Entering Link 1 = C:\G09W\l1.exe PID= 5876. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 15-Mar-2013 ****************************************** %chk=E:\3rdyearcomplab\Module3\1_5hexadiene\TS\chair final1\chairIRC100.chk -------------------------------------------------------- # irc=(maxpoints=100,calcall) hf/3-21g geom=connectivity -------------------------------------------------------- 1/10=4,18=10,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=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=10,42=100,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=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=10,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ----------- chairIRC100 ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.97701 1.20618 0.25676 C -1.41241 0. -0.27767 H -1.30075 2.12574 -0.19861 H -0.82289 1.27808 1.31746 C -0.97701 -1.20618 0.25676 H -1.30075 -2.12574 -0.19861 H -0.82289 -1.27808 1.31746 C 0.97701 -1.20618 -0.25676 C 1.41241 0. 0.27767 H 1.30075 -2.12574 0.19861 H 0.82289 -1.27808 -1.31746 C 0.97701 1.20618 -0.25676 H 1.30075 2.12574 0.19861 H 0.82289 1.27808 -1.31746 H 1.80422 0. 1.27963 H -1.80422 0. -1.27963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977012 1.206178 0.256762 2 6 0 -1.412410 0.000000 -0.277675 3 1 0 -1.300748 2.125737 -0.198608 4 1 0 -0.822889 1.278080 1.317461 5 6 0 -0.977012 -1.206178 0.256761 6 1 0 -1.300749 -2.125736 -0.198610 7 1 0 -0.822890 -1.278081 1.317460 8 6 0 0.977012 -1.206178 -0.256761 9 6 0 1.412410 0.000000 0.277675 10 1 0 1.300748 -2.125737 0.198610 11 1 0 0.822890 -1.278081 -1.317460 12 6 0 0.977012 1.206177 -0.256762 13 1 0 1.300749 2.125737 0.198608 14 1 0 0.822890 1.278080 -1.317461 15 1 0 1.804221 0.000000 1.279631 16 1 0 -1.804221 0.000001 -1.279631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389265 0.000000 3 H 1.075991 2.130135 0.000000 4 H 1.074247 2.127317 1.801482 0.000000 5 C 2.412355 1.389265 3.378435 2.705619 0.000000 6 H 3.378435 2.130135 4.251473 3.756699 1.075991 7 H 2.705619 2.127318 3.756699 2.556160 1.074247 8 C 3.146645 2.676684 4.036487 3.448095 2.020375 9 C 2.676684 2.878891 3.479487 2.776906 2.676684 10 H 4.036487 3.479487 5.000059 4.165049 2.457064 11 H 3.448096 2.776907 4.165051 4.023103 2.392278 12 C 2.020375 2.676684 2.457064 2.392278 3.146645 13 H 2.457064 3.479487 2.631647 2.545622 4.036487 14 H 2.392278 2.776906 2.545622 3.106671 3.448095 15 H 3.199435 3.573782 4.042868 2.921751 3.199435 16 H 2.121236 1.075840 2.437386 3.056368 2.121236 6 7 8 9 10 6 H 0.000000 7 H 1.801482 0.000000 8 C 2.457064 2.392277 0.000000 9 C 3.479487 2.776906 1.389265 0.000000 10 H 2.631648 2.545621 1.075991 2.130135 0.000000 11 H 2.545622 3.106670 1.074247 2.127318 1.801482 12 C 4.036487 3.448095 2.412355 1.389265 3.378435 13 H 5.000059 4.165050 3.378435 2.130135 4.251473 14 H 4.165049 4.023103 2.705619 2.127318 3.756699 15 H 4.042869 2.921752 2.121236 1.075840 2.437386 16 H 2.437386 3.056368 3.199435 3.573782 4.042869 11 12 13 14 15 11 H 0.000000 12 C 2.705619 0.000000 13 H 3.756699 1.075991 0.000000 14 H 2.556160 1.074247 1.801482 0.000000 15 H 3.056368 2.121236 2.437386 3.056368 0.000000 16 H 2.921753 3.199435 4.042868 2.921751 4.423876 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5906544 4.0340061 2.4717611 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7623786144 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.619322473 A.U. after 10 cycles Convg = 0.5462D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D+01 3.36D+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= 8.07D-01 2.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-07 1.00D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.09D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-12 3.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 2.32D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10055 -1.03224 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50755 -0.50297 Alpha occ. eigenvalues -- -0.47900 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14414 0.20680 0.28001 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34110 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88001 0.88844 0.89370 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98263 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09166 1.12132 1.14695 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28951 1.29576 1.31545 1.33176 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48850 1.61266 1.62741 1.67687 Alpha virt. eigenvalues -- 1.77723 1.95845 2.00065 2.28241 2.30814 Alpha virt. eigenvalues -- 2.75414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373168 0.438450 0.387641 0.397084 -0.112851 0.003386 2 C 0.438450 5.303791 -0.044485 -0.049725 0.438450 -0.044485 3 H 0.387641 -0.044485 0.471762 -0.024076 0.003386 -0.000062 4 H 0.397084 -0.049725 -0.024076 0.474392 0.000555 -0.000042 5 C -0.112851 0.438450 0.003386 0.000555 5.373168 0.387641 6 H 0.003386 -0.044485 -0.000062 -0.000042 0.387641 0.471762 7 H 0.000555 -0.049725 -0.000042 0.001855 0.397084 -0.024076 8 C -0.018450 -0.055824 0.000187 0.000461 0.093317 -0.010552 9 C -0.055824 -0.052686 0.001084 -0.006388 -0.055824 0.001084 10 H 0.000187 0.001084 0.000000 -0.000011 -0.010552 -0.000292 11 H 0.000461 -0.006388 -0.000011 -0.000005 -0.021004 -0.000563 12 C 0.093317 -0.055824 -0.010552 -0.021004 -0.018450 0.000187 13 H -0.010552 0.001084 -0.000292 -0.000563 0.000187 0.000000 14 H -0.021004 -0.006388 -0.000563 0.000959 0.000461 -0.000011 15 H 0.000217 0.000010 -0.000016 0.000398 0.000217 -0.000016 16 H -0.042378 0.407695 -0.002379 0.002274 -0.042378 -0.002379 7 8 9 10 11 12 1 C 0.000555 -0.018450 -0.055824 0.000187 0.000461 0.093317 2 C -0.049725 -0.055824 -0.052686 0.001084 -0.006388 -0.055824 3 H -0.000042 0.000187 0.001084 0.000000 -0.000011 -0.010552 4 H 0.001855 0.000461 -0.006388 -0.000011 -0.000005 -0.021004 5 C 0.397084 0.093317 -0.055824 -0.010552 -0.021004 -0.018450 6 H -0.024076 -0.010552 0.001084 -0.000292 -0.000563 0.000187 7 H 0.474392 -0.021004 -0.006388 -0.000563 0.000959 0.000461 8 C -0.021004 5.373168 0.438450 0.387641 0.397084 -0.112852 9 C -0.006388 0.438450 5.303791 -0.044485 -0.049725 0.438450 10 H -0.000563 0.387641 -0.044485 0.471762 -0.024076 0.003386 11 H 0.000959 0.397084 -0.049725 -0.024076 0.474392 0.000555 12 C 0.000461 -0.112852 0.438450 0.003386 0.000555 5.373168 13 H -0.000011 0.003386 -0.044485 -0.000062 -0.000042 0.387641 14 H -0.000005 0.000555 -0.049725 -0.000042 0.001855 0.397084 15 H 0.000398 -0.042378 0.407695 -0.002379 0.002274 -0.042378 16 H 0.002274 0.000217 0.000010 -0.000016 0.000398 0.000217 13 14 15 16 1 C -0.010552 -0.021004 0.000217 -0.042378 2 C 0.001084 -0.006388 0.000010 0.407695 3 H -0.000292 -0.000563 -0.000016 -0.002379 4 H -0.000563 0.000959 0.000398 0.002274 5 C 0.000187 0.000461 0.000217 -0.042378 6 H 0.000000 -0.000011 -0.000016 -0.002379 7 H -0.000011 -0.000005 0.000398 0.002274 8 C 0.003386 0.000555 -0.042378 0.000217 9 C -0.044485 -0.049725 0.407695 0.000010 10 H -0.000062 -0.000042 -0.002379 -0.000016 11 H -0.000042 0.001855 0.002274 0.000398 12 C 0.387641 0.397084 -0.042378 0.000217 13 H 0.471762 -0.024076 -0.002379 -0.000016 14 H -0.024076 0.474392 0.002274 0.000398 15 H -0.002379 0.002274 0.468725 0.000004 16 H -0.000016 0.000398 0.000004 0.468725 Mulliken atomic charges: 1 1 C -0.433406 2 C -0.225033 3 H 0.218418 4 H 0.223837 5 C -0.433407 6 H 0.218418 7 H 0.223837 8 C -0.433407 9 C -0.225033 10 H 0.218418 11 H 0.223837 12 C -0.433406 13 H 0.218418 14 H 0.223837 15 H 0.207334 16 H 0.207334 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008849 2 C -0.017698 5 C 0.008849 8 C 0.008849 9 C -0.017699 12 C 0.008849 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084233 2 C -0.212516 3 H 0.018026 4 H -0.009725 5 C 0.084233 6 H 0.018026 7 H -0.009725 8 C 0.084233 9 C -0.212516 10 H 0.018026 11 H -0.009725 12 C 0.084233 13 H 0.018026 14 H -0.009725 15 H 0.027449 16 H 0.027449 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092534 2 C -0.185067 3 H 0.000000 4 H 0.000000 5 C 0.092534 6 H 0.000000 7 H 0.000000 8 C 0.092534 9 C -0.185067 10 H 0.000000 11 H 0.000000 12 C 0.092534 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): = 569.8709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6420 ZZ= -36.8762 XY= 0.0000 XZ= 2.0250 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4107 YY= 3.3225 ZZ= 2.0883 XY= 0.0000 XZ= 2.0250 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6168 YYYY= -308.2247 ZZZZ= -86.4973 XXXY= 0.0000 XXXZ= 13.2346 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6530 ZZZY= 0.0000 XXYY= -111.4783 XXZZ= -73.4578 YYZZ= -68.8241 XXYZ= 0.0000 YYXZ= 4.0250 ZZXY= 0.0000 N-N= 2.317623786144D+02 E-N=-1.001865722115D+03 KE= 2.312268726627D+02 Exact polarizability: 64.158 0.000 70.939 5.802 0.000 49.765 Approx polarizability: 63.865 0.000 69.188 7.398 0.000 45.878 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 -0.000003618 0.000002382 -0.000003670 2 6 -0.000015894 0.000000006 0.000008207 3 1 -0.000001621 0.000002713 0.000001844 4 1 0.000004262 -0.000002942 -0.000005144 5 6 -0.000003483 -0.000002360 -0.000003688 6 1 -0.000001644 -0.000002748 0.000001846 7 1 0.000004248 0.000002948 -0.000005118 8 6 0.000003500 -0.000002428 0.000003691 9 6 0.000015888 0.000000012 -0.000008174 10 1 0.000001649 -0.000002741 -0.000001865 11 1 -0.000004260 0.000002950 0.000005125 12 6 0.000003616 0.000002420 0.000003651 13 1 0.000001634 0.000002721 -0.000001850 14 1 -0.000004269 -0.000002943 0.000005161 15 1 -0.000000590 0.000000005 0.000008009 16 1 0.000000584 0.000000004 -0.000008023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015894 RMS 0.000004923 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 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.999790 1.202692 0.259984 2 6 0 -1.412410 0.006944 -0.277675 3 1 0 -1.300651 2.126853 -0.200779 4 