.513731 4.467580 1.824699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9721293 2.6705158 1.9874161 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5494846835 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) = -231.681052672 A.U. after 10 cycles Convg = 0.2757D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D+01 2.22D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-03 1.70D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-05 9.14D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-07 5.85D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-10 3.82D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-15 1.19D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000356491 -0.000028958 0.000147958 2 6 -0.000543081 0.000020039 0.000039952 3 6 0.000867607 0.002037930 -0.000155534 4 6 0.000867607 -0.002037930 -0.000155534 5 6 -0.000543081 -0.000020039 0.000039952 6 6 -0.000356491 0.000028958 0.000147957 7 1 -0.000026644 -0.000001722 0.000017182 8 1 -0.000119994 -0.000145153 0.000170319 9 1 -0.000119994 0.000145153 0.000170319 10 1 -0.000041005 -0.000004263 0.000007096 11 1 -0.000026644 0.000001722 0.000017182 12 1 -0.000041005 0.000004263 0.000007096 13 1 0.000059376 0.000183346 -0.000020003 14 1 0.000160231 0.000334449 -0.000206970 15 1 0.000160231 -0.000334449 -0.000206970 16 1 0.000059377 -0.000183346 -0.000020003 ------------------------------------------------------------------- Cartesian Forces: Max 0.002037930 RMS 0.000485712 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 9.58635 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.150378 0.790853 0.222517 2 6 0 -0.058806 1.396345 -0.449418 3 6 0 -1.099118 1.880653 0.193531 4 6 0 -1.099118 -1.880653 0.193531 5 6 0 -0.058806 -1.396345 -0.449418 6 6 0 1.150378 -0.790853 0.222517 7 1 0 2.049806 1.143927 -0.269152 8 1 0 -0.053224 1.394492 -1.525605 9 1 0 -0.053224 -1.394492 -1.525605 10 1 0 1.191208 -1.133043 1.249324 11 1 0 2.049806 -1.143927 -0.269152 12 1 0 1.191208 1.133043 1.249324 13 1 0 -1.949286 2.281818 -0.324479 14 1 0 -1.148656 1.888149 1.267249 15 1 0 -1.148656 -1.888149 1.267249 16 1 0 -1.949286 -2.281818 -0.324479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510048 0.000000 3 C 2.499748 1.315365 0.000000 4 C 3.492566 3.497764 3.761306 0.000000 5 C 2.587945 2.792691 3.497764 1.315365 0.000000 6 C 1.581705 2.587945 3.492566 2.499748 1.510048 7 H 1.084145 2.131304 3.266889 4.390659 3.306317 8 H 2.206574 1.076203 2.070187 3.843943 2.991151 9 H 3.046362 2.991151 3.843943 2.070187 1.076203 10 H 2.181141 3.293336 3.929714 2.630439 2.125462 11 H 2.189539 3.306317 4.390659 3.266889 2.131304 12 H 1.083095 2.125462 2.630439 3.929714 3.293336 13 H 3.482829 2.091312 1.073338 4.279870 4.137440 14 H 2.753377 2.092030 1.074886 3.919081 3.862981 15 H 3.681586 3.862981 3.919081 1.074886 2.092030 16 H 4.398685 4.137440 4.279870 1.073338 2.091312 6 7 8 9 10 6 C 0.000000 7 H 2.189539 0.000000 8 H 3.046362 2.462558 0.000000 9 H 2.206574 3.527745 2.788985 0.000000 10 H 1.083095 2.868371 3.954399 3.052408 0.000000 11 H 1.084145 2.287855 3.527745 2.462558 1.744442 12 H 2.181141 1.744442 3.052408 3.954399 2.266086 13 H 4.398685 4.158196 2.413524 4.307321 4.899064 14 H 3.681586 3.625542 3.040345 4.446992 3.821372 15 H 2.753377 4.667352 4.446992 3.040345 2.458754 16 H 3.482829 5.266074 4.307321 2.413524 3.695841 11 12 13 14 15 11 H 0.000000 12 H 2.868371 0.000000 13 H 5.266074 3.695841 0.000000 14 H 4.667352 2.458754 1.824714 0.000000 15 H 3.625542 3.821372 4.534670 3.776299 0.000000 16 H 4.158196 4.899064 4.563636 4.534670 1.824714 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0107958 2.6346975 1.9735741 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3417934347 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) = -231.681366456 A.U. after 10 cycles Convg = 0.2659D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.74D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-03 1.69D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-05 9.17D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 6.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-10 3.78D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-15 1.21D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000335678 -0.000024120 0.000129366 2 6 -0.000517033 0.000076382 0.000067882 3 6 0.000819387 0.001837932 -0.000162679 4 6 0.000819387 -0.001837932 -0.000162679 5 6 -0.000517033 -0.000076382 0.000067882 6 6 -0.000335678 0.000024120 0.000129366 7 1 -0.000025433 -0.000002272 0.000014034 8 1 -0.000110629 -0.000115965 0.000162103 9 1 -0.000110629 0.000115965 0.000162103 10 1 -0.000035754 -0.000003282 0.000006224 11 1 -0.000025433 0.000002272 0.000014034 12 1 -0.000035754 0.000003282 0.000006224 13 1 0.000057188 0.000169619 -0.000019702 14 1 0.000147952 0.000290801 -0.000197227 15 1 0.000147952 -0.000290801 -0.000197227 16 1 0.000057188 -0.000169619 -0.000019702 ------------------------------------------------------------------- Cartesian Forces: Max 0.001837932 RMS 0.000443262 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 9.87693 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.146031 0.790533 0.224063 2 6 0 -0.062248 1.396079 -0.449435 3 6 0 -1.091664 1.905046 0.192060 4 6 0 -1.091664 -1.905046 0.192060 5 6 0 -0.062248 -1.396079 -0.449435 6 6 0 1.146031 -0.790533 0.224063 7 1 0 2.045761 1.143695 -0.267222 8 1 0 -0.064441 1.375392 -1.525404 9 1 0 -0.064441 -1.375392 -1.525404 10 1 0 1.185932 -1.133536 1.250633 11 1 0 2.045761 -1.143695 -0.267222 12 1 0 1.185932 1.133536 1.250633 13 1 0 -1.940541 2.307433 -0.327123 14 1 0 -1.132868 1.933241 1.265753 15 1 0 -1.132868 -1.933241 1.265753 16 1 0 -1.940541 -2.307433 -0.327123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510041 0.000000 3 C 2.500089 1.315394 0.000000 4 C 3.503491 3.516908 3.810092 0.000000 5 C 2.587432 2.792158 3.516908 1.315394 0.000000 6 C 1.581065 2.587432 3.503491 2.500089 1.510041 7 H 1.084250 2.130868 3.260986 4.398772 3.305655 8 H 2.206340 1.076170 2.070122 3.842674 2.973006 9 H 3.035969 2.973006 3.842674 2.070122 1.076170 10 H 2.181164 3.293499 3.942208 2.627404 2.125351 11 H 2.189089 3.305655 4.398772 3.260986 2.130868 12 H 1.083093 2.125351 2.627404 3.942208 3.293499 13 H 3.483062 2.091295 1.073340 4.328409 4.154389 14 H 2.753957 2.092043 1.074854 3.985845 3.895186 15 H 3.701005 3.895186 3.985845 1.074854 2.092043 16 H 4.407734 4.154389 4.328409 1.073340 2.091295 6 7 8 9 10 6 C 0.000000 7 H 2.189089 0.000000 8 H 3.035969 2.467723 0.000000 9 H 2.206340 3.518774 2.750784 0.000000 10 H 1.083093 2.868618 3.945191 3.054228 0.000000 11 H 1.084250 2.287390 3.518774 2.467723 1.744503 12 H 2.181164 1.744503 3.054228 3.945191 2.267071 13 H 4.407734 4.153129 2.413365 4.303351 4.909625 14 H 3.701005 3.616224 3.040278 4.458604 3.844761 15 H 2.753957 4.682011 4.458604 3.040278 2.452875 16 H 3.483062 5.272995 4.303351 2.413365 3.693533 11 12 13 14 15 11 H 0.000000 12 H 2.868618 0.000000 13 H 5.272995 3.693533 0.000000 14 H 4.682011 2.452875 1.824722 0.000000 15 H 3.616224 3.844761 4.601403 3.866482 0.000000 16 H 4.153129 4.909625 4.614865 4.601403 1.824722 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0516799 2.5987662 1.9593289 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1285117822 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) = -231.681649203 A.U. after 10 cycles Convg = 0.2548D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D+01 2.19D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-03 1.68D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-05 9.19D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-07 5.