1 0 -0.812358 1.275686 1.314661 5 6 0 -0.954234 -1.209663 0.253540 6 1 0 -1.300846 -2.124620 -0.196438 7 1 0 -0.833421 -1.280475 1.320260 8 6 0 0.954234 -1.209663 -0.253540 9 6 0 1.412410 0.006944 0.277675 10 1 0 1.300845 -2.124621 0.196439 11 1 0 0.833421 -1.280475 -1.320260 12 6 0 0.999790 1.202692 -0.259984 13 1 0 1.300652 2.126853 0.200780 14 1 0 0.812359 1.275686 -1.314661 15 1 0 1.804221 0.002883 1.279631 16 1 0 -1.804221 0.002883 -1.279631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374462 0.000000 3 H 1.075590 2.124245 0.000000 4 H 1.073687 2.122569 1.805402 0.000000 5 C 2.412794 1.404367 3.385078 2.706117 0.000000 6 H 3.371938 2.136027 4.251476 3.752882 1.076925 7 H 2.705177 2.132152 3.760551 2.556253 1.075873 8 C 3.146645 2.661150 4.027361 3.428857 1.974685 9 C 2.692366 2.878891 3.476152 2.763085 2.661150 10 H 4.045735 3.482830 5.000059 4.156697 2.434295 11 H 3.467557 2.790733 4.173414 4.023103 2.382766 12 C 2.066080 2.692366 2.479841 2.401815 3.146645 13 H 2.479840 3.476152 2.632114 2.535750 4.027360 14 H 2.401815 2.763085 2.535750 3.090799 3.428857 15 H 3.215851 3.573784 4.042660 2.909939 3.183113 16 H 2.111176 1.075848 2.434903 3.055187 2.131515 6 7 8 9 10 6 H 0.000000 7 H 1.797621 0.000000 8 C 2.434295 2.382766 0.000000 9 C 3.482830 2.790732 1.404367 0.000000 10 H 2.631188 2.555514 1.076925 2.136027 0.000000 11 H 2.555514 3.122613 1.075873 2.132152 1.797621 12 C 4.045735 3.467557 2.412794 1.374462 3.371938 13 H 5.000059 4.173414 3.385078 2.124245 4.251476 14 H 4.156698 4.023103 2.706117 2.122569 3.752882 15 H 4.043080 2.933567 2.131515 1.075848 2.439869 16 H 2.439870 3.057596 3.183113 3.573784 4.043080 11 12 13 14 15 11 H 0.000000 12 C 2.705177 0.000000 13 H 3.760551 1.075590 0.000000 14 H 2.556253 1.073687 1.805402 0.000000 15 H 3.057596 2.111176 2.434903 3.055187 0.000000 16 H 2.933567 3.215852 4.042660 2.909939 4.423876 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): 4.5905611 4.0331723 2.4714319 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7611980291 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.620548409 A.U. after 10 cycles Convg = 0.7774D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 3.30D+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= 7.84D-01 2.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-03 2.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-07 9.74D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-09 6.11D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 3.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-14 2.25D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 61.36 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 -0.012556396 -0.001224512 0.002190547 2 6 -0.000075408 0.003556222 -0.000343728 3 1 -0.000060465 -0.000087328 -0.000008833 4 1 0.000496608 -0.000162828 -0.000502181 5 6 0.012678460 -0.002341717 -0.001548960 6 1 0.000002694 0.000190836 0.000167840 7 1 -0.000394800 -0.000064188 -0.000257895 8 6 -0.012678443 -0.002341783 0.001548962 9 6 0.000075402 0.003556226 0.000343761 10 1 -0.000002690 0.000190843 -0.000167859 11 1 0.000394788 -0.000064186 0.000257902 12 6 0.012556393 -0.001224479 -0.002190566 13 1 0.000060478 -0.000087321 0.000008826 14 1 -0.000496615 -0.000162830 0.000502198 15 1 0.000049236 0.000133524 -0.000006818 16 1 -0.000049242 0.000133522 0.000006804 ------------------------------------------------------------------- Cartesian Forces: Max 0.012678460 RMS 0.003798058 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 = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 0.31439 # 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 -1.022588 1.200018 0.263344 2 6 0 -1.412415 0.013462 -0.278117 3 1 0 -1.303103 2.127769 -0.201818 4 1 0 -0.800983 1.272975 1.310496 5 6 0 -0.931309 -1.213529 0.250168 6 1 0 -1.301314 -2.123280 -0.193794 7 1 0 -0.841327 -1.282420 1.321230 8 6 0 0.931308 -1.213529 -0.250168 9 6 0 1.412415 0.013461 0.278117 10 1 0 1.301313 -2.123280 0.193794 11 1 0 0.841327 -1.282420 -1.321230 12 6 0 1.022588 1.200018 -0.263344 13 1 0 1.303104 2.127769 0.201818 14 1 0 0.800983 1.272974 -1.310496 15 1 0 1.805829 0.005547 1.279396 16 1 0 -1.805829 0.005548 -1.279396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361272 0.000000 3 H 1.075075 2.118506 0.000000 4 H 1.072828 2.117525 1.808285 0.000000 5 C 2.415309 1.419878 3.392167 2.706286 0.000000 6 H 3.366151 2.141289 4.251057 3.748035 1.077800 7 H 2.704529 2.136202 3.763284 2.555735 1.077041 8 C 3.147478 2.645624 4.019852 3.408696 1.928647 9 C 2.708758 2.879072 3.474863 2.747965 2.645624 10 H 4.055819 3.486070 5.001092 4.147435 2.411519 11 H 3.485334 2.801204 4.181035 4.019105 2.369868 12 C 2.111906 2.708758 2.504665 2.409919 3.147478 13 H 2.504665 3.474863 2.637279 2.527256 4.019852 14 H 2.409919 2.747965 2.527256 3.071791 3.408696 15 H 3.234047 3.575332 4.045155 2.898759 3.168182 16 H 2.102445 1.075824 2.432639 3.053462 2.142546 6 7 8 9 10 6 H 0.000000 7 H 1.792745 0.000000 8 C 2.411519 2.369868 0.000000 9 C 3.486070 2.801204 1.419878 0.000000 10 H 2.631329 2.563019 1.077800 2.141289 0.000000 11 H 2.563019 3.132718 1.077041 2.136202 1.792745 12 C 4.055819 3.485334 2.415309 1.361272 3.366151 13 H 5.001092 4.181035 3.392167 2.118506 4.251057 14 H 4.147435 4.019105 2.706286 2.117525 3.748035 15 H 4.044321 2.944154 2.142546 1.075824 2.442330 16 H 2.442330 3.058166 3.168182 3.575332 4.044321 11 12 13 14 15 11 H 0.000000 12 C 2.704529 0.000000 13 H 3.763284 1.075075 0.000000 14 H 2.555735 1.072828 1.808285 0.000000 15 H 3.058166 2.102445 2.432639 3.053462 0.000000 16 H 2.944154 3.234047 4.045155 2.898759 4.426227 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): 4.5882703 4.0307863 2.4695966 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7452336913 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.623970168 A.U. after 10 cycles Convg = 0.6433D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D+01 3.13D+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= 7.74D-01 2.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-09 8.18D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-12 4.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-14 2.36D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 60.63 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 -0.022693883 -0.001869663 0.003942938 2 6 -0.000019908 0.005627570 -0.000696313 3 1 -0.000351189 -0.000019240 0.000004317 4 1 0.000828906 -0.000255616 -0.000675829 5 6 0.022893688 -0.003814713 -0.003348168 6 1 0.000088005 0.000252311 0.000248681 7 1 -0.000529971 -0.000134162 -0.000223156 8 6 -0.022893686 -0.003814712 0.003348173 9 6 0.000019906 0.005627571 0.000696314 10 1 -0.000088004 0.000252312 -0.000248684 11 1 0.000529969 -0.000134161 0.000223154 12 6 0.022693880 -0.001869672 -0.003942940 13 1 0.000351191 -0.000019239 -0.000004317 14 1 -0.000828908 -0.000255617 0.000675832 15 1 0.000164218 0.000213515 -0.000034889 16 1 -0.000164217 0.000213516 0.000034888 ------------------------------------------------------------------- Cartesian Forces: Max 0.022893688 RMS 0.006825141 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 0.62867 # 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 -1.045537 1.198089 0.267035 2 6 0 -1.412357 0.019041 -0.278805 3 1 0 -1.308950 2.128604 -0.201712 4 1 0 -0.790725 1.270372 1.305909 5 6 0 -0.908223 -1.217201 0.246513 6 1 0 -1.300164 -2.121744 -0.191463 7 1 0 -0.846604 -1.284082 1.320938 8 6 0 0.908223 -1.217201 -0.246514 9 6 0 1.412357 0.019040 0.278805 10 1 0 1.300164 -2.121744 0.191463 11 1 0 0.846604 -1.284083 -1.320938 12 6 0 1.045537 1.198088 -0.267035 13 1 0 1.308950 2.128603 0.201712 14 1 0 0.790726 1.270372 -1.305909 15 1 0 1.808322 0.007704 1.278993 16 1 0 -1.808322 0.007705 -1.278993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350056 0.000000 3 H 1.074695 2.113502 0.000000 4 H 1.072106 2.112717 1.810535 0.000000 5 C 2.419276 1.434714 3.399396 2.706316 0.000000 6 H 3.361003 2.145501 4.250369 3.742740 1.078721 7 H 2.703971 2.139482 3.765455 2.555110 1.078266 8 C 3.148735 2.629530 4.014009 3.388873 1.882166 9 C 2.726085 2.879226 3.476588 2.733925 2.629530 10 H 4.065626 3.487389 5.002751 4.137664 2.387090 11 H 3.501861 2.808394 4.188736 4.013279 2.353889 12 C 2.158199 2.726085 2.532535 2.418933 3.148735 13 H 2.532535 3.476588 2.648801 2.522786 4.014009 14 H 2.418933 2.733925 2.522786 3.053290 3.388873 15 H 3.253549 3.577658 4.050689 2.889654 3.153731 16 H 2.095008 1.075775 2.430662 3.051483 2.153542 6 7 8 9 10 6 H 0.000000 7 H 1.787386 0.000000 8 C 2.387090 2.353889 0.000000 9 C 3.487389 2.808394 1.434714 0.000000 10 H 2.628372 2.566321 1.078721 2.145501 0.000000 11 H 2.566321 3.137906 1.078266 2.139482 1.787386 12 C 4.065626 3.501861 2.419276 1.350056 3.361003 13 H 5.002751 4.188735 3.399396 2.113502 4.250369 14 H 4.137664 4.013279 2.706316 2.112717 3.742740 15 H 4.044685 2.952812 2.153542 1.075775 2.444483 16 H 2.444483 3.058309 3.153731 3.577658 4.044685 11 12 13 14 15 11 H 0.000000 12 C 2.703971 0.000000 13 H 3.765455 1.074695 0.000000 14 H 2.555110 1.072106 1.810535 0.000000 15 H 3.058309 2.095008 2.430662 3.051483 0.000000 16 H 2.952813 3.253549 4.050689 2.889654 4.429831 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): 4.5849234 4.0267122 2.4667026 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7224769633 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.628963475 A.U. after 11 cycles Convg = 0.3463D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D+01 2.90D+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= 7.60D-01 2.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-05 1.70D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-09 9.11D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-12 4.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-14 2.46D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 59.