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-10 3.73D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D-15 1.22D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000314482 -0.000019400 0.000112472 2 6 -0.000488420 0.000125393 0.000089210 3 6 0.000768729 0.001642270 -0.000166127 4 6 0.000768729 -0.001642271 -0.000166127 5 6 -0.000488420 -0.000125393 0.000089210 6 6 -0.000314482 0.000019400 0.000112472 7 1 -0.000024045 -0.000002691 0.000011461 8 1 -0.000101069 -0.000089905 0.000151820 9 1 -0.000101069 0.000089905 0.000151820 10 1 -0.000031136 -0.000002329 0.000005456 11 1 -0.000024045 0.000002691 0.000011461 12 1 -0.000031136 0.000002329 0.000005456 13 1 0.000054972 0.000155361 -0.000019245 14 1 0.000135450 0.000249863 -0.000185047 15 1 0.000135450 -0.000249863 -0.000185047 16 1 0.000054972 -0.000155361 -0.000019245 ------------------------------------------------------------------- Cartesian Forces: Max 0.001642271 RMS 0.000401838 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 10.16752 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.141504 0.790234 0.225544 2 6 0 -0.065744 1.396386 -0.449260 3 6 0 -1.084016 1.929503 0.190476 4 6 0 -1.084016 -1.929503 0.190476 5 6 0 -0.065744 -1.396386 -0.449260 6 6 0 1.141504 -0.790234 0.225544 7 1 0 2.041542 1.143359 -0.265433 8 1 0 -0.075711 1.357927 -1.524659 9 1 0 -0.075711 -1.357927 -1.524659 10 1 0 1.180744 -1.133952 1.251901 11 1 0 2.041542 -1.143359 -0.265433 12 1 0 1.180744 1.133952 1.251901 13 1 0 -1.931401 2.333676 -0.329760 14 1 0 -1.116877 1.977354 1.263730 15 1 0 -1.116877 -1.977354 1.263730 16 1 0 -1.931401 -2.333676 -0.329760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510043 0.000000 3 C 2.500420 1.315429 0.000000 4 C 3.514418 3.536620 3.859005 0.000000 5 C 2.587299 2.792773 3.536620 1.315429 0.000000 6 C 1.580468 2.587299 3.514418 2.500420 1.510043 7 H 1.084355 2.130369 3.254994 4.406750 3.305262 8 H 2.206150 1.076132 2.070040 3.842599 2.956827 9 H 3.026453 2.956827 3.842599 2.070040 1.076132 10 H 2.181155 3.293978 3.954808 2.624625 2.125218 11 H 2.188587 3.305262 4.406750 3.254994 2.130369 12 H 1.083092 2.125218 2.624625 3.954808 3.293978 13 H 3.483291 2.091284 1.073342 4.377602 4.172328 14 H 2.754518 2.092066 1.074822 4.051726 3.927002 15 H 3.719900 3.927002 4.051726 1.074822 2.092066 16 H 4.417003 4.172328 4.377602 1.073342 2.091284 6 7 8 9 10 6 C 0.000000 7 H 2.188587 0.000000 8 H 3.026453 2.472742 0.000000 9 H 2.206150 3.510676 2.715854 0.000000 10 H 1.083092 2.868697 3.936677 3.055835 0.000000 11 H 1.084355 2.286719 3.510676 2.472742 1.744524 12 H 2.181155 1.744524 3.055835 3.936677 2.267904 13 H 4.417003 4.147924 2.413184 4.301082 4.920522 14 H 3.719900 3.606868 3.040202 4.470262 3.867742 15 H 2.754518 4.696042 4.470262 3.040202 2.447555 16 H 3.483291 5.279980 4.301082 2.413184 3.691400 11 12 13 14 15 11 H 0.000000 12 H 2.868697 0.000000 13 H 5.279980 3.691400 0.000000 14 H 4.696042 2.447555 1.824726 0.000000 15 H 3.606868 3.867742 4.667723 3.954709 0.000000 16 H 4.147924 4.920522 4.667351 4.667723 1.824726 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0947955 2.5627796 1.9447221 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9095248072 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) = -231.681901997 A.U. after 10 cycles Convg = 0.2434D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D+01 2.17D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-01 1.23D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-03 1.67D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-05 9.22D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-07 6.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-10 3.68D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-15 1.22D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000292199 -0.000014984 0.000097479 2 6 -0.000458716 0.000164164 0.000104495 3 6 0.000716478 0.001451040 -0.000166434 4 6 0.000716478 -0.001451040 -0.000166434 5 6 -0.000458716 -0.000164164 0.000104495 6 6 -0.000292198 0.000014984 0.000097478 7 1 -0.000022491 -0.000002963 0.000009361 8 1 -0.000091745 -0.000067508 0.000140956 9 1 -0.000091745 0.000067508 0.000140956 10 1 -0.000027046 -0.000001483 0.000004769 11 1 -0.000022491 0.000002963 0.000009361 12 1 -0.000027046 0.000001483 0.000004769 13 1 0.000052568 0.000140438 -0.000018586 14 1 0.000123151 0.000212097 -0.000172041 15 1 0.000123151 -0.000212097 -0.000172041 16 1 0.000052568 -0.000140438 -0.000018586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001451040 RMS 0.000361521 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 10.45808 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136796 0.789957 0.226967 2 6 0 -0.069290 1.397240 -0.448919 3 6 0 -1.076172 1.953989 0.188795 4 6 0 -1.076172 -1.953989 0.188795 5 6 0 -0.069290 -1.397240 -0.448919 6 6 0 1.136796 -0.789957 0.226967 7 1 0 2.037161 1.142927 -0.263754 8 1 0 -0.087033 1.342005 -1.523446 9 1 0 -0.087033 -1.342005 -1.523446 10 1 0 1.175606 -1.134293 1.253135 11 1 0 2.037161 -1.142927 -0.263754 12 1 0 1.175606 1.134293 1.253135 13 1 0 -1.921874 2.360465 -0.332390 14 1 0 -1.100679 2.020492 1.261249 15 1 0 -1.100679 -2.020492 1.261249 16 1 0 -1.921874 -2.360465 -0.332390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510052 0.000000 3 C 2.500731 1.315470 0.000000 4 C 3.525326 3.556856 3.907978 0.000000 5 C 2.587527 2.794479 3.556856 1.315470 0.000000 6 C 1.579914 2.587527 3.525326 2.500731 1.510052 7 H 1.084460 2.129811 3.248917 4.414582 3.305127 8 H 2.206006 1.076092 2.069949 3.843662 2.942513 9 H 3.017775 2.942513 3.843662 2.069949 1.076092 10 H 2.181115 3.294755 3.967469 2.622065 2.125063 11 H 2.188037 3.305127 4.414582 3.248917 2.129811 12 H 1.083094 2.125063 2.622065 3.967469 3.294755 13 H 3.483510 2.091280 1.073345 4.427343 4.191181 14 H 2.755041 2.092100 1.074793 4.116704 3.958450 15 H 3.738269 3.958450 4.116704 1.074793 2.092100 16 H 4.426455 4.191181 4.427343 1.073345 2.091280 6 7 8 9 10 6 C 0.000000 7 H 2.188037 0.000000 8 H 3.017775 2.477631 0.000000 9 H 2.206006 3.503414 2.684009 0.000000 10 H 1.083094 2.868617 3.928830 3.057254 0.000000 11 H 1.084460 2.285854 3.503414 2.477631 1.744507 12 H 2.181115 1.744507 3.057254 3.928830 2.268585 13 H 4.426455 4.142592 2.412990 4.300412 4.931694 14 H 3.738269 3.597471 3.040123 4.482007 3.890270 15 H 2.755041 4.709447 4.482007 3.040123 2.442722 16 H 3.483510 5.287006 4.300412 2.412990 3.689414 11 12 13 14 15 11 H 0.000000 12 H 2.868617 0.000000 13 H 5.287006 3.689414 0.000000 14 H 4.709447 2.442722 1.824727 0.000000 15 H 3.597471 3.890270 4.733585 4.040983 0.000000 16 H 4.142592 4.931694 4.720931 4.733585 1.824727 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.1401369 2.5268475 1.9298207 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6855218224 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) = -231.682125984 A.U. after 10 cycles Convg = 0.2325D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D+01 2.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-03 1.66D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 9.32D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-07 5.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-10 3.63D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-15 1.20D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000268455 -0.000010994 0.000084339 2 6 -0.000429035 0.000191818 0.000114644 3 6 0.000663397 0.001264802 -0.000164186 4 6 0.000663397 -0.001264803 -0.000164186 5 6 -0.000429035 -0.000191817 0.000114644 6 6 -0.000268455 0.000010994 0.000084339 7 1 -0.000020788 -0.000003093 0.000007633 8 1 -0.000082908 -0.000048759 0.000130600 9 1 -0.000082908 0.000048759 0.000130600 10 1 -0.000023375 -0.000000783 0.000004140 11 1 -0.000020788 0.000003093 0.000007633 12 1 -0.000023375 0.000000783 0.000004140 13 1 0.000049849 0.000124949 -0.000017731 14 1 0.000111316 0.000177603 -0.000159438 15 1 0.000111316 -0.000177603 -0.000159438 16 1 0.000049849 -0.000124949 -0.000017731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264803 RMS 0.000322440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 10.74867 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.131912 0.789701 0.228343 2 6 0 -0.072888 1.398585 -0.448431 3 6 0 -1.068131 1.978474 0.187023 4 6 0 -1.068131 -1.978474 0.187023 5 6 0 -0.072888 -1.398585 -0.448431 6 6 0 1.131912 -0.789701 0.228343 7 1 0 2.032623 1.142407 -0.262161 8 1 0 -0.098432 1.327465 -1.521825 9 1 0 -0.098432 -1.327465 -1.521825 10 1 0 1.170492 -1.134564 1.254346 11 1 0 2.032623 -1.142407 -0.262161 12 1 0 1.170492 1.134564 1.254346 13 1 0 -1.911979 2.387701 -0.335020 14 1 0 -1.084252 2.062708 1.258364 