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029247036 -0.001581890 0.005333562 2 6 0.000088774 0.006007923 -0.001170897 3 1 -0.000880414 0.000032377 0.000124460 4 1 0.000919501 -0.000291655 -0.000777196 5 6 0.029364861 -0.004491557 -0.004762960 6 1 0.000288043 0.000272221 0.000261812 7 1 -0.000355172 -0.000150020 -0.000300920 8 6 -0.029364860 -0.004491550 0.004762960 9 6 -0.000088773 0.006007923 0.001170898 10 1 -0.000288042 0.000272221 -0.000261813 11 1 0.000355171 -0.000150020 0.000300920 12 6 0.029247034 -0.001581900 -0.005333562 13 1 0.000880415 0.000032377 -0.000124460 14 1 -0.000919502 -0.000291655 0.000777196 15 1 0.000315767 0.000202604 -0.000059223 16 1 -0.000315766 0.000202604 0.000059222 ------------------------------------------------------------------- Cartesian Forces: Max 0.029364861 RMS 0.008736663 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 0.94295 # 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 -1.068672 1.196928 0.271082 2 6 0 -1.412211 0.023514 -0.279748 3 1 0 -1.319345 2.129416 -0.200112 4 1 0 -0.782267 1.268073 1.301177 5 6 0 -0.885154 -1.220524 0.242540 6 1 0 -1.296904 -2.120190 -0.189567 7 1 0 -0.848635 -1.285401 1.319396 8 6 0 0.885153 -1.220524 -0.242540 9 6 0 1.412211 0.023513 0.279748 10 1 0 1.296903 -2.120191 0.189567 11 1 0 0.848635 -1.285401 -1.319396 12 6 0 1.068673 1.196927 -0.271082 13 1 0 1.319345 2.129416 0.200112 14 1 0 0.782267 1.268073 -1.301177 15 1 0 1.811789 0.009092 1.278406 16 1 0 -1.811789 0.009093 -1.278406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341019 0.000000 3 H 1.074428 2.109453 0.000000 4 H 1.071534 2.108336 1.812245 0.000000 5 C 2.424575 1.448518 3.406840 2.706365 0.000000 6 H 3.356718 2.148696 4.249679 3.737311 1.079655 7 H 2.703578 2.141994 3.767154 2.554401 1.079427 8 C 3.150447 2.612833 4.010450 3.369935 1.835562 9 C 2.744405 2.879305 3.482311 2.721760 2.612833 10 H 4.075030 3.486406 5.005573 4.127827 2.360843 11 H 3.516766 2.811682 4.196893 4.005930 2.334497 12 C 2.205036 2.744405 2.564605 2.429616 3.150447 13 H 2.564605 3.482311 2.668869 2.524089 4.010450 14 H 2.429616 2.721760 2.524089 3.036447 3.369935 15 H 3.274556 3.580814 4.060270 2.883518 3.139821 16 H 2.089040 1.075727 2.429196 3.049458 2.164229 6 7 8 9 10 6 H 0.000000 7 H 1.781793 0.000000 8 C 2.360843 2.334497 0.000000 9 C 3.486406 2.811682 1.448518 0.000000 10 H 2.621369 2.564512 1.079655 2.148696 0.000000 11 H 2.564512 3.137508 1.079427 2.141994 1.781793 12 C 4.075030 3.516766 2.424575 1.341019 3.356718 13 H 5.005573 4.196893 3.406840 2.109453 4.249679 14 H 4.127827 4.005930 2.706365 2.108336 3.737311 15 H 4.043855 2.958928 2.164229 1.075727 2.446329 16 H 2.446329 3.058097 3.139821 3.580814 4.043855 11 12 13 14 15 11 H 0.000000 12 C 2.703578 0.000000 13 H 3.767154 1.074428 0.000000 14 H 2.554401 1.071534 1.812245 0.000000 15 H 3.058097 2.089040 2.429196 3.049458 0.000000 16 H 2.958928 3.274556 4.060270 2.883518 4.434818 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): 4.5807158 4.0205003 2.4626783 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6891875434 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.634830033 A.U. after 11 cycles Convg = 0.3005D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D+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= 7.47D-01 1.99D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-05 1.79D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-09 8.77D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-12 4.81D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-14 2.46D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 58.57 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 -0.032439575 -0.000851805 0.006268095 2 6 0.000267038 0.005136781 -0.001596391 3 1 -0.001562864 0.000067385 0.000309223 4 1 0.000771526 -0.000257942 -0.000796037 5 6 0.032019761 -0.004342943 -0.005680866 6 1 0.000571983 0.000261888 0.000219421 7 1 -0.000002316 -0.000125304 -0.000400043 8 6 -0.032019761 -0.004342934 0.005680867 9 6 -0.000267037 0.005136781 0.001596392 10 1 -0.000571983 0.000261888 -0.000219422 11 1 0.000002316 -0.000125304 0.000400043 12 6 0.032439573 -0.000851817 -0.006268095 13 1 0.001562865 0.000067385 -0.000309223 14 1 -0.000771526 -0.000257942 0.000796037 15 1 0.000463478 0.000111942 -0.000087624 16 1 -0.000463477 0.000111942 0.000087624 ------------------------------------------------------------------- Cartesian Forces: Max 0.032439575 RMS 0.009579575 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 1.25720 # 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 -1.092054 1.196424 0.275465 2 6 0 -1.411939 0.026861 -0.280912 3 1 0 -1.335222 2.130157 -0.196828 4 1 0 -0.776195 1.266352 1.296543 5 6 0 -0.862434 -1.223360 0.238312 6 1 0 -1.291295 -2.118750 -0.188196 7 1 0 -0.847360 -1.286313 1.316828 8 6 0 0.862433 -1.223360 -0.238312 9 6 0 1.411939 0.026860 0.280912 10 1 0 1.291294 -2.118750 0.188196 11 1 0 0.847359 -1.286313 -1.316828 12 6 0 1.092054 1.196423 -0.275465 13 1 0 1.335222 2.130156 0.196828 14 1 0 0.776196 1.266352 -1.296543 15 1 0 1.816235 0.009460 1.277586 16 1 0 -1.816236 0.009461 -1.277586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334077 0.000000 3 H 1.074267 2.106374 0.000000 4 H 1.071100 2.104489 1.813512 0.000000 5 C 2.430938 1.461028 3.414521 2.706651 0.000000 6 H 3.353365 2.150999 4.249142 3.732116 1.080534 7 H 2.703386 2.143817 3.768478 2.553738 1.080457 8 C 3.152672 2.595695 4.009674 3.352544 1.789507 9 C 2.763673 2.879224 3.492704 2.712153 2.595695 10 H 4.083912 3.482984 5.009994 4.118478 2.332976 11 H 3.529973 2.811045 4.205987 3.997717 2.312102 12 C 2.252522 2.763673 2.601867 2.442633 3.152672 13 H 2.601867 3.492704 2.699303 2.532512 4.009674 14 H 2.442633 2.712153 2.532512 3.022253 3.352544 15 H 3.297162 3.584736 4.074670 2.881117 3.126533 16 H 2.084536 1.075694 2.428325 3.047557 2.174289 6 7 8 9 10 6 H 0.000000 7 H 1.776268 0.000000 8 C 2.332976 2.312102 0.000000 9 C 3.482984 2.811045 1.461028 0.000000 10 H 2.609873 2.557460 1.080534 2.150999 0.000000 11 H 2.557460 3.131808 1.080457 2.143817 1.776268 12 C 4.083912 3.529973 2.430938 1.334077 3.353365 13 H 5.009994 4.205987 3.414521 2.106374 4.249142 14 H 4.118478 3.997717 2.706651 2.104489 3.732116 15 H 4.041601 2.962315 2.174289 1.075694 2.447778 16 H 2.447778 3.057571 3.126533 3.584736 4.041601 11 12 13 14 15 11 H 0.000000 12 C 2.703386 0.000000 13 H 3.768478 1.074267 0.000000 14 H 2.553738 1.071100 1.813512 0.000000 15 H 3.057571 2.084536 2.428325 3.047557 0.000000 16 H 2.962315 3.297162 4.074670 2.881117 4.441143 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): 4.5761266 4.0114229 2.4574486 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6431600867 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.640981872 A.U. after 11 cycles Convg = 0.2396D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D+01 2.62D+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= 7.36D-01 1.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-03 2.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-05 1.78D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-09 7.95D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-12 4.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-14 2.31D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 57.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033108794 -0.000154248 0.006698401 2 6 0.000472509 0.003718711 -0.001856543 3 1 -0.002273362 0.000071859 0.000509536 4 1 0.000469022 -0.000166181 -0.000741383 5 6 0.031418403 -0.003592290 -0.006006143 6 1 0.000841763 0.000223928 0.000151112 7 1 0.000371357 -0.000076172 -0.000466345 8 6 -0.031418403 -0.003592280 0.006006143 9 6 -0.000472508 0.003718711 0.001856543 10 1 -0.000841763 0.000223928 -0.000151113 11 1 -0.000371358 -0.000076172 0.000466345 12 6 0.033108793 -0.000154260 -0.006698401 13 1 0.002273363 0.000071859 -0.000509536 14 1 -0.000469022 -0.000166181 0.000741383 15 1 0.000581458 -0.000025606 -0.000120030 16 1 -0.000581457 -0.000025606 0.000120030 ------------------------------------------------------------------- Cartesian Forces: Max 0.033108794 RMS 0.009579500 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0033156317 Current lowest Hessian eigenvalue = 0.0004396600 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 1.57143 # 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 -1.115832 1.196383 0.280136 2 6 0 -1.411533 0.029167 -0.282238 3 1 0 -1.357337 2.130660 -0.191770 4 1 0 -0.772971 1.265484 1.292202 5 6 0 -0.840546 -1.225591 0.233979 6 1 0 -1.283525 -2.117507 -0.187323 7 1 0 -0.843145 -1.286743 1.313565 8 6 0 0.840546 -1.225591 -0.233979 9 6 0 1.411533 0.029166 0.282238 10 1 0 1.283525 -2.117508 0.187323 11 1 0 0.843144 -1.286743 -1.313565 12 6 0 1.115832 1.196382 -0.280136 13 1 0 1.357338 2.130659 0.191770 14 1 0 0.772972 1.265484 -1.292202 15 1 0 1.821643 0.008613 1.276462 16 1 0 -1.821643 0.008613 -1.276462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328946 0.000000 3 H 1.074195 2.104138 0.000000 4 H 1.070796 2.101214 1.814438 0.000000 5 C 2.438005 1.472047 3.422390 2.707370 0.000000 6 H 3.350896 2.152581 4.248811 3.727504 1.081314 7 H 2.703377 2.145057 3.769492 2.553281 1.081319 8 C 3.155580 2.578489 4.012093 3.337382 1.745008 9 C 2.783877 2.878947 3.508219 2.705654 2.578489 10 H 4.092358 3.477360 5.016452 4.110300 2.304207 11 H 3.541664 2.806924 4.216537 3.989450 2.287673 12 C 2.300920 2.783877 2.645232 2.458577 3.155580 13 H 2.645232 3.508219 2.741635 2.549057 4.012093 14 H 2.458577 2.705655 2.549057 3.011491 3.337382 15 H 3.321479 3.589345 4.094472 2.883053 3.114045 16 H 2.081337 1.075683 2.428007 3.045894 2.183402 6 7 8 9 10 6 H 0.000000 7 H 1.771092 0.000000 8 C 2.304207 2.287673 0.000000 9 C 3.477360 2.806924 1.472047 0.000000 10 H 2.594245 2.545843 1.081314 2.152581 0.000000 11 H 2.545843 3.121759 1.081319 2.145057 1.771092 12 C 4.092358 3.541664 2.438005 1.328946 3.350896 13 H 5.016452 4.216537 3.422390 2.104138 4.248811 