15 1 0 -1.084252 -2.062708 1.258364 16 1 0 -1.911979 -2.387701 -0.335020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510068 0.000000 3 C 2.501015 1.315516 0.000000 4 C 3.536198 3.577547 3.956949 0.000000 5 C 2.588081 2.797170 3.577547 1.315516 0.000000 6 C 1.579403 2.588081 3.536198 2.501015 1.510068 7 H 1.084563 2.129202 3.242754 4.422256 3.305226 8 H 2.205907 1.076051 2.069853 3.845740 2.929877 9 H 3.009855 2.929877 3.845740 2.069853 1.076051 10 H 2.181047 3.295799 3.980153 2.619694 2.124888 11 H 2.187446 3.305226 4.422256 3.242754 2.129202 12 H 1.083098 2.124888 2.619694 3.980153 3.295799 13 H 3.483712 2.091283 1.073347 4.477510 4.210829 14 H 2.755516 2.092143 1.074768 4.180811 3.989555 15 H 3.756136 3.989555 4.180811 1.074768 2.092143 16 H 4.436049 4.210829 4.477510 1.073347 2.091283 6 7 8 9 10 6 C 0.000000 7 H 2.187446 0.000000 8 H 3.009855 2.482417 0.000000 9 H 2.205907 3.496915 2.654930 0.000000 10 H 1.083098 2.868390 3.921592 3.058513 0.000000 11 H 1.084563 2.284814 3.496915 2.482417 1.744456 12 H 2.181047 1.744456 3.058513 3.921592 2.269128 13 H 4.436049 4.137143 2.412790 4.301153 4.943082 14 H 3.756136 3.588016 3.040045 4.493836 3.912344 15 H 2.755516 4.722252 4.493836 3.040045 2.438306 16 H 3.483712 5.294040 4.301153 2.412790 3.687555 11 12 13 14 15 11 H 0.000000 12 H 2.868390 0.000000 13 H 5.294040 3.687555 0.000000 14 H 4.722252 2.438306 1.824726 0.000000 15 H 3.588016 3.912344 4.798973 4.125415 0.000000 16 H 4.137143 4.943082 4.775402 4.798973 1.824726 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.1877039 2.4910932 1.9146984 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4576043528 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) = -231.682322372 A.U. after 10 cycles Convg = 0.2228D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.14D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-01 1.21D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-03 1.65D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.95D-05 9.37D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-07 5.95D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-10 3.57D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-12 2.12D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-15 1.19D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243172 -0.000007481 0.000072841 2 6 -0.000400181 0.000209149 0.000120725 3 6 0.000610187 0.001084118 -0.000159948 4 6 0.000610187 -0.001084118 -0.000159948 5 6 -0.000400181 -0.000209149 0.000120725 6 6 -0.000243172 0.000007481 0.000072841 7 1 -0.000018958 -0.000003099 0.000006184 8 1 -0.000074663 -0.000033248 0.000121446 9 1 -0.000074663 0.000033248 0.000121446 10 1 -0.000020020 -0.000000235 0.000003547 11 1 -0.000018958 0.000003099 0.000006184 12 1 -0.000020020 0.000000235 0.000003547 13 1 0.000046743 0.000109117 -0.000016723 14 1 0.000100065 0.000146168 -0.000148073 15 1 0.000100065 -0.000146168 -0.000148073 16 1 0.000046743 -0.000109117 -0.000016723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084118 RMS 0.000284759 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 11.03926 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.126858 0.789465 0.229682 2 6 0 -0.076546 1.400360 -0.447813 3 6 0 -1.059893 2.002926 0.185164 4 6 0 -1.059893 -2.002926 0.185164 5 6 0 -0.076546 -1.400360 -0.447813 6 6 0 1.126858 -0.789465 0.229682 7 1 0 2.027935 1.141809 -0.260637 8 1 0 -0.109944 1.314128 -1.519840 9 1 0 -0.109944 -1.314128 -1.519840 10 1 0 1.165383 -1.134776 1.255542 11 1 0 2.027935 -1.141809 -0.260637 12 1 0 1.165383 1.134776 1.255542 13 1 0 -1.901737 2.415272 -0.337662 14 1 0 -1.067566 2.104071 1.255113 15 1 0 -1.067566 -2.104071 1.255113 16 1 0 -1.901737 -2.415272 -0.337662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510090 0.000000 3 C 2.501269 1.315567 0.000000 4 C 3.547014 3.598608 4.005851 0.000000 5 C 2.588921 2.800719 3.598608 1.315567 0.000000 6 C 1.578930 2.588921 3.547014 2.501269 1.510090 7 H 1.084666 2.128549 3.236502 4.429760 3.305525 8 H 2.205851 1.076008 2.069755 3.848673 2.918698 9 H 3.002601 2.918698 3.848673 2.069755 1.076008 10 H 2.180957 3.297077 3.992835 2.617488 2.124697 11 H 2.186818 3.305525 4.429760 3.236502 2.128549 12 H 1.083103 2.124697 2.617488 3.992835 3.297077 13 H 3.483894 2.091292 1.073349 4.527971 4.231135 14 H 2.755938 2.092197 1.074746 4.244087 4.020337 15 H 3.773534 4.020337 4.244087 1.074746 2.092197 16 H 4.445741 4.231135 4.527971 1.073349 2.091292 6 7 8 9 10 6 C 0.000000 7 H 2.186818 0.000000 8 H 3.002601 2.487129 0.000000 9 H 2.205851 3.491095 2.628256 0.000000 10 H 1.083103 2.868036 3.914886 3.059636 0.000000 11 H 1.084666 2.283617 3.491095 2.487129 1.744375 12 H 2.180957 1.744375 3.059636 3.914886 2.269551 13 H 4.445741 4.131581 2.412589 4.303080 4.954631 14 H 3.773534 3.578488 3.039969 4.505717 3.933979 15 H 2.755938 4.734487 4.505717 3.039969 2.434255 16 H 3.483894 5.301045 4.303080 2.412589 3.685810 11 12 13 14 15 11 H 0.000000 12 H 2.868036 0.000000 13 H 5.301045 3.685810 0.000000 14 H 4.734487 2.434255 1.824724 0.000000 15 H 3.578488 3.933979 4.863871 4.208143 0.000000 16 H 4.131581 4.954631 4.830545 4.863871 1.824724 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.2374939 2.4556449 1.8994301 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2270890355 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) = -231.682492304 A.U. after 10 cycles Convg = 0.2146D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-05 9.39D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 5.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-10 3.51D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-12 2.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-15 1.17D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000216483 -0.000004445 0.000062695 2 6 -0.000372349 0.000217734 0.000123622 3 6 0.000557126 0.000909581 -0.000154110 4 6 0.000557126 -0.000909581 -0.000154110 5 6 -0.000372349 -0.000217734 0.000123622 6 6 -0.000216483 0.000004445 0.000062695 7 1 -0.000017020 -0.000003001 0.000004948 8 1 -0.000066969 -0.000020420 0.000113665 9 1 -0.000066969 0.000020420 0.000113665 10 1 -0.000016904 0.000000180 0.000002979 11 1 -0.000017021 0.000003001 0.000004948 12 1 -0.000016904 -0.000000180 0.000002979 13 1 0.000043230 0.000093208 -0.000015607 14 1 0.000089369 0.000117454 -0.000138191 15 1 0.000089369 -0.000117454 -0.000138191 16 1 0.000043230 -0.000093208 -0.000015607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000909581 RMS 0.000248642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 11.32981 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.121645 0.789247 0.230996 2 6 0 -0.080268 1.402499 -0.447073 3 6 0 -1.051455 2.027312 0.183220 4 6 0 -1.051455 -2.027312 0.183220 5 6 0 -0.080268 -1.402499 -0.447073 6 6 0 1.121645 -0.789247 0.230996 7 1 0 2.023103 1.141141 -0.259171 8 1 0 -0.121608 1.301818 -1.517520 9 1 0 -0.121608 -1.301818 -1.517520 10 1 0 1.160271 -1.134937 1.256730 11 1 0 2.023103 -1.141141 -0.259171 12 1 0 1.160271 1.134937 1.256730 13 1 0 -1.891172 2.443075 -0.340325 14 1 0 -1.050590 2.144655 1.251521 15 1 0 -1.050590 -2.144655 1.251521 16 1 0 -1.891172 -2.443075 -0.340325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510117 0.000000 3 C 2.501490 1.315623 0.000000 4 C 3.557759 3.619955 4.054624 0.000000 5 C 2.590005 2.804999 3.619955 1.315623 0.000000 6 C 1.578494 2.590005 3.557759 2.501490 1.510117 7 H 1.084767 2.127859 3.230157 4.437084 3.305992 8 H 2.205836 1.075966 2.069655 3.852303 2.908762 9 H 2.995920 2.908762 3.852303 2.069655 1.075966 10 H 2.180850 3.298555 4.005493 2.615433 2.124494 11 H 2.186159 3.305992 4.437084 3.230157 2.127859 12 H 1.083109 2.124494 2.615433 4.005493 3.298555 13 H 3.484052 2.091307 1.073351 4.578600 4.251965 14 H 2.756304 2.092258 1.074727 4.306574 4.050809 15 H 3.790496 4.050809 4.306574 1.074727 2.092258 16 H 4.455489 4.251965 4.578600 1.073351 2.091307 6 7 8 9 10 6 C 0.000000 7 H 2.186159 0.000000 8 H 2.995920 2.491795 0.000000 9 H 2.205836 3.485868 2.603636 0.000000 10 H 1.083109 2.867572 3.908638 3.060641 0.000000 11 H 1.084767 2.282283 3.485868 2.491795 1.744269 12 H 2.180850 1.744269 3.060641 3.908638 2.269875 13 H 4.455489 4.125913 2.412387 4.305969 4.966292 14 H 3.790496 3.568868 3.039897 4.517607 3.955207 15 H 2.756304 4.746182 4.517607 3.039897 2.430528 16 H 3.484052 5.307988 4.305969 2.412387 3.684171 11 12 13 14 15 11 H 0.000000 12 H 2.867572 0.000000 13 H 5.307988 3.684171 0.000000 14 H 4.746182 2.430528 1.824721 0.000000 15 H 3.568868 3.955207 4.928268 4.289311 0.000000 16 H 4.125913 4.966292 4.886150 4.928268 1.824721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.2895079 2.4206190 1.8840835 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9952563022 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) = -231.682636866 A.U. after 10 cycles Convg = 0.2078D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D+01 2.10D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-01 1.19D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-03 1.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-05 9.38D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-07 5.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-10 3.45D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 2.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-15 1.15D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188621 -0.000001848 0.000053604 2 6 -0.000345474 0.000219416 0.000124035 3 6 0.000504313 0.000741592 -0.000146946 4 6 0.000504313 -0.000741592 -0.000146946 5 6 -0.000345474 -0.000219416 0.000124035 6 6 -0.000188621 0.000001848 0.000053604 7 1 -0.000014992 -0.000002821 0.000003878 8 1 -0.000059721 -0.000009709 0.000107171 9 1 -0.000059721 0.000009709 0.000107171 10 1 -0.000013975 0.000000486 0.000002425 11 1 -0.000014992 0.000002821 0.000003878 12 1 -0.000013975 -0.000000486 0.000002425 13 1 0.000039334 0.000077455 -0.000014422 14 1 0.000079136 0.000091078 -0.000129745 15 1 0.000079136 -0.000091078 -0.000129745 16 1 0.000039334 -0.000077455 -0.000014422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741592 RMS 0.000214278 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 11.62041 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.116280 0.789045 0.232292 2 6 0 -0.084066 1.404949 -0.446220 3 6 0 -1.042814 2.051619 0.181186 4 6 0 -1.042814 -2.051619 0.181186 5 6 0 -0.084066 -1.404949 -0.446220 6 6 0 1.116280 -0.789045 0.232292 7 1 0 2.018127 1.140413 -0.257757 8 1 0 -0.133466 1.290374 -1.514884 9 1 0 -0.133466 -1.290374 -1.514884 10 1 0 1.155146 -1.135058 1.257917 11 1 0 2.018127 -1.140413 -0.257757 12 1 0 1.155146 1.135058 1.257917 13 1 0 -1.880300 2.471033 -0.343023 14 1 0 -1.033288 2.184547 1.247603 15 1 0 -1.033288 -2.184547 1.247603 16 1 0 -1.880300 -2.471033 -0.343023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510148 0.000000 3 C 2.501678 1.315682 0.000000 4 C 3.568427 3.641524 4.103237 0.000000 5 C 2.591297 2.809897 3.641524 1.315682 0.000000 6 C 1.578091 2.591297 3.568427 2.501678 1.510148 7 H 1.084867 2.127137 3.223713 4.444221 3.306600 8 H 2.205860 1.075922 2.069555 3.856486 2.899870 9 H 2.989728 2.899870 3.856486 2.069555 1.075922 10 H 2.180731 3.300207 4.018120 2.613515 2.124281 11 H 2.185472 3.306600 4.444221 3.223713 2.127137 12 H 1.083116 2.124281 2.613515 4.018120 3.300207 13 H 3.484187 2.091326 1.073353 4.629314 4.273212 14 H 2.756614 2.092327 1.074712 4.368344 4.080997 15 H 3.807065 4.080997 4.368344 1.074712 2.092327 16 H 4.465265 4.273212 4.629314 1.073353 2.091326 6 7 8 9 10 6 C 0.000000 7 H 2.185472 0.000000 8 H 2.989728 2.496440 0.000000 9 H 2.205860 3.481157 2.580749 0.000000 10 H 1.083116 2.867014 3.902777 3.061546 0.000000 11 H 1.084867 2.280826 3.481157 2.496440 1.744142 12 H 2.180731 1.744142 3.061546 3.902777 2.270116 13 H 4.465265 4.120140 2.412186 4.309625 4.978035 14 H 3.807065 3.559137 3.039828 4.529469 3.976069 15 H 2.756614 4.757373 4.529469 3.039828 2.427092 16 H 3.484187 5.314842 4.309625 2.412186 3.682631 11 12 13 14 15 11 H 0.000000 12 H 2.867014 0.000000 13 H 5.314842 3.682631 0.000000 14 H 4.757373 2.427092 1.824718 0.000000 15 H 3.559137 3.976069 4.992188 4.369093 0.000000 16 H 4.120140 4.978035 4.942065 4.992188 1.824718 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.3437841 2.3860922 1.8687070 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7630767480 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) = -231.682757146 A.U. after 10 cycles Convg = 0.2022D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.08D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-01 1.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.24D-03 1.61D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-05 9.35D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 5.70D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-10 3.38D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-15 1.13D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159817 0.000000369 0.000045314 2 6 -0.000319574 0.000216036 0.000122580 3 6 0.000451906 0.000580098 -0.000138723 4 6 0.000451906 -0.000580098 -0.000138723 5 6 -0.000319574 -0.000216036 0.000122580 6 6 -0.000159817 -0.000000369 0.000045314 7 1 -0.000012885 -0.000002577 0.000002940 8 1 -0.000052820 -0.000000597 0.000101861 9 1 -0.000052820 0.000000597 0.000101861 10 1 -0.000011193 0.000000712 0.000001878 11 1 -0.000012885 0.000002577 0.000002940 12 1 -0.000011193 -0.000000712 0.000001878 13 1 0.000035108 0.000062013 -0.000013198 14 1 0.000069276 0.000066641 -0.000122652 15 1 0.000069276 -0.000066641 -0.000122652 16 1 0.000035108 -0.000062013 -0.000013198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580098 RMS 0.000181935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 11.91096 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.110772 0.788858 0.233579 2 6 0 -0.087944 1.407659 -0.445259 3 6 0 -1.033972 2.075819 0.179061 4 6 0 -1.033972 -2.075819 0.179061 5 6 0 -0.087944 -1.407659 -0.445259 6 6 0 1.110772 -0.788858 0.233579 7 1 0 2.013013 1.139631 -0.256388 8 1 0 -0.145550 1.279672 -1.511943 9 1 0 -0.145550 -1.279672 -1.511943 10 1 0 1.150007 -1.135146 1.259106 11 1 0 2.013013 -1.139631 -0.256388 12 1 0 1.150007 1.135146 1.259106 13 1 0 -1.869143 2.499065 -0.345762 14 1 0 -1.015637 2.223793 1.243367 15 1 0 -1.015637 -2.223793 1.243367 16 1 0 -1.869143 -2.499065 -0.345762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510184 0.000000 3 C 2.501832 1.315743 0.000000 4 C 3.579004 3.663245 4.151638 0.000000 5 C 2.592765 2.815319 3.663245 1.315743 0.000000 6 C 1.577717 2.592765 3.579004 2.501832 1.510184 7 H 1.084965 2.126390 3.217170 4.451163 3.307322 8 H 2.205921 1.075878 2.069453 3.861102 2.891865 9 H 2.983958 2.891865 3.861102 2.069453 1.075878 10 H 2.180604 3.302005 4.030701 2.611728 2.124063 11 H 2.184761 3.307322 4.451163 3.217170 2.126390 12 H 1.083124 2.124063 2.611728 4.030701 3.302005 13 H 3.484298 2.091348 1.073354 4.680012 4.294772 14 H 2.756868 2.092402 1.074699 4.429418 4.110902 15 H 3.823265 4.110902 4.429418 1.074699 2.092402 16 H 4.475039 4.294772 4.680012 1.073354 2.091348 6 7 8 9 10 6 C 0.000000 7 H 2.184761 0.000000 8 H 2.983958 2.501084 0.000000 9 H 2.205921 3.476900 2.559344 0.000000 10 H 1.083124 2.866376 3.897245 3.062362 0.000000 11 H 1.084965 2.279262 3.476900 2.501084 1.743996 12 H 2.180604 1.743996 3.062362 3.897245 2.270291 13 H 4.475039 4.114266 2.411985 4.313885 4.989825 14 H 3.823265 3.549281 3.039761 4.541260 3.996590 15 H 2.756868 4.768082 4.541260 3.039761 2.423926 16 H 3.484298 5.321582 4.313885 2.411985 3.681188 11 12 13 14 15 11 H 0.000000 12 H 2.866376 0.000000 13 H 5.321582 3.681188 0.000000 14 H 4.768082 2.423926 1.824713 0.000000 15 H 3.549281 3.996590 5.055610 4.447586 0.000000 16 H 4.114266 4.989825 4.998131 5.055610 1.824713 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.4003348 2.3521453 1.8533493 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5315027595 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) = -231.682854071 A.U. after 10 cycles Convg = 0.1974D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D+01 2.06D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-01 1.17D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-05 9.30D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-10 