14 H 4.110300 3.989450 2.707371 2.101214 3.727504 15 H 4.037960 2.963177 2.183402 1.075683 2.448711 16 H 2.448711 3.056738 3.114045 3.589345 4.037960 11 12 13 14 15 11 H 0.000000 12 C 2.703377 0.000000 13 H 3.769492 1.074195 0.000000 14 H 2.553281 1.070796 1.814438 0.000000 15 H 3.056738 2.081337 2.428007 3.045894 0.000000 16 H 2.963177 3.321479 4.094472 2.883053 4.448702 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): 4.5718118 3.9982971 2.4508223 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5796434688 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.646989086 A.U. after 11 cycles Convg = 0.1850D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.56D+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= 7.27D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-05 1.86D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-09 7.31D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-14 2.22D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 56.65 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 -0.032125934 0.000252437 0.006662554 2 6 0.000611050 0.002293301 -0.001912500 3 1 -0.002897096 0.000032921 0.000682999 4 1 0.000104868 -0.000040618 -0.000640042 5 6 0.028286107 -0.002523936 -0.005707487 6 1 0.001006599 0.000174014 0.000089183 7 1 0.000643089 -0.000014353 -0.000472254 8 6 -0.028286107 -0.002523927 0.005707487 9 6 -0.000611049 0.002293301 0.001912500 10 1 -0.001006598 0.000174014 -0.000089183 11 1 -0.000643089 -0.000014353 0.000472254 12 6 0.032125933 0.000252425 -0.006662553 13 1 0.002897097 0.000032921 -0.000682999 14 1 -0.000104869 -0.000040618 0.000640041 15 1 0.000657578 -0.000173764 -0.000154340 16 1 -0.000657578 -0.000173764 0.000154340 ------------------------------------------------------------------- Cartesian Forces: Max 0.032125934 RMS 0.008982220 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.88564 # 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 -1.140265 1.196576 0.285037 2 6 0 -1.411056 0.030572 -0.283653 3 1 0 -1.386283 2.130638 -0.184955 4 1 0 -0.772959 1.265707 1.288287 5 6 0 -0.820141 -1.227123 0.229778 6 1 0 -1.274230 -2.116472 -0.186785 7 1 0 -0.836749 -1.286586 1.310020 8 6 0 0.820140 -1.227123 -0.229778 9 6 0 1.411056 0.030571 0.283653 10 1 0 1.274230 -2.116472 0.186785 11 1 0 0.836749 -1.286586 -1.310020 12 6 0 1.140265 1.196576 -0.285037 13 1 0 1.386284 2.130637 0.184955 14 1 0 0.772959 1.265706 -1.288287 15 1 0 1.827992 0.006422 1.274962 16 1 0 -1.827993 0.006422 -1.274962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325255 0.000000 3 H 1.074192 2.102530 0.000000 4 H 1.070609 2.098504 1.815135 0.000000 5 C 2.445373 1.481414 3.430318 2.708665 0.000000 6 H 3.349156 2.153579 4.248588 3.723740 1.081972 7 H 2.703480 2.145816 3.770193 2.553182 1.082004 8 C 3.159516 2.561823 4.018068 3.325160 1.703442 9 C 2.805139 2.878567 3.529161 2.702733 2.561823 10 H 4.100698 3.470139 5.025382 4.104073 2.275781 11 H 3.552307 2.800171 4.229073 3.982029 2.262697 12 C 2.350703 2.805139 2.695540 2.478014 3.159516 13 H 2.695540 3.529161 2.797134 2.574446 4.018068 14 H 2.478014 2.702733 2.574446 3.004762 3.325160 15 H 3.347682 3.594621 4.120100 2.889796 3.102685 16 H 2.079191 1.075692 2.428068 3.044526 2.191265 6 7 8 9 10 6 H 0.000000 7 H 1.766500 0.000000 8 C 2.275781 2.262697 0.000000 9 C 3.470139 2.800171 1.481414 0.000000 10 H 2.575695 2.531126 1.081972 2.153579 0.000000 11 H 2.531126 3.108891 1.082004 2.145816 1.766500 12 C 4.100698 3.552307 2.445373 1.325255 3.349156 13 H 5.025382 4.229073 3.430318 2.102530 4.248588 14 H 4.104073 3.982029 2.708665 2.098504 3.723740 15 H 4.033258 2.962085 2.191265 1.075692 2.448971 16 H 2.448971 3.055579 3.102685 3.594621 4.033258 11 12 13 14 15 11 H 0.000000 12 C 2.703480 0.000000 13 H 3.770193 1.074192 0.000000 14 H 2.553182 1.070609 1.815135 0.000000 15 H 3.055579 2.079191 2.428068 3.044526 0.000000 16 H 2.962085 3.347682 4.120100 2.889796 4.457392 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): 4.5684881 3.9793750 2.4424165 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4871819075 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.652563012 A.U. after 11 cycles Convg = 0.1611D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D+01 2.51D+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= 7.21D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-05 1.92D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-09 7.25D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-12 3.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-14 2.57D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.89 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 -0.030163078 0.000330709 0.006253629 2 6 0.000566815 0.001137096 -0.001783859 3 1 -0.003349531 -0.000053641 0.000802316 4 1 -0.000251523 0.000091732 -0.000518508 5 6 0.023377243 -0.001384913 -0.004844075 6 1 0.001016595 0.000129021 0.000055915 7 1 0.000754075 0.000052773 -0.000416077 8 6 -0.023377244 -0.001384905 0.004844075 9 6 -0.000566814 0.001137096 0.001783859 10 1 -0.001016595 0.000129021 -0.000055915 11 1 -0.000754075 0.000052773 0.000416077 12 6 0.030163077 0.000330698 -0.006253629 13 1 0.003349531 -0.000053642 -0.000802316 14 1 0.000251523 0.000091732 0.000518508 15 1 0.000689970 -0.000302775 -0.000185047 16 1 -0.000689970 -0.000302775 0.000185047 ------------------------------------------------------------------- Cartesian Forces: Max 0.030163078 RMS 0.008011215 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 2.19980 # 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 -1.165660 1.196785 0.290102 2 6 0 -1.410679 0.031230 -0.285078 3 1 0 -1.422398 2.129700 -0.176520 4 1 0 -0.776502 1.267205 1.284894 5 6 0 -0.802052 -1.227887 0.226026 6 1 0 -1.264448 -2.115574 -0.186289 7 1 0 -0.829221 -1.285691 1.306659 8 6 0 0.802051 -1.227887 -0.226026 9 6 0 1.410679 0.031230 0.285078 10 1 0 1.264448 -2.115574 0.186289 11 1 0 0.829220 -1.285691 -1.306659 12 6 0 1.165660 1.196784 -0.290102 13 1 0 1.422399 2.129700 0.176520 14 1 0 0.776502 1.267205 -1.284894 15 1 0 1.835264 0.002841 1.273048 16 1 0 -1.835264 0.002841 -1.273048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322643 0.000000 3 H 1.074236 2.101309 0.000000 4 H 1.070521 2.096337 1.815712 0.000000 5 C 2.452620 1.488969 3.438061 2.710597 0.000000 6 H 3.347899 2.154045 4.248223 3.720977 1.082499 7 H 2.703565 2.146159 3.770487 2.553533 1.082519 8 C 3.165013 2.546574 4.027905 3.316654 1.666582 9 C 2.827731 2.878392 3.555697 2.703891 2.546574 10 H 4.109492 3.462262 5.037175 4.100683 2.249442 11 H 3.562566 2.791963 4.244043 3.976402 2.239087 12 C 2.402434 2.827731 2.753412 2.501513 3.165013 13 H 2.753412 3.555697 2.866620 2.609129 4.027905 14 H 2.501513 2.703891 2.609129 3.002605 3.316654 15 H 3.375978 3.600654 4.151764 2.901737 3.092956 16 H 2.077813 1.075715 2.428242 3.043462 2.197599 6 7 8 9 10 6 H 0.000000 7 H 1.762675 0.000000 8 C 2.249442 2.239087 0.000000 9 C 3.462262 2.791963 1.488969 0.000000 10 H 2.556194 2.515429 1.082499 2.154045 0.000000 11 H 2.515429 3.095134 1.082519 2.146159 1.762675 12 C 4.109492 3.562566 2.452620 1.322643 3.347899 13 H 5.037175 4.244043 3.438061 2.101309 4.248223 14 H 4.100683 3.976402 2.710597 2.096337 3.720977 15 H 4.028097 2.959885 2.197599 1.075715 2.448379 16 H 2.448379 3.054067 3.092956 3.600654 4.028097 11 12 13 14 15 11 H 0.000000 12 C 2.703565 0.000000 13 H 3.770487 1.074236 0.000000 14 H 2.553533 1.070521 1.815712 0.000000 15 H 3.054067 2.077813 2.428242 3.043462 0.000000 16 H 2.959885 3.375978 4.151764 2.901737 4.467144 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): 4.5668430 3.9524192 2.4316443 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3449592198 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.657538607 A.U. after 11 cycles Convg = 0.1698D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.48D+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= 7.15D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-05 1.91D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-09 7.47D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-12 4.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-14 2.66D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.28 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 -0.027676465 0.000174157 0.005582059 2 6 0.000243710 0.000336565 -0.001519930 3 1 -0.003578218 -0.000179308 0.000855284 4 1 -0.000558362 0.000206884 -0.000395345 5 6 0.017551963 -0.000363304 -0.003589736 6 1 0.000875890 0.000098488 0.000059123 7 1 0.000709575 0.000119570 -0.000314181 8 6 -0.017551963 -0.000363298 0.003589736 9 6 -0.000243710 0.000336564 0.001519930 10 1 -0.000875890 0.000098488 -0.000059123 11 1 -0.000709575 0.000119570 0.000314181 12 6 0.027676464 0.000174148 -0.005582059 13 1 0.003578218 -0.000179309 -0.000855284 14 1 0.000558362 0.000206884 0.000395345 15 1 0.000683394 -0.000393049 -0.000204766 16 1 -0.000683394 -0.000393049 0.000204766 ------------------------------------------------------------------- Cartesian Forces: Max 0.027676465 RMS 0.006882609 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 2.51386 # 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 -1.192199 1.196823 0.295227 2 6 0 -1.410726 0.031295 -0.286424 3 1 0 -1.465367 2.127431 -0.166801 4 1 0 -0.783916 1.270053 1.282114 5 6 0 -0.787184 -1.227853 0.223071 6 1 0 -1.255465 -2.114701 -0.185444 7 1 0 -0.821733 -1.283880 1.303949 8 6 0 0.787183 -1.227853 -0.223071 9 6 0 1.410726 0.031294 0.286424 10 1 0 1.255465 -2.114701 0.185444 11 1 0 0.821732 -1.283880 -1.303949 12 6 0 1.192199 1.196823 -0.295227 13 1 0 1.465368 2.127430 0.166801 14 1 0 0.783916 1.270052 -1.282114 15 1 0 1.843389 -0.002051 1.270756 16 1 0 -1.843389 -0.002050 -1.270756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320806 0.000000 3 H 1.074300 2.100257 0.000000 4 H 1.070516 2.094689 1.816267 0.000000 5 C 2.459329 1.494605 3.445267 2.713138 0.000000 6 