3.32D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-15 1.11D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130276 0.000002252 0.000037609 2 6 -0.000294120 0.000208745 0.000119475 3 6 0.000399524 0.000425281 -0.000129452 4 6 0.000399524 -0.000425281 -0.000129452 5 6 -0.000294120 -0.000208745 0.000119475 6 6 -0.000130275 -0.000002252 0.000037609 7 1 -0.000010711 -0.000002282 0.000002113 8 1 -0.000046121 0.000007251 0.000097360 9 1 -0.000046121 -0.000007251 0.000097360 10 1 -0.000008535 0.000000880 0.000001337 11 1 -0.000010711 0.000002282 0.000002113 12 1 -0.000008535 -0.000000880 0.000001337 13 1 0.000030596 0.000047001 -0.000011940 14 1 0.000059643 0.000043895 -0.000116502 15 1 0.000059643 -0.000043895 -0.000116502 16 1 0.000030596 -0.000047001 -0.000011940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425281 RMS 0.000151958 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 12.20157 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.105125 0.788685 0.234863 2 6 0 -0.091911 1.410593 -0.444191 3 6 0 -1.024922 2.099908 0.176842 4 6 0 -1.024922 -2.099908 0.176842 5 6 0 -0.091911 -1.410593 -0.444191 6 6 0 1.105125 -0.788685 0.234863 7 1 0 2.007760 1.138800 -0.255063 8 1 0 -0.157893 1.269599 -1.508702 9 1 0 -0.157893 -1.269599 -1.508702 10 1 0 1.144850 -1.135206 1.260301 11 1 0 2.007760 -1.138800 -0.255063 12 1 0 1.144850 1.135206 1.260301 13 1 0 -1.857709 2.527127 -0.348552 14 1 0 -0.997608 2.262463 1.238815 15 1 0 -0.997608 -2.262463 1.238815 16 1 0 -1.857709 -2.527127 -0.348552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510225 0.000000 3 C 2.501954 1.315807 0.000000 4 C 3.589490 3.685079 4.199815 0.000000 5 C 2.594385 2.821187 3.685079 1.315807 0.000000 6 C 1.577370 2.594385 3.589490 2.501954 1.510225 7 H 1.085062 2.125620 3.210519 4.457907 3.308141 8 H 2.206017 1.075833 2.069351 3.866055 2.884609 9 H 2.978552 2.884609 3.866055 2.069351 1.075833 10 H 2.180472 3.303932 4.043236 2.610066 2.123843 11 H 2.184028 3.308141 4.457907 3.210519 2.125620 12 H 1.083133 2.123843 2.610066 4.043236 3.303932 13 H 3.484386 2.091373 1.073355 4.730647 4.316577 14 H 2.757069 2.092482 1.074689 4.489856 4.140548 15 H 3.839129 4.140548 4.489856 1.074689 2.092482 16 H 4.484794 4.316577 4.730647 1.073355 2.091373 6 7 8 9 10 6 C 0.000000 7 H 2.184028 0.000000 8 H 2.978552 2.505748 0.000000 9 H 2.206017 3.473047 2.539199 0.000000 10 H 1.083133 2.865667 3.891993 3.063100 0.000000 11 H 1.085062 2.277601 3.473047 2.505748 1.743834 12 H 2.180472 1.743834 3.063100 3.891993 2.270412 13 H 4.484794 4.108290 2.411784 4.318618 5.001645 14 H 3.839129 3.539284 3.039696 4.552959 4.016807 15 H 2.757069 4.778337 4.552959 3.039696 2.421012 16 H 3.484386 5.328191 4.318618 2.411784 3.679839 11 12 13 14 15 11 H 0.000000 12 H 2.865667 0.000000 13 H 5.328191 3.679839 0.000000 14 H 4.778337 2.421012 1.824707 0.000000 15 H 3.539284 4.016807 5.118562 4.524925 0.000000 16 H 4.108290 5.001645 5.054254 5.118562 1.824707 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4592218 2.3188150 1.8380379 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3010933314 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) = -231.682928569 A.U. after 10 cycles Convg = 0.1934D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D+01 2.04D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-01 1.16D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-05 9.22D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-07 5.77D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-10 3.25D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.24D-15 1.08D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100133 0.000003859 0.000030336 2 6 -0.000269201 0.000198785 0.000115113 3 6 0.000347322 0.000276695 -0.000119327 4 6 0.000347322 -0.000276695 -0.000119327 5 6 -0.000269201 -0.000198785 0.000115113 6 6 -0.000100133 -0.000003859 0.000030335 7 1 -0.000008476 -0.000001948 0.000001380 8 1 -0.000039562 0.000014167 0.000093616 9 1 -0.000039562 -0.000014167 0.000093616 10 1 -0.000005980 0.000001007 0.000000796 11 1 -0.000008476 0.000001948 0.000001380 12 1 -0.000005980 -0.000001007 0.000000796 13 1 0.000025853 0.000032463 -0.000010664 14 1 0.000050177 0.000022535 -0.000111250 15 1 0.000050177 -0.000022535 -0.000111250 16 1 0.000025853 -0.000032463 -0.000010664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347322 RMS 0.000125085 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 12.49203 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.099350 0.788524 0.236148 2 6 0 -0.095968 1.413716 -0.443020 3 6 0 -1.015672 2.123855 0.174528 4 6 0 -1.015672 -2.123855 0.174528 5 6 0 -0.095968 -1.413716 -0.443020 6 6 0 1.099350 -0.788524 0.236148 7 1 0 2.002374 1.137927 -0.253780 8 1 0 -0.170511 1.260077 -1.505167 9 1 0 -0.170511 -1.260077 -1.505167 10 1 0 1.139678 -1.135245 1.261505 11 1 0 2.002374 -1.137927 -0.253780 12 1 0 1.139678 1.135245 1.261505 13 1 0 -1.846020 2.555152 -0.351397 14 1 0 -0.979192 2.300571 1.233952 15 1 0 -0.979192 -2.300571 1.233952 16 1 0 -1.846020 -2.555152 -0.351397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510271 0.000000 3 C 2.502044 1.315871 0.000000 4 C 3.599870 3.706970 4.247710 0.000000 5 C 2.596135 2.827432 3.706970 1.315871 0.000000 6 C 1.577048 2.596135 3.599870 2.502044 1.510271 7 H 1.085156 2.124832 3.203764 4.464445 3.309038 8 H 2.206148 1.075787 2.069247 3.871262 2.878000 9 H 2.973465 2.878000 3.871262 2.069247 1.075787 10 H 2.180337 3.305968 4.055710 2.608525 2.123622 11 H 2.183276 3.309038 4.464445 3.203764 2.124832 12 H 1.083143 2.123622 2.608525 4.055710 3.305968 13 H 3.484449 2.091400 1.073355 4.781127 4.338547 14 H 2.757215 2.092566 1.074681 4.549644 4.169922 15 H 3.854667 4.169922 4.549644 1.074681 2.092566 16 H 4.494506 4.338547 4.781127 1.073355 2.091400 6 7 8 9 10 6 C 0.000000 7 H 2.183276 0.000000 8 H 2.973465 2.510443 0.000000 9 H 2.206148 3.469557 2.520155 0.000000 10 H 1.083143 2.864898 3.886983 3.063765 0.000000 11 H 1.085156 2.275853 3.469557 2.510443 1.743658 12 H 2.180337 1.743658 3.063765 3.886983 2.270489 13 H 4.494506 4.102218 2.411583 4.323712 5.013469 14 H 3.854667 3.529140 3.039632 4.564532 4.036731 15 H 2.757215 4.788147 4.564532 3.039632 2.418337 16 H 3.484449 5.334650 4.323712 2.411583 3.678584 11 12 13 14 15 11 H 0.000000 12 H 2.864898 0.000000 13 H 5.334650 3.678584 0.000000 14 H 4.788147 2.418337 1.824701 0.000000 15 H 3.529140 4.036731 5.181000 4.601142 0.000000 16 H 4.102218 5.013469 5.110303 5.181000 1.824701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5204515 2.2861616 1.8228105 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0725536734 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) = -231.682981417 A.U. after 10 cycles Convg = 0.1903D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D+01 2.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-01 1.15D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-05 9.14D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 5.86D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-10 3.28D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-15 1.06D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069502 0.000005216 0.000023356 2 6 -0.000244200 0.000186587 0.000109451 3 6 0.000294776 0.000134464 -0.000108220 4 6 0.000294776 -0.000134464 -0.000108220 5 6 -0.000244201 -0.000186587 0.000109451 6 6 -0.000069502 -0.000005216 0.000023356 7 1 -0.000006185 -0.000001581 0.000000731 8 1 -0.000033022 0.000020294 0.000090274 9 1 -0.000033022 -0.000020294 0.000090274 10 1 -0.000003519 0.000001104 0.000000255 11 1 -0.000006185 0.000001581 0.000000731 12 1 -0.000003519 -0.000001104 0.000000255 13 1 0.000020899 0.000018451 -0.000009355 14 1 0.000040753 0.000002452 -0.000106491 15 1 0.000040753 -0.000002452 -0.000106491 16 1 0.000020899 -0.000018451 -0.000009355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294776 RMS 0.000102489 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 12.78253 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093448 0.788374 0.237440 2 6 0 -0.100123 1.417002 -0.441745 3 6 0 -1.006213 2.147666 0.172112 4 6 0 -1.006213 -2.147666 0.172112 5 6 0 -0.100123 -1.417002 -0.441745 6 6 0 1.093448 -0.788374 0.237440 7 1 0 1.996853 1.137013 -0.252535 8 1 0 -0.183437 1.251026 -1.501334 9 1 0 -0.183437 -1.251026 -1.501334 10 1 0 1.134486 -1.135265 1.262722 11 1 0 1.996853 -1.137013 -0.252535 12 1 0 1.134485 1.135265 1.262722 13 1 0 -1.834079 2.583118 -0.354304 14 1 0 -0.960360 2.338180 1.228771 15 1 0 -0.960360 -2.338180 1.228771 16 1 0 -1.834079 -2.583118 -0.354304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510323 0.000000 3 C 2.502103 1.315937 0.000000 4 C 3.610149 3.728898 4.295332 0.000000 5 C 2.597997 2.834003 3.728898 1.315937 0.000000 6 C 1.576748 2.597997 3.610149 2.502103 1.510323 7 H 1.085249 2.124030 3.196897 4.470777 3.310000 8 H 2.206313 1.075741 2.069142 3.876660 2.871941 9 H 2.968657 2.871941 3.876660 2.069142 1.075741 10 H 2.180201 3.308101 4.068127 2.607101 2.123403 11 H 2.182506 3.310000 4.470777 3.196897 2.124030 12 H 1.083153 2.123403 2.607101 4.068127 3.308101 13 H 3.484491 2.091429 1.073356 4.831438 4.360643 14 H 2.757311 2.092654 1.074675 4.608845 4.199050 15 H 3.869910 4.199051 4.608845 1.074675 2.092654 16 H 4.504168 4.360643 4.831438 1.073356 2.091429 6 7 8 9 10 6 C 0.000000 7 H 2.182506 0.000000 8 H 2.968657 2.515186 0.000000 9 H 2.206313 3.466395 2.502053 0.000000 10 H 1.083153 2.864076 3.882179 3.064364 0.000000 11 H 1.085249 2.274027 3.466395 2.515186 1.743469 12 H 2.180201 1.743469 3.064364 3.882179 2.270530 13 H 4.504168 4.096048 2.411382 4.329083 5.025288 14 H 3.869910 3.518832 3.039570 4.575969 4.056397 15 H 2.757311 4.797535 4.575969 3.039570 2.415892 16 H 3.484491 5.340952 4.329083 2.411382 3.677421 11 12 13 14 15 11 H 0.000000 12 H 2.864076 0.000000 13 H 5.340952 3.677421 0.000000 14 H 4.797535 2.415892 1.824693 0.000000 15 H 3.518832 4.056396 5.242966 4.676361 0.000000 16 H 4.096048 5.025287 5.166236 5.242965 1.824693 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5841148 2.2541900 1.8076782 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8461157645 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) = -231.683013402 A.U. after 10 cycles Convg = 0.1881D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D+01 1.99D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-03 1.55D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-05 9.20D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-07 5.93D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-10 3.33D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-15 1.03D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038445 0.000006377 0.000016588 2 6 -0.000219496 0.000173144 0.000102863 3 6 0.000242264 -0.000002178 -0.000096364 4 6 0.000242265 0.000002178 -0.000096363 5 6 -0.000219498 -0.000173144 0.000102863 6 6 -0.000038444 -0.000006377 0.000016586 7 1 -0.000003841 -0.000001189 0.000000153 8 1 -0.000026492 0.000025887 0.000087463 9 1 -0.000026493 -0.000025887 0.000087465 10 1 -0.000001133 0.000001183 -0.000000291 11 1 -0.000003841 0.000001189 0.000000153 12 1 -0.000001133 -0.000001183 -0.000000291 13 1 0.000015783 0.000004948 -0.000008032 14 1 0.000031361 -0.000016630 -0.000102380 15 1 0.000031361 0.000016630 -0.000102381 16 1 0.000015782 -0.000004948 -0.000008032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242265 RMS 0.000086515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 13.07312 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087264 0.788100 0.239641 2 6 0 -0.103805 1.420584 -0.440490 3 6 0 -0.996956 2.170578 0.169104 4 6 0 -0.996663 -2.170779 0.170211 5 6 0 -0.104725 -1.420082 -0.440317 6 6 0 1.087910 -0.788377 0.237775 7 1 0 1.991676 1.136859 -0.248589 8 1 0 -0.194730 1.243536 -1.497592 9 1 0 -0.197930 -1.241711 -1.497026 10 1 0 1.131505 -1.136584 1.262522 11 1 0 1.991026 -1.135322 -0.254130 12 1 0 1.127328 1.133958 1.265321 13 1 0 -1.821817 2.610511 -0.358305 14 1 0 -0.942826 2.373499 1.223029 15 1 0 -0.940408 -2.375093 1.223794 16 1 0 -1.822636 -2.609934 -0.356095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510384 0.000000 3 C 2.502037 1.315984 0.000000 4 C 3.619742 3.750738 4.341358 0.000000 5 C 2.599855 2.840666 3.749708 1.315995 0.000000 6 C 1.576478 2.599950 3.620331 2.502208 1.510377 7 H 1.085340 2.123291 3.189822 4.477279 3.312039 8 H 2.206560 1.075675 2.069022 3.883582 2.867192 9 H 2.964434 2.865823 3.880483 2.069014 1.075703 10 H 2.180057 3.311396 4.082061 2.606108 2.123274 11 H 2.181776 3.309939 4.476174 3.190379 2.123188 12 H 1.083163 2.123119 2.605543 4.078221 3.309120 13 H 3.484461 2.091470 1.073358 4.880670 4.381873 14 H 2.757138 2.092678 1.074646 4.664953 4.226156 15 H 3.884044 4.228109 4.666764 1.074684 2.092767 16 H 4.513209 4.382531 4.879639 1.073353 2.091425 6 7 8 9 10 6 C 0.000000 7 H 2.181714 0.000000 8 H 2.964006 2.520269 0.000000 9 H 2.206452 3.465626 2.485249 0.000000 10 H 1.083168 2.862148 3.878414 3.064890 0.000000 11 H 1.085338 2.272187 3.461602 2.519452 1.743276 12 H 2.180086 1.743281 3.064887 3.876941 2.270547 13 H 4.513786 4.089794 2.411226 4.332818 5.038840 14 H 3.884852 3.508026 3.039448 4.585119 4.077387 15 H 2.757530 4.806125 4.588730 3.039520 2.414172 16 H 3.484542 5.347803 4.336164 2.411104 3.676633 11 12 13 14 15 11 H 0.000000 12 H 2.864320 0.000000 13 H 5.346016 3.676116 0.000000 14 H 4.806382 2.413253 1.824669 0.000000 15 H 3.509216 4.073168 5.304353 4.748592 0.000000 16 H 4.090097 5.034680 5.220445 5.301161 1.824699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6484602 2.2237755 1.7930752 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6287532190 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) = -231.683025292 A.U. after 10 cycles Convg = 0.2229D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D+01 1.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-01 1.12D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-03 1.53D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-05 9.44D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-07 6.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.86D-10 3.37D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-15 1.00D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014309 0.000004914 0.000028910 2 6 -0.000167963 0.000150303 0.000088833 3 6 0.000169690 -0.000118862 -0.000092460 4 6 0.000192220 0.000125204 -0.000066498 5 6 -0.000201920 -0.000150863 0.000091910 6 6 0.000000935 -0.000009381 -0.000008711 7 1 -0.000001795 -0.000000023 0.000004949 8 1 -0.000015594 0.000027443 0.000067748 9 1 -0.000022304 -0.000031063 0.000094434 10 1 0.000004646 0.000000113 -0.000005673 11 1 -0.000003476 0.000002699 -0.000004194 12 1 -0.000002739 -0.000003331 0.000001155 13 1 0.000013393 -0.000008292 -0.000007980 14 1 0.000017970 -0.000030003 -0.000080783 15 1 0.000024043 0.000034857 -0.000107274 16 1 0.000007202 0.000006283 -0.000004365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201920 RMS 0.000076103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087147 0.788006 0.240336 2 6 0 -0.103389 1.420678 -0.440545 3 6 0 -0.997251 2.169736 0.168706 4 6 0 -0.996703 -2.170133 0.170626 5 6 0 -0.105050 -1.419764 -0.440208 6 6 0 1.088295 -0.788478 0.237018 7 1 0 1.992030 1.137480 -0.246501 8 1 0 -0.193324 1.244500 -1.497791 9 1 0 -0.199102 -1.241184 -1.496680 10 1 0 1.133324 -1.137596 1.261390 11 1 0 1.990850 -1.134730 -0.256387 12 1 0 1.125860 1.132954 1.266373 13 1 0 -1.821762 2.609795 -0.359104 14 1 0 -0.944072 2.371711 1.222759 15 1 0 -0.939678 -2.374637 1.223990 16 1 0 -1.823214 -2.608809 -0.355210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510381 0.000000 3 C 2.501805 1.315775 0.000000 4 C 3.619099 3.750395 4.339869 0.000000 5 C 2.599754 2.840443 3.748508 1.315757 0.000000 6 C 1.576488 2.599918 3.620111 2.502117 1.510373 7 H 1.085337 2.123356 3.189633 4.477368 3.312818 8 H 2.206598 1.075590 2.068712 3.884424 2.867852 9 H 2.964671 2.865326 3.878779 2.068580 1.075579 10 H 2.180052 3.312222 4.083106 2.606322 2.123353 11 H 2.181817 3.309058 4.475371 3.190591 2.123166 12 H 1.083162 2.123067 2.605263 4.076312 3.308161 13 H 3.484250 2.091276 1.073337 4.879451 4.380756 14 H 2.756651 2.092317 1.074547 4.662413 4.224299 15 H 3.883028 4.227821 4.665647 1.074546 2.092354 16 H 4.512563 4.381991 4.877621 1.073341 2.091205 6 7 8 9 10 6 C 0.000000 7 H 2.181707 0.000000 8 H 2.963968 2.520506 0.000000 9 H 2.206364 3.467283 2.485691 0.000000 10 H 1.083166 2.861308 3.879105 3.064807 0.000000 11 H 1.085332 2.272231 3.460121 2.519038 1.743275 12 H 2.180111 1.743290 3.064848 3.876406 2.270568 13 H 4.513541 4.089670 2.410902 4.330952 5.039987 14 H 3.884455 3.507527 3.039016 4.582940 4.078272 15 H 2.757297 4.805437 4.589476 3.038950 2.414333 16 H 3.484425 5.348139 4.337053 2.410621 3.676816 11 12 13 14 15 11 H 0.000000 12 H 2.865204 0.000000 13 H 5.344907 3.675828 0.000000 14 H 4.805910 2.412683 1.824641 0.000000 15 H 3.509542 4.070803 5.303661 4.746350 0.000000 16 H 4.090203 5.032629 5.218605 5.297967 1.824649 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6473464 2.2248055 1.7936201 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6464428167 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) = -231.683025714 A.U. after 8 cycles Convg = 0.4526D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D+01 1.