H 3.346825 2.153973 4.247362 3.719226 1.082899 7 H 2.703452 2.146132 3.770201 2.554306 1.082881 8 C 3.172640 2.533825 4.041668 3.312623 1.636360 9 C 2.851973 2.879017 3.587633 2.709681 2.533825 10 H 4.119381 3.454928 5.051998 4.101014 2.227179 11 H 3.573118 2.783687 4.261569 3.973463 2.218906 12 C 2.456418 2.851973 2.818720 2.529506 3.172640 13 H 2.818720 3.587633 2.949660 2.652979 4.041668 14 H 2.529506 2.709681 2.652979 3.005556 3.312623 15 H 3.406428 3.607656 4.189168 2.919094 3.085474 16 H 2.076932 1.075741 2.428231 3.042675 2.202199 6 7 8 9 10 6 H 0.000000 7 H 1.759738 0.000000 8 C 2.227179 2.218906 0.000000 9 C 3.454928 2.783687 1.494605 0.000000 10 H 2.538174 2.501213 1.082899 2.153973 0.000000 11 H 2.501213 3.082550 1.082881 2.146132 1.759738 12 C 4.119381 3.573118 2.459329 1.320806 3.346825 13 H 5.051998 4.261569 3.445267 2.100257 4.247362 14 H 4.101014 3.973463 2.713138 2.094689 3.719226 15 H 4.023271 2.957543 2.202199 1.075741 2.446804 16 H 2.446804 3.052209 3.085474 3.607656 4.023271 11 12 13 14 15 11 H 0.000000 12 C 2.703452 0.000000 13 H 3.770201 1.074300 0.000000 14 H 2.554306 1.070516 1.816267 0.000000 15 H 3.052209 2.076932 2.428231 3.042675 0.000000 16 H 2.957543 3.406428 4.189168 2.919094 4.477903 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): 4.5674415 3.9153111 2.4178755 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1260590927 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.661870048 A.U. after 11 cycles Convg = 0.1848D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-03 2.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-05 1.83D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 3.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-14 2.52D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024975419 -0.000079461 0.004759504 2 6 -0.000379889 -0.000130009 -0.001181617 3 1 -0.003566049 -0.000320688 0.000842226 4 1 -0.000793677 0.000286742 -0.000281547 5 6 0.011853026 0.000417691 -0.002230803 6 1 0.000642592 0.000082524 0.000092247 7 1 0.000565526 0.000179496 -0.000195376 8 6 -0.011853026 0.000417695 0.002230803 9 6 0.000379889 -0.000130009 0.001181617 10 1 -0.000642592 0.000082524 -0.000092247 11 1 -0.000565526 0.000179496 0.000195376 12 6 0.024975419 -0.000079470 -0.004759504 13 1 0.003566049 -0.000320689 -0.000842226 14 1 0.000793677 0.000286742 0.000281547 15 1 0.000647515 -0.000436293 -0.000207339 16 1 -0.000647514 -0.000436292 0.000207339 ------------------------------------------------------------------- Cartesian Forces: Max 0.024975419 RMS 0.005807412 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 = 0.31395 NET REACTION COORDINATE UP TO THIS POINT = 2.82780 # 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 -1.219742 1.196571 0.300242 2 6 0 -1.411633 0.030925 -0.287592 3 1 0 -1.513680 2.123561 -0.156411 4 1 0 -0.795303 1.274113 1.280027 5 6 0 -0.776086 -1.227067 0.221160 6 1 0 -1.248371 -2.113755 -0.183858 7 1 0 -0.815246 -1.281031 1.302228 8 6 0 0.776086 -1.227067 -0.221160 9 6 0 1.411633 0.030924 0.287592 10 1 0 1.248371 -2.113755 0.183858 11 1 0 0.815246 -1.281031 -1.302228 12 6 0 1.219742 1.196571 -0.300242 13 1 0 1.513681 2.123561 0.156411 14 1 0 0.795303 1.274113 -1.280027 15 1 0 1.852200 -0.007994 1.268234 16 1 0 -1.852200 -0.007993 -1.268234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319509 0.000000 3 H 1.074357 2.099226 0.000000 4 H 1.070579 2.093516 1.816860 0.000000 5 C 2.465179 1.498429 3.451567 2.716150 0.000000 6 H 3.345659 2.153385 4.245702 3.718316 1.083193 7 H 2.702981 2.145794 3.769176 2.555318 1.083122 8 C 3.182642 2.524494 4.058809 3.313416 1.613966 9 C 2.878024 2.881261 3.624048 2.720480 2.524494 10 H 4.130785 3.449280 5.069473 4.105586 2.210438 11 H 3.584355 2.776635 4.281126 3.973747 2.203624 12 C 2.512302 2.878024 2.889913 2.561966 3.182642 13 H 2.889913 3.624048 3.043481 2.704715 4.058809 14 H 2.561966 2.720480 2.704715 3.013951 3.313416 15 H 3.438723 3.615897 4.231110 2.941634 3.080648 16 H 2.076318 1.075766 2.427812 3.042114 2.205097 6 7 8 9 10 6 H 0.000000 7 H 1.757690 0.000000 8 C 2.210438 2.203624 0.000000 9 C 3.449280 2.776635 1.498429 0.000000 10 H 2.523675 2.490521 1.083193 2.153385 0.000000 11 H 2.490521 3.072734 1.083122 2.145794 1.757690 12 C 4.130785 3.584355 2.465179 1.319509 3.345659 13 H 5.069473 4.281126 3.451567 2.099226 4.245702 14 H 4.105586 3.973747 2.716150 2.093516 3.718316 15 H 4.019495 2.955850 2.205097 1.075766 2.444323 16 H 2.444323 3.050110 3.080648 3.615897 4.019495 11 12 13 14 15 11 H 0.000000 12 C 2.702981 0.000000 13 H 3.769176 1.074357 0.000000 14 H 2.555318 1.070579 1.816860 0.000000 15 H 3.050110 2.076318 2.427812 3.042114 0.000000 16 H 2.955850 3.438723 4.231110 2.941634 4.489571 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): 4.5705847 3.8673445 2.4008255 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8109975918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.665612281 A.U. after 11 cycles Convg = 0.1818D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D+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= 7.03D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-05 1.68D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-07 1.20D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 7.77D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 2.31D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 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 -0.022285121 -0.000315034 0.003898760 2 6 -0.001199626 -0.000349674 -0.000832773 3 1 -0.003344764 -0.000441682 0.000773671 4 1 -0.000948661 0.000322933 -0.000184377 5 6 0.007272360 0.000920604 -0.001072440 6 1 0.000405884 0.000074790 0.000138542 7 1 0.000401025 0.000225420 -0.000091131 8 6 -0.007272359 0.000920606 0.001072440 9 6 0.001199627 -0.000349675 0.000832773 10 1 -0.000405883 0.000074790 -0.000138542 11 1 -0.000401025 0.000225420 0.000091131 12 6 0.022285121 -0.000315042 -0.003898759 13 1 0.003344764 -0.000441684 -0.000773671 14 1 0.000948661 0.000322932 0.000184377 15 1 0.000595517 -0.000437352 -0.000191749 16 1 -0.000595517 -0.000437352 0.000191749 ------------------------------------------------------------------- Cartesian Forces: Max 0.022285121 RMS 0.004928985 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 = 0.31393 NET REACTION COORDINATE UP TO THIS POINT = 3.14174 # 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 -1.247885 1.195996 0.304958 2 6 0 -1.413785 0.030264 -0.288509 3 1 0 -1.564861 2.118142 -0.146105 4 1 0 -0.810368 1.279024 1.278650 5 6 0 -0.768475 -1.225644 0.220293 6 1 0 -1.243468 -2.112716 -0.181289 7 1 0 -0.810089 -1.277155 1.301551 8 6 0 0.768474 -1.225644 -0.220293 9 6 0 1.413785 0.030263 0.288509 10 1 0 1.243467 -2.112716 0.181289 11 1 0 0.810089 -1.277155 -1.301551 12 6 0 1.247886 1.195996 -0.304958 13 1 0 1.564862 2.118141 0.146105 14 1 0 0.810368 1.279024 -1.278650 15 1 0 1.861467 -0.014621 1.265693 16 1 0 -1.861467 -0.014621 -1.265693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318582 0.000000 3 H 1.074376 2.098175 0.000000 4 H 1.070698 2.092727 1.817500 0.000000 5 C 2.470089 1.500869 3.456788 2.719419 0.000000 6 H 3.344253 2.152409 4.243193 3.717916 1.083413 7 H 2.702099 2.145246 3.767417 2.556282 1.083283 8 C 3.194673 2.518772 4.078095 3.318574 1.598852 9 C 2.905803 2.885845 3.663395 2.736172 2.518772 10 H 4.143635 3.445876 5.088620 4.114164 2.199165 11 H 3.596193 2.771500 4.301567 3.977106 2.193291 12 C 2.569216 2.905803 2.964310 2.598291 3.194673 13 H 2.964310 3.663395 3.143335 2.761972 4.078095 14 H 2.598291 2.736172 2.761972 3.027635 3.318574 15 H 3.472273 3.625581 4.275696 2.968567 3.078316 16 H 2.075818 1.075789 2.426959 3.041712 2.206664 6 7 8 9 10 6 H 0.000000 7 H 1.756358 0.000000 8 C 2.199165 2.193291 0.000000 9 C 3.445876 2.771500 1.500869 0.000000 10 H 2.513227 2.483997 1.083413 2.152409 0.000000 11 H 2.483997 3.066124 1.083283 2.145246 1.756358 12 C 4.143635 3.596193 2.470089 1.318582 3.344253 13 H 5.088620 4.301567 3.456788 2.098175 4.243193 14 H 4.114164 3.977106 2.719419 2.092727 3.717916 15 H 4.017011 2.955079 2.206664 1.075789 2.441282 16 H 2.441282 3.047971 3.078316 3.625581 4.017011 11 12 13 14 15 11 H 0.000000 12 C 2.702099 0.000000 13 H 3.767417 1.074376 0.000000 14 H 2.556282 1.070698 1.817500 0.000000 15 H 3.047971 2.075818 2.426959 3.041712 0.000000 16 H 2.955079 3.472273 4.275696 2.968567 4.502017 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): 4.5762328 3.8100555 2.3808445 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4025000761 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.668865087 A.U. after 10 cycles Convg = 0.9557D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.42D+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= 6.95D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 7.78D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-12 3.