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-01 1.12D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-03 1.53D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-05 9.43D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-07 5.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.86D-10 3.37D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-15 1.00D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016304 -0.000004999 0.000035506 2 6 0.000012822 0.000013204 -0.000000152 3 6 0.000007670 0.000013106 -0.000015809 4 6 0.000016939 -0.000021166 0.000022387 5 6 -0.000020808 0.000005416 0.000006148 6 6 0.000007286 -0.000005091 -0.000032419 7 1 0.000000007 0.000001939 0.000008933 8 1 0.000003939 0.000002243 -0.000001305 9 1 -0.000005988 0.000003448 0.000000678 10 1 0.000005972 -0.000003603 -0.000005366 11 1 -0.000002124 0.000002809 -0.000007990 12 1 -0.000006849 -0.000004402 0.000003253 13 1 -0.000001801 0.000004863 -0.000006013 14 1 -0.000002526 -0.000001088 -0.000006324 15 1 0.000005037 -0.000004171 -0.000002926 16 1 -0.000003273 -0.000002508 0.000001398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035506 RMS 0.000010995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000029 Magnitude of corrector gradient = 0.0000757283 Magnitude of analytic gradient = 0.0000761741 Magnitude of difference = 0.0000032614 Angle between gradients (degrees)= 2.4374 Pt 46 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087569 0.788168 0.239257 2 6 0 -0.103898 1.420343 -0.440452 3 6 0 -0.997147 2.169696 0.169322 4 6 0 -0.996971 -2.169819 0.169966 5 6 0 -0.104441 -1.420049 -0.440336 6 6 0 1.087948 -0.788325 0.238170 7 1 0 1.991693 1.136571 -0.249751 8 1 0 -0.195104 1.243444 -1.497464 9 1 0 -0.196995 -1.242373 -1.497098 10 1 0 1.130807 -1.136043 1.263112 11 1 0 1.991308 -1.135671 -0.252994 12 1 0 1.128354 1.134520 1.264744 13 1 0 -1.822326 2.609258 -0.357858 14 1 0 -0.942792 2.372424 1.223172 15 1 0 -0.941357 -2.373366 1.223591 16 1 0 -1.822810 -2.608930 -0.356565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510379 0.000000 3 C 2.501910 1.315769 0.000000 4 C 3.619364 3.749594 4.339515 0.000000 5 C 2.599799 2.840392 3.748983 1.315764 0.000000 6 C 1.576493 2.599854 3.619703 2.502012 1.510376 7 H 1.085336 2.123298 3.190006 4.476662 3.311557 8 H 2.206519 1.075587 2.068670 3.882484 2.867043 9 H 2.964478 2.866222 3.880646 2.068628 1.075585 10 H 2.180077 3.310851 4.080744 2.605974 2.123259 11 H 2.181790 3.310323 4.476010 3.190325 2.123237 12 H 1.083165 2.123165 2.605627 4.078505 3.309517 13 H 3.484309 2.091252 1.073338 4.878462 4.381010 14 H 2.756868 2.092330 1.074547 4.663063 4.225274 15 H 3.883394 4.226417 4.664118 1.074546 2.092341 16 H 4.512825 4.381409 4.877863 1.073342 2.091231 6 7 8 9 10 6 C 0.000000 7 H 2.181754 0.000000 8 H 2.964243 2.519979 0.000000 9 H 2.206444 3.464911 2.485818 0.000000 10 H 1.083167 2.862631 3.878244 3.064820 0.000000 11 H 1.085335 2.272245 3.462556 2.519495 1.743284 12 H 2.180096 1.743288 3.064833 3.877363 2.270565 13 H 4.513149 4.089895 2.410809 4.332970 5.037442 14 H 3.883873 3.508281 3.038996 4.585067 4.075629 15 H 2.757079 4.805537 4.587194 3.038975 2.413792 16 H 3.484369 5.347021 4.334959 2.410720 3.676493 11 12 13 14 15 11 H 0.000000 12 H 2.863911 0.000000 13 H 5.345961 3.676167 0.000000 14 H 4.805699 2.413251 1.824645 0.000000 15 H 3.508948 4.073163 5.301286 4.745790 0.000000 16 H 4.090076 5.035021 5.218189 5.299424 1.824648 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6468264 2.2250351 1.7937293 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6479127777 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) = -231.683025296 A.U. after 8 cycles Convg = 0.6713D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D+01 1.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-01 1.12D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-03 1.53D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-05 9.43D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-07 6.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.86D-10 3.37D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-15 1.00D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007786 -0.000001390 0.000013146 2 6 0.000001183 0.000007219 0.000002187 3 6 0.000011650 0.000016324 -0.000002655 4 6 0.000013436 -0.000019415 0.000007380 5 6 -0.000010274 -0.000001142 0.000003837 6 6 0.000000005 -0.000001891 -0.000009235 7 1 -0.000001627 -0.000000142 0.000003798 8 1 0.000000596 0.000000301 -0.000000266 9 1 -0.000002631 0.000001341 0.000001365 10 1 0.000001591 -0.000000472 -0.000003653 11 1 -0.000002456 0.000001727 -0.000001708 12 1 -0.000002621 -0.000002124 -0.000000774 13 1 -0.000002391 0.000004185 -0.000003573 14 1 0.000000072 0.000000698 -0.000005922 15 1 0.000002605 -0.000002578 -0.000003772 16 1 -0.000001353 -0.000002643 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019415 RMS 0.000005954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000038 Magnitude of corrector gradient = 0.0000412469 Magnitude of analytic gradient = 0.0000412500 Magnitude of difference = 0.0000064858 Angle between gradients (degrees)= 9.0183 Pt 46 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: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27260 NET REACTION COORDINATE UP TO THIS POINT = 13.34571 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 3 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000402 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 0.29061 3 -0.00422 0.58112 4 -0.00884 0.87162 5 -0.01440 1.16212 6 -0.02043 1.45261 7 -0.02656 1.74311 8 -0.03255 2.03361 9 -0.03819 2.32409 10 -0.04333 2.61454 11 -0.04787 2.90490 12 -0.05181 3.19514 13 -0.05518 3.48529 14 -0.05807 3.77552 15 -0.06059 4.06588 16 -0.06279 4.35635 17 -0.06472 4.64687 18 -0.06642 4.93743 19 -0.06791 5.22800 20 -0.06923 5.51856 21 -0.07038 5.80912 22 -0.07140 6.09966 23 -0.07230 6.39019 24 -0.07311 6.68071 25 -0.07384 6.97123 26 -0.07450 7.26175 27 -0.07511 7.55229 28 -0.07567 7.84285 29 -0.07619 8.13343 30 -0.07667 8.42401 31 -0.07711 8.71460 32 -0.07753 9.00518 33 -0.07790 9.29577 34 -0.07825 9.58635 35 -0.07856 9.87693 36 -0.07885 10.16752 37 -0.07910 10.45808 38 -0.07932 10.74867 39 -0.07952 11.03926 40 -0.07969 11.32981 41 -0.07983 11.62041 42 -0.07995 11.91096 43 -0.08005 12.20157 44 -0.08013 12.49203 45 -0.08018 12.78253 46 -0.08021 13.07312 47 -0.08022 13.34571 -------------------------------------------------------------------------- Total number of points: 46 Total number of gradient calculations: 49 Total number of Hessian calculations: 49 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 1.087569 0.788168 0.239257 2 6 0 -0.103898 1.420343 -0.440452 3 6 0 -0.997147 2.169696 0.169322 4 6 0 -0.996971 -2.169819 0.169966 5 6 0 -0.104441 -1.420049 -0.440336 6 6 0 1.087948 -0.788325 0.238170 7 1 0 1.991693 1.136571 -0.249751 8 1 0 -0.195104 1.243444 -1.497464 9 1 0 -0.196995 -1.242373 -1.497098 10 1 0 1.130807 -1.136043 1.263112 11 1 0 1.991308 -1.135671 -0.252994 12 1 0 1.128354 1.134520 1.264744 13 1 0 -1.822326 2.609258 -0.357858 14 1 0 -0.942792 2.372424 1.223172 15 1 0 -0.941357 -2.373366 1.223591 16 1 0 -1.822810 -2.608930 -0.356565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510379 0.000000 3 C 2.501910 1.315769 0.000000 4 C 3.619364 3.749594 4.339515 0.000000 5 C 2.599799 2.840392 3.748983 1.315764 0.000000 6 C 1.576493 2.599854 3.619703 2.502012 1.510376 7 H 1.085336 2.123298 3.190006 4.476662 3.311557 8 H 2.206519 1.075587 2.068670 3.882484 2.867043 9 H 2.964478 2.866222 3.880646 2.068628 1.075585 10 H 2.180077 3.310851 4.080744 2.605974 2.123259 11 H 2.181790 3.310323 4.476010 3.190325 2.123237 12 H 1.083165 2.123165 2.605627 4.078505 3.309517 13 H 3.484309 2.091252 1.073338 4.878462 4.381010 14 H 2.756868 2.092330 1.074547 4.663063 4.225274 15 H 3.883394 4.226417 4.664118 1.074546 2.092341 16 H 4.512825 4.381409 4.877863 1.073342 2.091231 6 7 8 9 10 6 C 0.000000 7 H 2.181754 0.000000 8 H 2.964243 2.519979 0.000000 9 H 2.206444 3.464911 2.485818 0.000000 10 H 1.083167 2.862631 3.878244 3.064820 0.000000 11 H 1.085335 2.272245 3.462556 2.519495 1.743284 12 H 2.180096 1.743288 3.064833 3.877363 2.270565 13 H 4.513149 4.089895 2.410809 4.332970 5.037442 14 H 3.883873 3.508281 3.038996 4.585067 4.075629 15 H 2.757079 4.805537 4.587194 3.038975 2.413792 16 H 3.484369 5.347021 4.334959 2.410720 3.676493 11 12 13 14 15 11 H 0.000000 12 H 2.863911 0.000000 13 H 5.345961 3.676167 0.000000 14 H 4.805699 2.413251 1.824645 0.000000 15 H 3.508948 4.073163 5.301286 4.745790 0.000000 16 H 4.090076 5.035021 5.218189 5.299424 1.824648 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6468264 2.2250351 1.7937293 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17053 -11.16994 -11.16891 -11.16853 -11.15425 Alpha occ. eigenvalues -- -11.15423 -1.09484 -1.04821 -0.97380 -0.86742 Alpha occ. eigenvalues -- -0.77444 -0.73383 -0.65967 -0.62211 -0.60855 Alpha occ. eigenvalues -- -0.58573 -0.56073 -0.52202 -0.49428 -0.48275 Alpha occ. eigenvalues -- -0.45682 -0.35932 -0.35716 Alpha virt. eigenvalues -- 0.18072 0.20812 0.27381 0.27746 0.30868 Alpha virt. eigenvalues -- 0.31413 0.33355 0.33518 0.35619 0.38016 Alpha virt. eigenvalues -- 0.41239 0.43378 0.45788 0.46631 0.58420 Alpha virt. eigenvalues -- 0.58884 0.63455 0.84347 0.92994 0.94779 Alpha virt. eigenvalues -- 0.95184 0.97842 1.01086 1.01922 1.08067 Alpha virt. eigenvalues -- 1.08243 1.08943 1.10382 1.12357 1.13137 Alpha virt. eigenvalues -- 1.17513 1.20603 1.27052 1.31014 1.32944 Alpha virt. eigenvalues -- 1.34757 1.35942 1.37636 1.40322 1.41670 Alpha virt. eigenvalues -- 1.42743 1.46248 1.59595 1.69117 1.69363 Alpha virt. eigenvalues -- 1.76542 1.92032 1.96120 2.14989 2.23749 Alpha virt. eigenvalues -- 2.65458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449506 0.272977 -0.080436 0.001352 -0.065316 0.219765 2 C 0.272977 5.264922 0.549220 0.000061 -0.015184 -0.065298 3 C -0.080436 0.549220 5.188358 -0.000242 0.000066 0.001348 4 C 0.001352 0.000061 -0.000242 5.188378 0.549214 -0.080416 5 C -0.065316 -0.015184 0.000066 0.549214 5.264870 0.272963 6 C 0.219765 -0.065298 0.001348 -0.080416 0.272963 5.449551 7 H 0.386932 -0.050374 0.001034 -0.000034 0.002744 -0.045231 8 H -0.040183 0.399265 -0.040897 -0.000010 0.000220 0.000004 9 H -0.000001 0.000228 -0.000009 -0.040904 0.399271 -0.040192 10 H -0.038783 0.002645 -0.000008 0.001154 -0.051260 0.394186 11 H -0.045234 0.002737 -0.000034 0.001037 -0.050376 0.386948 12 H 0.394196 -0.051281 0.001156 -0.000007 0.002640 -0.038792 13 H 0.002690 -0.051121 0.395921 0.000005 0.000013 -0.000067 14 H -0.001794 -0.055166 0.400200 -0.000006 0.000024 0.000013 15 H 0.000012 0.000024 -0.000006 0.400198 -0.055165 -0.001793 16 H -0.000067 0.000013 0.000005 0.395927 -0.051123 0.002690 7 8 9 10 11 12 1 C 0.386932 -0.040183 -0.000001 -0.038783 -0.045234 0.394196 2 C -0.050374 0.399265 0.000228 0.002645 0.002737 -0.051281 3 C 0.001034 -0.040897 -0.000009 -0.000008 -0.000034 0.001156 4 C -0.000034 -0.000010 -0.040904 0.001154 0.001037 -0.000007 5 C 0.002744 0.000220 0.399271 -0.051260 -0.050376 0.002640 6 C -0.045231 0.000004 -0.040192 0.394186 0.386948 -0.038792 7 H 0.508843 -0.000628 0.000060 0.001905 -0.003615 -0.024108 8 H -0.000628 0.460045 0.001098 -0.000007 0.000062 0.002230 9 H 0.000060 0.001098 0.460049 0.002230 -0.000631 -0.000007 10 H 0.001905 -0.000007 0.002230 0.491302 -0.024109 -0.004436 11 H -0.003615 0.000062 -0.000631 -0.024109 0.508852 0.001911 12 H -0.024108 0.002230 -0.000007 -0.004436 0.001911 0.491326 13 H -0.000069 -0.002060 -0.000002 0.000001 0.000001 0.000068 14 H 0.000068 0.002321 0.000001 -0.000005 -0.000001 0.002467 15 H -0.000001 0.000001 0.002322 0.002465 0.000068 -0.000005 16 H 0.000001 -0.000002 -0.002062 0.000067 -0.000069 0.000001 13 14 15 16 1 C 0.002690 -0.001794 0.000012 -0.000067 2 C -0.051121 -0.055166 0.000024 0.000013 3 C 0.395921 0.400200 -0.000006 0.000005 4 C 0.000005 -0.000006 0.400198 0.395927 5 C 0.000013 0.000024 -0.055165 -0.051123 6 C -0.000067 0.000013 -0.001793 0.002690 7 H -0.000069 0.000068 -0.000001 0.000001 8 H -0.002060 0.002321 0.000001 -0.000002 9 H -0.000002 0.000001 0.002322 -0.002062 10 H 0.000001 -0.000005 0.002465 0.000067 11 H 0.000001 -0.000001 0.000068 -0.000069 12 H 0.000068 0.002467 -0.000005 0.000001 13 H 0.467958 -0.021775 0.000000 0.000000 14 H -0.021775 0.470774 0.000000 0.000000 15 H 0.000000 0.000000 0.470791 -0.021776 16 H 0.000000 0.000000 -0.021776 0.467956 Mulliken atomic charges: 1 1 C -0.455616 2 C -0.203667 3 C -0.415674 4 C -0.415705 5 C -0.203601 6 C -0.455677 7 H 0.222473 8 H 0.218543 9 H 0.218550 10 H 0.222655 11 H 0.222453 12 H 0.222642 13 H 0.208439 14 H 0.202880 15 H 0.202866 16 H 0.208440 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010501 2 C 0.014876 3 C -0.004356 4 C -0.004399 5 C 0.014949 6 C -0.010570 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.103188 2 C 0.011480 3 C -0.131551 4 C -0.131553 5 C 0.011500 6 C 0.103185 7 H -0.038951 8 H 0.018180 9 H 0.018169 10 H -0.029441 11 H -0.038917 12 H -0.029418 13 H 0.032170 14 H 0.034903 15 H 0.034892 16 H 0.032163 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.034819 2 C 0.029660 3 C -0.064478 4 C -0.064498 5 C 0.029670 6 C 0.034827 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 732.5800 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3601 Y= 0.0003 Z= -0.0539 Tot= 0.3641 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3550 YY= -41.5755 ZZ= -36.3875 XY= -0.0009 XZ= 0.3995 YZ= -0.0030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4177 YY= -2.8029 ZZ= 2.3852 XY= -0.0009 XZ= 0.3995 YZ= -0.0030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4647 YYY= -0.0014 ZZZ= -0.4776 XYY= -8.1378 XXY= 0.0009 XXZ= -2.1540 XZZ= -0.8081 YZZ= 0.0018 YYZ= 3.5538 XYZ= -0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -255.5221 YYYY= -701.1452 ZZZZ= -92.9326 XXXY= 0.0150 XXXZ= -6.9359 YYYX= -0.0052 YYYZ= -0.0115 ZZZX= -6.4528 ZZZY= 0.0157 XXYY= -136.9996 XXZZ= -59.7625 YYZZ= -118.7557 XXYZ= 0.0092 YYXZ= -1.3649 ZZXY= -0.0083 N-N= 2.186479127777D+02 E-N=-9.755513115557D+02 KE= 2.312655758751D+02 Exact polarizability: 59.669 -0.004 56.833 -3.795 -0.016 52.008 Approx polarizability: 50.668 -0.003 41.215 -5.539 -0.014 48.704 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007786 -0.000001390 0.000013146 2 6 0.000001183 0.000007219 0.000002187 3 6 0.000011650 0.000016324 -0.000002655 4 6 0.000013436 -0.000019415 0.000007380 5 6 -0.000010274 -0.000001142 0.000003837 6 6 0.000000005 -0.000001891 -0.000009235 7 1 -0.000001627 -0.000000142 0.000003798 8 1 0.000000596 0.000000301 -0.000000266 9 1 -0.000002631 0.000001341 0.000001365 10 1 0.000001591 -0.000000472 -0.000003653 11 1 -0.000002456 0.000001727 -0.000001708 12 1 -0.000002621 -0.000002124 -0.000000774 13 1 -0.000002391 0.000004185 -0.000003573 14 1 0.000000072 0.000000698 -0.000005922 15 1 0.000002605 -0.000002578 -0.000003772 16 1 -0.000001353 -0.000002643 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019415 RMS 0.000005954 This type of calculation cannot be archived. WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 0 hours 13 minutes 12.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 12 12:52:17 2011.