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-14 2.11D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.31 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 -0.019754094 -0.000483303 0.003097448 2 6 -0.002013119 -0.000435726 -0.000525604 3 1 -0.002993651 -0.000511491 0.000668299 4 1 -0.001027340 0.000320556 -0.000109256 5 6 0.004239043 0.001200200 -0.000270557 6 1 0.000234061 0.000068385 0.000181218 7 1 0.000275549 0.000253853 -0.000018955 8 6 -0.004239042 0.001200201 0.000270558 9 6 0.002013119 -0.000435727 0.000525604 10 1 -0.000234061 0.000068385 -0.000181218 11 1 -0.000275549 0.000253853 0.000018954 12 6 0.019754094 -0.000483310 -0.003097448 13 1 0.002993650 -0.000511492 -0.000668299 14 1 0.001027340 0.000320556 0.000109256 15 1 0.000539243 -0.000412470 -0.000164141 16 1 -0.000539243 -0.000412470 0.000164141 ------------------------------------------------------------------- Cartesian Forces: Max 0.019754094 RMS 0.004260356 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 3.45580 # 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 -1.276263 1.195123 0.309242 2 6 0 -1.417349 0.029399 -0.289150 3 1 0 -1.616594 2.111487 -0.136502 4 1 0 -0.828535 1.284360 1.277912 5 6 0 -0.763399 -1.223698 0.220280 6 1 0 -1.240229 -2.111634 -0.177679 7 1 0 -0.805932 -1.272357 1.301751 8 6 0 0.763398 -1.223698 -0.220280 9 6 0 1.417349 0.029398 0.289150 10 1 0 1.240228 -2.111634 0.177679 11 1 0 0.805932 -1.272357 -1.301751 12 6 0 1.276264 1.195123 -0.309242 13 1 0 1.616595 2.111486 0.136502 14 1 0 0.828535 1.284359 -1.277912 15 1 0 1.871000 -0.021655 1.263304 16 1 0 -1.871000 -0.021654 -1.263304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317912 0.000000 3 H 1.074354 2.097163 0.000000 4 H 1.070862 2.092203 1.818171 0.000000 5 C 2.474195 1.502472 3.461025 2.722716 0.000000 6 H 3.342609 2.151236 4.240058 3.717662 1.083590 7 H 2.700878 2.144613 3.765122 2.556928 1.083400 8 C 3.208008 2.516080 4.098151 3.327039 1.589089 9 C 2.935110 2.893086 3.704199 2.756188 2.516080 10 H 4.157485 3.444513 5.108316 4.125902 2.191977 11 H 3.608226 2.768196 4.321671 3.982831 2.186720 12 C 2.626389 2.935110 3.039439 2.637650 3.208008 13 H 3.039439 3.704199 3.244695 2.822342 4.098151 14 H 2.637650 2.756188 2.822342 3.046000 3.327039 15 H 3.506572 3.636752 4.321234 2.998895 3.077802 16 H 2.075370 1.075816 2.425839 3.041411 2.207422 6 7 8 9 10 6 H 0.000000 7 H 1.755480 0.000000 8 C 2.191977 2.186720 0.000000 9 C 3.444513 2.768196 1.502472 0.000000 10 H 2.505782 2.480865 1.083590 2.151236 0.000000 11 H 2.480865 3.062079 1.083400 2.144613 1.755480 12 C 4.157485 3.608226 2.474195 1.317912 3.342609 13 H 5.108316 4.321671 3.461025 2.097163 4.240058 14 H 4.125902 3.982831 2.722716 2.092203 3.717662 15 H 4.015493 2.954945 2.207422 1.075816 2.438128 16 H 2.438128 3.046003 3.077802 3.636752 4.015493 11 12 13 14 15 11 H 0.000000 12 C 2.700878 0.000000 13 H 3.765122 1.074354 0.000000 14 H 2.556928 1.070862 1.818171 0.000000 15 H 3.046003 2.075370 2.425839 3.041411 0.000000 16 H 2.954945 3.506572 4.321234 2.998895 4.515120 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): 4.5841689 3.7463009 2.3587089 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9228496200 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.671716481 A.U. after 10 cycles Convg = 0.8825D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-01 1.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-03 2.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.88D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-07 1.15D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.68D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-12 3.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-14 1.94D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.20 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 -0.017446206 -0.000591424 0.002408140 2 6 -0.002641757 -0.000473705 -0.000284594 3 1 -0.002600359 -0.000526821 0.000548485 4 1 -0.001045072 0.000294237 -0.000057262 5 6 0.002511668 0.001348482 0.000214678 6 1 0.000139770 0.000060715 0.000212905 7 1 0.000204067 0.000267658 0.000023661 8 6 -0.002511668 0.001348483 -0.000214678 9 6 0.002641757 -0.000473706 0.000284594 10 1 -0.000139770 0.000060715 -0.000212905 11 1 -0.000204067 0.000267658 -0.000023661 12 6 0.017446205 -0.000591430 -0.002408139 13 1 0.002600359 -0.000526822 -0.000548485 14 1 0.001045072 0.000294236 0.000057262 15 1 0.000483871 -0.000379140 -0.000133705 16 1 -0.000483871 -0.000379139 0.000133705 ------------------------------------------------------------------- Cartesian Forces: Max 0.017446206 RMS 0.003736513 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 3.77000 # 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 -1.304675 1.193988 0.313042 2 6 0 -1.422260 0.028355 -0.289531 3 1 0 -1.667450 2.103956 -0.127958 4 1 0 -0.849207 1.289797 1.277685 5 6 0 -0.759866 -1.221291 0.220922 6 1 0 -1.237869 -2.110568 -0.173036 7 1 0 -0.802195 -1.266724 1.302634 8 6 0 0.759866 -1.221291 -0.220922 9 6 0 1.422260 0.028355 0.289531 10 1 0 1.237869 -2.110569 0.173036 11 1 0 0.802194 -1.266724 -1.302634 12 6 0 1.304675 1.193988 -0.313042 13 1 0 1.667451 2.103956 0.127958 14 1 0 0.849207 1.289797 -1.277685 15 1 0 1.880655 -0.028991 1.261148 16 1 0 -1.880655 -0.028991 -1.261148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317430 0.000000 3 H 1.074304 2.096269 0.000000 4 H 1.071058 2.091840 1.818848 0.000000 5 C 2.477675 1.503643 3.464490 2.725856 0.000000 6 H 3.340783 2.150015 4.236601 3.717276 1.083746 7 H 2.699422 2.143991 3.762545 2.557075 1.083492 8 C 3.221959 2.515551 4.117981 3.337739 1.582659 9 C 2.965709 2.902862 3.745494 2.779793 2.515551 10 H 4.171837 3.444597 5.127738 4.139882 2.187248 11 H 3.620001 2.766190 4.340563 3.990109 2.182503 12 C 2.683410 2.965709 3.113812 2.679328 3.221959 13 H 3.113812 3.745494 3.344705 2.884145 4.117981 14 H 2.679328 2.779793 2.884145 3.068310 3.337739 15 H 3.541314 3.649266 4.366707 3.031769 3.078311 16 H 2.074971 1.075850 2.424673 3.041178 2.207777 6 7 8 9 10 6 H 0.000000 7 H 1.754846 0.000000 8 C 2.187248 2.182503 0.000000 9 C 3.444597 2.766190 1.503643 0.000000 10 H 2.499809 2.479904 1.083746 2.150015 0.000000 11 H 2.479904 3.059654 1.083492 2.143991 1.754846 12 C 4.171837 3.620001 2.477675 1.317430 3.340783 13 H 5.127738 4.340563 3.464490 2.096269 4.236601 14 H 4.139882 3.990109 2.725856 2.091840 3.717276 15 H 4.014354 2.954892 2.207777 1.075850 2.435185 16 H 2.435185 3.044345 3.078311 3.649266 4.014354 11 12 13 14 15 11 H 0.000000 12 C 2.699422 0.000000 13 H 3.762545 1.074304 0.000000 14 H 2.557075 1.071058 1.818848 0.000000 15 H 3.044345 2.074971 2.424673 3.041178 0.000000 16 H 2.954892 3.541314 4.366707 3.031769 4.528734 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): 4.5942231 3.6788194 2.3352285 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3993552552 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.674227355 A.U. after 10 cycles Convg = 0.8190D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.41D+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= 6.77D-01 1.81D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-09 7.49D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 3.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-14 1.85D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015369553 -0.000660591 0.001839205 2 6 -0.003011757 -0.000500257 -0.000108903 3 1 -0.002223533 -0.000506031 0.000432408 4 1 -0.001021265 0.000258454 -0.000024392 5 6 0.001603713 0.001429540 0.000502897 6 1 0.000098684 0.000052997 0.000235218 7 1 0.000172479 0.000273003 0.000047816 8 6 -0.001603712 0.001429540 -0.000502897 9 6 0.003011757 -0.000500258 0.000108903 10 1 -0.000098684 0.000052997 -0.000235218 11 1 -0.000172479 0.000273003 -0.000047816 12 6 0.015369552 -0.000660596 -0.001839205 13 1 0.002223533 -0.000506032 -0.000432408 14 1 0.001021265 0.000258454 0.000024392 15 1 0.000429036 -0.000347111 -0.000106376 16 1 -0.000429036 -0.000347111 0.000106376 ------------------------------------------------------------------- Cartesian Forces: Max 0.015369553 RMS 0.003299187 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.08427 # 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 -1.333025 1.192614 0.316349 2 6 0 -1.428308 0.027126 -0.289681 3 1 0 -1.716789 2.095813 -0.120632 4 1 0 -0.871906 1.295162 1.277850 5 6 0 -0.757178 -1.218440 0.222108 6 1 0 -1.235809 -2.109547 -0.167325 7 1 0 -0.798376 -1.260262 1.304089 8 6 0 0.757178 -1.218440 -0.222109 9 6 0 1.428308 0.027126 0.289681 10 1 0 1.235808 -2.109548 0.167325 11 1 0 0.798376 -1.260262 -1.304089 12 6 0 1.333026 1.192614 -0.316349 13 1 0 1.716790 2.095813 0.120632 14 1 0 0.871906 1.295162 -1.277850 15 1 0 1.890273 -0.036641 1.259251 16 1 0 -1.890273 -0.036640 -1.259251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317085 0.000000 3 H 1.074242 2.095535 0.000000 4 H 1.071276 2.091567 1.819512 0.000000 5 C 2.480658 1.504586 3.467362 2.728727 0.000000 6 H 3.338811 2.148814 4.233034 3.716585 1.083891 7 H 2.697792 2.143429 3.759861 2.556616 1.083572 8 C 3.236057 2.516416 4.137038 3.349923 1.578164 9 C 2.997338 2.914775 3.786748 2.806310 2.516416 10 H 4.186333 3.445540 5.146437 4.155451 2.183820 11 H 3.631155 2.764871 4.357736 3.998305 2.179627 12 C 2.740097 2.997338 3.186761 2.722813 3.236057 13 H 3.186761 3.786748 3.442045 2.946446 4.137038 14 H 2.722813 2.806310 2.946446 3.093944 3.349923 15 H 3.576281 3.662818 4.411614 3.066542 3.079174 16 H 2.074634 1.075892 2.423615 3.040995 2.207936 6 7 8 9 10 6 H 0.000000 7 H 1.754336 0.000000 8 C 2.183820 2.179627 0.000000 9 C 3.445540 2.764871 1.504586 0.000000 10 H 2.494170 2.480207 1.083891 2.148814 0.000000 11 H 2.480207 3.058139 1.083572 2.143429 1.754336 12 C 4.186333 3.631155 2.480658 1.317085 3.338811 13 H 5.146437 4.357736 3.467362 2.095535 4.233034 14 H 4.155451 3.998305 2.728727 2.091567 3.716585 15 H 4.013035 2.954335 2.207936 1.075892 2.432605 16 H 2.432605 3.043058 3.079174 3.662818 4.013035 11 12 13 14 15 11 H 0.000000 12 C 2.697792 0.000000 13 H 3.759861 1.074242 0.000000 14 H 2.556616 1.071276 1.819512 0.000000 15 H 3.043058 2.074634 2.423615 3.040995 0.000000 16 H 2.954335 3.576281 4.411614 3.066542 4.542618 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): 4.6063140 3.6096521 2.3110577 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8548006324 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.676441122 A.U. after 10 cycles Convg = 0.7651D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+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= 6.67D-01 1.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 7.23D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-14 1.87D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013512300 -0.000703679 0.001378411 2 6 -0.003138117 -0.000521024 0.000014010 3 1 -0.001888612 -0.000468651 0.000329566 4 1 -0.000973041 0.000222233 -0.000004739 5 6 0.001128612 0.001467993 0.000691397 6 1 0.000083143 0.000046879 0.000252499 7 1 0.000162648 0.000274859 0.000062439 8 6 -0.001128611 0.001467993 -0.000691397 9 6 0.003138117 -0.000521025 -0.000014010 10 1 -0.000083143 0.000046879 -0.000252499 11 1 -0.000162648 0.000274859 -0.000062439 12 6 0.013512300 -0.000703684 -0.001378411 13 1 0.001888611 -0.000468651 -0.000329566 14 1 0.000973041 0.000222233 0.000004739 15 1 0.000373042 -0.000318608 -0.000083571 16 1 -0.000373042 -0.000318608 0.000083572 ------------------------------------------------------------------- Cartesian Forces: Max 0.013512300 RMS 0.002917772 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 4.39858 # 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 -1.361270 1.191014 0.319173 2 6 0 -1.435226 0.025700 -0.289632 3 1 0 -1.764425 2.087214 -0.114587 4 1 0 -0.896304 1.300387 1.278322 5 6 0 -0.754927 -1.215158 0.223817 6 1 0 -1.233760 -2.108570 -0.160441 7 1 0 -0.794129 -1.252910 1.306094 8 6 0 0.754927 -1.215158 -0.223817 9 6 0 1.435226 0.025700 0.289632 10 1 0 1.233760 -2.108570 0.160441 11 1 0 0.794129 -1.252910 -1.306094 12 6 0 1.361271 1.191013 -0.319173 13 1 0 1.764426 2.087214 0.114587 14 1 0 0.896304 1.300387 -1.278322 15 1 0 1.899640 -0.044638 1.257627 16 1 0 -1.899640 -0.044637 -1.257627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316840 0.000000 3 H 1.074177 2.094959 0.000000 4 H 1.071505 2.091349 1.820145 0.000000 5 C 2.483225 1.505378 3.469765 2.731288 0.000000 6 H 3.336696 2.147647 4.229458 3.715495 1.084029 7 H 2.696002 2.142939 3.757158 2.555491 1.083645 8 C 3.250045 2.518101 4.155085 3.363176 1.574813 9 C 3.029723 2.928317 3.827663 2.835201 2.518101 10 H 4.200789 3.446906 5.164239 4.172267 2.181072 11 H 3.641428 2.763704 4.372907 4.007005 2.177527 12 C 2.796375 3.029723 3.258068 2.767778 3.250045 13 H 3.258068 3.827663 3.536285 3.008796 4.155085 14 H 2.767778 2.835201 3.008796 3.122478 3.363176 15 H 3.611242 3.676994 4.455686 3.102712 3.079872 16 H 2.074361 1.075938 2.422729 3.040857 2.207977 6 7 8 9 10 6 H 0.000000 7 H 1.753897 0.000000 8 C 2.181072 2.177527 0.000000 9 C 3.446906 2.763704 1.505378 0.000000 10 H 2.488297 2.481332 1.084029 2.147647 0.000000 11 H 2.481332 3.057137 1.083645 2.142939 1.753897 12 C 4.200789 3.641428 2.483225 1.316840 3.336696 13 H 5.164239 4.372907 3.469765 2.094959 4.229458 14 H 4.172267 4.007005 2.731288 2.091349 3.715495 15 H 4.011101 2.952738 2.207977 1.075938 2.430438 16 H 2.430438 3.042161 3.079872 3.676994 4.011101 11 12 13 14 15 11 H 0.000000 12 C 2.696002 0.000000 13 H 3.757158 1.074177 0.000000 14 H 2.555491 1.071505 1.820145 0.000000 15 H 3.042161 2.074361 2.422729 3.040857 0.000000 16 H 2.952738 3.611242 4.455686 3.102712 4.556428 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): 4.6203725 3.5401897 2.2866720 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3051937620 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.678392607 A.U. after 10 cycles Convg = 0.7204D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+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= 6.58D-01 1.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-03 2.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-07 9.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 6.91D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.87D-08. Inverted reduced A of dimension 313 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 -0.011858602 -0.000726200 0.001009006 2 6 -0.003075715 -0.000532071 0.000098768 3 1 -0.001600492 -0.000426456 0.000242474 4 1 -0.000912923 0.000189459 0.000006739 5 6 0.000866986 0.001469638 0.000831823 6 1 0.000076439 0.000042891 0.000267546 7 1 0.000162653 0.000275388 0.000071969 8 6 -0.000866985 0.001469638 -0.000831823 9 6 0.003075715 -0.000532072 -0.000098768 10 1 -0.000076439 0.000042891 -0.000267546 11 1 -0.000162653 0.000275388 -0.000071969 12 6 0.011858601 -0.000726204 -0.001009006 13 1 0.001600491 -0.000426456 -0.000242474 14 1 0.000912923 0.000189459 -0.000006739 15 1 0.000315294 -0.000292647 -0.000064559 16 1 -0.000315294 -0.000292647 0.000064559 ------------------------------------------------------------------- Cartesian Forces: Max 0.011858602 RMS 0.002578564 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 4.71290 # 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 -1.389385 1.189199 0.321534 2 6 0 -1.442745 0.024073 -0.289405 3 1 0 -1.810362 2.078246 -0.109851 4 1 0 -0.922203 1.305462 1.279055 5 6 0 -0.752887 -1.211467 0.226073 6 1 0 -1.231635 -2.107624 -0.152229 7 1 0 -0.789220 -1.244578 1.308670 8 6 0 0.752886 -1.211467 -0.226073 9 6 0 1.442745 0.024073 0.289405 10 1 0 1.231634 -2.107625 0.152229 11 1 0 0.789219 -1.244578 -1.308670 12 6 0 1.389385 1.189199 -0.321534 13 1 0 1.810363 2.078246 0.109851 14 1 0 0.922204 1.305462 -1.279055 15 1 0 1.908488 -0.052996 1.256304 16 1 0 -1.908489 -0.052995 -1.256304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316667 0.000000 3 H 1.074113 2.094519 0.000000 4 H 1.071738 2.091169 1.820737 0.000000 5 C 2.485446 1.506048 3.471788 2.733564 0.000000 6 H 3.334423 2.146513 4.225900 3.713958 1.084163 7 H 2.694050 2.142525 3.754476 2.553677 1.083712 8 C 3.263801 2.520192 4.172046 3.377317 1.572193 9 C 3.062598 2.942970 3.868040 2.866068 2.520192 10 H 4.215146 3.448403 5.181114 4.190217 2.178733 11 H 3.650637 2.762253 4.385904 4.015967 2.175919 12 C 2.852210 3.062598 3.327702 2.814045 3.263801 13 H 3.327702 3.868040 3.627384 3.071018 4.172046 14 H 2.814045 2.866068 3.071018 3.153691 3.377317 15 H 3.645931 3.691330 4.498713 3.139863 3.079992 16 H 2.074148 1.075988 2.422018 3.040759 2.207921 6 7 8 9 10 6 H 0.000000 7 H 1.753512 0.000000 8 C 2.178733 2.175919 0.000000 9 C 3.448403 2.762253 1.506048 0.000000 10 H 2.482013 2.483154 1.084163 2.146513 0.000000 11 H 2.483154 3.056458 1.083712 2.142525 1.753512 12 C 4.215146 3.650637 2.485446 1.316667 3.334423 13 H 5.181114 4.385904 3.471788 2.094519 4.225900 14 H 4.190217 4.015967 2.733564 2.091169 3.713958 15 H 4.008221 2.949617 2.207921 1.075988 2.428706 16 H 2.428706 3.041664 3.079992 3.691330 4.008221 11 12 13 14 15 11 H 0.000000 12 C 2.694050 0.000000 13 H 3.754476 1.074113 0.000000 14 H 2.553677 1.071738 1.820737 0.000000 15 H 3.041664 2.074148 2.422018 3.040759 0.000000 16 H 2.949617 3.645931 4.498713 3.139864 4.569739 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): 4.6362898 3.4713726 2.2624070 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7610051455 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680111800 A.U. after 10 cycles Convg = 0.6666D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+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= 6.49D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-07 8.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 6.55D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.86D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.19 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 -0.010391812 -0.000731905 0.000715454 2 6 -0.002884955 -0.000530221 0.000157898 3 1 -0.001355458 -0.000384716 0.000170241 4 1 -0.000848912 0.000160976 0.000013388 5 6 0.000712958 0.001438123 0.000944016 6 1 0.000071713 0.000040910 0.000280883 7 1 0.000166281 0.000274754 0.000077833 8 6 -0.000712958 0.001438123 -0.000944016 9 6 0.002884955 -0.000530222 -0.000157898 10 1 -0.000071713 0.000040910 -0.000280883 11 1 -0.000166281 0.000274754 -0.000077833 12 6 0.010391812 -0.000731909 -0.000715454 13 1 0.001355458 -0.000384716 -0.000170241 14 1 0.000848912 0.000160976 -0.000013388 15 1 0.000256648 -0.000267918 -0.000048477 16 1 -0.000256648 -0.000267918 0.000048477 ------------------------------------------------------------------- Cartesian Forces: Max 0.010391812 RMS 0.002275137 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.02723 # 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 -1.417353 1.187181 0.323456 2 6 0 -1.450614 0.022252 -0.289015 3 1 0 -1.854660 2.068961 -0.106445 4 1 0 -0.949506 1.310399 1.280042 5 6 0 -0.750921 -1.207398 0.228923 6 1 0 -1.229438 -2.106697 -0.142529 7 1 0 -0.783482 -1.235181 1.311852 8 6 0 0.750921 -1.207399 -0.228923 9 6 0 1.450614 0.022252 0.289015 10 1 0 1.229437 -2.106697 0.142529 11 1 0 0.783481 -1.235182 -1.311852 12 6 0 1.417354 1.187181 -0.323456 13 1 0 1.854661 2.068960 0.106445 14 1 0 0.949507 1.310398 -1.280042 15 1 0 1.916524 -0.061701 1.255319 16 1 0 -1.916524 -0.061701 -1.255319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316543 0.000000 3 H 1.074052 2.094183 0.000000 4 H 1.071971 2.091021 1.821281 0.000000 5 C 2.487384 1.506609 3.473505 2.735615 0.000000 6 H 3.331979 2.145414 4.222359 3.711955 1.084293 7 H 2.691944 2.142191 3.751846 2.551187 1.083775 8 C 3.277277 2.522382 4.187909 3.392305 1.570080 9 C 3.095720 2.958250 3.907716 2.898627 2.522382 10 H 4.229405 3.449831 5.197092 4.209308 2.176700 11 H 3.658654 2.760167 4.396607 4.025064 2.174661 12 C 2.907586 3.095720 3.395689 2.861541 3.277277 13 H 3.395689 3.907716 3.715425 3.133065 4.187909 14 H 2.861541 2.898627 3.133065 3.187520 3.392305 15 H 3.680056 3.705352 4.540479 3.177640 3.079184 16 H 2.073983 1.076041 2.421458 3.040697 2.207765 6 7 8 9 10 6 H 0.000000 7 H 1.753180 0.000000 8 C 2.176700 2.174661 0.000000 9 C 3.449831 2.760167 1.506609 0.000000 10 H 2.475344 2.485699 1.084293 2.145414 0.000000 11 H 2.485699 3.056010 1.083775 2.142191 1.753180 12 C 4.229405 3.658654 2.487384 1.316543 3.331979 13 H 5.197092 4.396607 3.473505 2.094183 4.222359 14 H 4.209308 4.025064 2.735615 2.091021 3.711955 15 H 4.004131 2.944534 2.207765 1.076041 2.427426 16 H 2.427426 3.041580 3.079184 3.705352 4.004131 11 12 13 14 15 11 H 0.000000 12 C 2.691944 0.000000 13 H 3.751846 1.074052 0.000000 14 H 2.551187 1.071971 1.821281 0.000000 15 H 3.041580 2.073983 2.421458 3.040697 0.000000 16 H 2.944534 3.680056 4.540479 3.177640 4.582091 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): 4.6539198 3.4038552 2.2385047 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2291223975 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681625328 A.U. after 10 cycles Convg = 0.6463D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+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= 6.41D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-03 2.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-05 1.33D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 6.16D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.83D-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 -0.009094830 -0.000725020 0.000484825 2 6 -0.002617541 -0.000514985 0.000200353 3 1 -0.001147690 -0.000345429 0.000111126 4 1 -0.000785470 0.000136300 0.000017008 5 6 0.000617009 0.001379669 0.001032290 6 1 0.000067216 0.000040747 0.000291670 7 1 0.000170332 0.000272342 0.000080100 8 6 -0.000617009 0.001379669 -0.001032290 9 6 0.002617540 -0.000514986 -0.000200354 10 1 -0.000067216 0.000040747 -0.000291670 11 1 -0.000170332 0.000272342 -0.000080100 12 6 0.009094830 -0.000725023 -0.000484825 13 1 0.001147690 -0.000345430 -0.000111126 14 1 0.000785470 0.000136300 -0.000017008 15 1 0.000198940 -0.000243621 -0.000035025 16 1 -0.000198940 -0.000243621 0.000035025 ------------------------------------------------------------------- Cartesian Forces: Max 0.009094830 RMS 0.002003840 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.34157 # 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 -1.445160 1.184969 0.324966 2 6 0 -1.458614 0.020250 -0.288465 3 1 0 -1.897383 2.059394 -0.104379 4 1 0 -0.978167 1.315203 1.281295 5 6 0 -0.748941 -1.202989 0.232403 6 1 0 -1.227201 -2.105769 -0.131218 7 1 0 -0.776801 -1.224664 1.315664 8 6 0 0.748941 -1.202989 -0.232403 9 6 0 1.458614 0.020250 0.288465 10 1 0 1.227200 -2.105770 0.131218 11 1 0 0.776801 -1.224665 -1.315664 12 6 0 1.445161 1.184969 -0.324966 13 1 0 1.897384 2.059393 0.104379 14 1 0 0.978167 1.315202 -1.281295 15 1 0 1.923460 -0.070711 1.254710 16 1 0 -1.923460 -0.070710 -1.254710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316453 0.000000 3 H 1.073993 2.093923 0.000000 4 H 1.072199 2.090904 1.821777 0.000000 5 C 2.489103 1.507068 3.474980 2.737519 0.000000 6 H 3.329350 2.144350 4.218821 3.709483 1.084419 7 H 2.689707 2.141941 3.749302 2.548069 1.083836 8 C 3.290454 2.524432 4.202685 3.408148 1.568342 9 C 3.128867 2.973730 3.946537 2.932663 2.524432 10 H 4.243585 3.451042 5.212208 4.229583 2.174945 11 H 3.665394 2.757178 4.404942 4.034233 2.173677 12 C 2.962493 3.128867 3.462062 2.910249 3.290454 13 H 3.462062 3.946537 3.800505 3.194956 4.202685 14 H 2.910249 2.932663 3.194956 3.223990 3.408148 15 H 3.713321 3.718613 4.580754 3.215727 3.077156 16 H 2.073856 1.076096 2.421009 3.040667 2.207500 6 7 8 9 10 6 H 0.000000 7 H 1.752905 0.000000 8 C 2.174945 2.173677 0.000000 9 C 3.451042 2.757178 1.507068 0.000000 10 H 2.468392 2.489032 1.084419 2.144350 0.000000 11 H 2.489032 3.055743 1.083836 2.141941 1.752905 12 C 4.243585 3.665394 2.489103 1.316453 3.329350 13 H 5.212208 4.404942 3.474980 2.093923 4.218821 14 H 4.229583 4.034233 2.737519 2.090904 3.709483 15 H 3.998615 2.937130 2.207500 1.076096 2.426618 16 H 2.426618 3.041917 3.077156 3.718613 3.998615 11 12 13 14 15 11 H 0.000000 12 C 2.689707 0.000000 13 H 3.749302 1.073993 0.000000 14 H 2.548069 1.072199 1.821777 0.000000 15 H 3.041917 2.073856 2.421009 3.040667 0.000000 16 H 2.937130 3.713321 4.580754 3.215727 4.593035 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): 4.6731065 3.3381025 2.2151456 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7143051687 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682957103 A.U. after 10 cycles Convg = 0.6122D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+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= 6.33D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 5.75D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 1.79D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 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 -0.007950649 -0.000709884 0.000306838 2 6 -0.002313691 -0.000487486 0.000231458 3 1 -0.000971669 -0.000309353 0.000063662 4 1 -0.000724610 0.000114557 0.000018338 5 6 0.000553905 0.001301839 0.001094964 6 1 0.000063036 0.000042278 0.000298637 7 1 0.000172918 0.000267474 0.000078466 8 6 -0.000553905 0.001301839 -0.001094964 9 6 0.002313691 -0.000487487 -0.000231458 10 1 -0.000063036 0.000042278 -0.000298637 11 1 -0.000172918 0.000267474 -0.000078466 12 6 0.007950649 -0.000709886 -0.000306838 13 1 0.000971669 -0.000309353 -0.000063662 14 1 0.000724610 0.000114557 -0.000018338 15 1 0.000144403 -0.000219424 -0.000024372 16 1 -0.000144404 -0.000219424 0.000024372 ------------------------------------------------------------------- Cartesian Forces: Max 0.007950649 RMS 0.001761987 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.65590 # 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 -1.472789 1.182569 0.326097 2 6 0 -1.466558 0.018089 -0.287758 3 1 0 -1.938596 2.049571 -0.103639 4 1 0 -1.008153 1.319865 1.282835 5 6 0 -0.746885 -1.198277 0.236531 6 1 0 -1.224950 -2.104818 -0.118243 7 1 0 -0.769119 -1.213012 1.320096 8 6 0 0.746885 -1.198277 -0.236531 9 6 0 1.466558 0.018089 0.287758 10 1 0 1.224950 -2.104819 0.118243 11 1 0 0.769119 -1.213012 -1.320096 12 6 0 1.472789 1.182568 -0.326097 13 1 0 1.938596 2.049571 0.103639 14 1 0 1.008153 1.319865 -1.282835 15 1 0 1.929054 -0.079957 1.254502 16 1 0 -1.929054 -0.079957 -1.254502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316385 0.000000 3 H 1.073938 2.093714 0.000000 4 H 1.072420 2.090818 1.822225 0.000000 5 C 2.490659 1.507433 3.476263 2.739352 0.000000 6 H 3.326526 2.143326 4.215265 3.706545 1.084541 7 H 2.687377 2.141781 3.746885 2.544405 1.083894 8 C 3.303321 2.526163 4.216395 3.424860 1.566887 9 C 3.161842 2.989045 3.984368 2.967995 2.526163 10 H 4.257689 3.451926 5.226491 4.251057 2.173464 11 H 3.670819 2.753105 4.410889 4.043441 2.172918 12 C 3.016917 3.161842 3.526858 2.960166 3.303321 13 H 3.526858 3.984368 3.882729 3.256732 4.216395 14 H 2.960166 2.967995 3.256732 3.263150 3.424860 15 H 3.745457 3.730733 4.619324 3.253843 3.073688 16 H 2.073751 1.076155 2.420634 3.040665 2.207112 6 7 8 9 10 6 H 0.000000 7 H 1.752690 0.000000 8 C 2.173464 2.172918 0.000000 9 C 3.451926 2.753105 1.507433 0.000000 10 H 2.461288 2.493207 1.084541 2.143326 0.000000 11 H 2.493207 3.055617 1.083894 2.141781 1.752690 12 C 4.257689 3.670819 2.490659 1.316385 3.326526 13 H 5.226491 4.410889 3.476263 2.093714 4.215265 14 H 4.251057 4.043441 2.739352 2.090818 3.706545 15 H 3.991521 2.927159 2.207112 1.076155 2.426296 16 H 2.426296 3.042667 3.073688 3.730733 3.991521 11 12 13 14 15 11 H 0.000000 12 C 2.687377 0.000000 13 H 3.746885 1.073938 0.000000 14 H 2.544405 1.072420 1.822225 0.000000 15 H 3.042667 2.073751 2.420634 3.040665 0.000000 16 H 2.927159 3.745457 4.619324 3.253843 4.602185 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): 4.6937100 3.2744329 2.1924623 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2199100197 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.684128571 A.U. after 10 cycles Convg = 0.5585D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+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= 6.25D-01 1.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-07 8.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-10 5.32D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.75D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.35 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 -0.006942918 -0.000690113 0.000173429 2 6 -0.002003277 -0.000449379 0.000253747 3 1 -0.000822679 -0.000276807 0.000026839 4 1 -0.000666858 0.000094915 0.000017569 5 6 0.000508908 0.001211691 0.001128770 6 1 0.000059621 0.000045332 0.000300572 7 1 0.000172775 0.000259629 0.000072761 8 6 -0.000508908 0.001211691 -0.001128770 9 6 0.002003277 -0.000449379 -0.000253747 10 1 -0.000059621 0.000045332 -0.000300572 11 1 -0.000172775 0.000259629 -0.000072761 12 6 0.006942918 -0.000690116 -0.000173429 13 1 0.000822679 -0.000276807 -0.000026839 14 1 0.000666858 0.000094915 -0.000017569 15 1 0.000095189 -0.000195266 -0.000016843 16 1 -0.000095189 -0.000195266 0.000016843 ------------------------------------------------------------------- Cartesian Forces: Max 0.006942918 RMS 0.001547112 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.97023 # 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 -1.500224 1.179979 0.326894 2 6 0 -1.474303 0.015799 -0.286894 3 1 0 -1.978373 2.039512 -0.104163 4 1 0 -1.039418 1.324355 1.284678 5 6 0 -0.744714 -1.193296 0.241287 6 1 0 -1.222698 -2.103811 -0.103641 7 1 0 -0.760444 -1.200263 1.325099 8 6 0 0.744713 -1.193296 -0.241287 9 6 0 1.474303 0.015799 0.286894 10 1 0 1.222697 -2.103811 0.103641 11 1 0 0.760443 -1.200263 -1.325099 12 6 0 1.500225 1.179979 -0.326894 13 1 0 1.978374 2.039511 0.104163 14 1 0 1.039419 1.324354 -1.284678 15 1 0 1.933147 -0.089350 1.254701 16 1 0 -1.933147 -0.089349 -1.254701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316329 0.000000 3 H 1.073887 2.093535 0.000000 4 H 1.072631 2.090761 1.822626 0.000000 5 C 2.492100 1.507709 3.477398 2.741182 0.000000 6 H 3.323501 2.142343 4.211671 3.703153 1.084658 7 H 2.685003 2.141710 3.744634 2.540306 1.083948 8 C 3.315873 2.527454 4.229072 3.442421 1.565653 9 C 3.194484 3.003916 4.021108 3.004444 2.527454 10 H 4.271700 3.452401 5.239958 4.273679 2.172255 11 H 3.674949 2.747866 4.414515 4.052669 2.172351 12 C 3.070852 3.194484 3.590132 3.011278 3.315873 13 H 3.590132 4.021108 3.962228 3.318453 4.229072 14 H 3.011278 3.004444 3.318453 3.305019 3.442421 15 H 3.776250 3.741428 4.656023 3.291748 3.068655 16 H 2.073658 1.076218 2.420296 3.040684 2.206593 6 7 8 9 10 6 H 0.000000 7 H 1.752534 0.000000 8 C 2.172255 2.172351 0.000000 9 C 3.452401 2.747866 1.507709 0.000000 10 H 2.454164 2.498240 1.084658 2.142343 0.000000 11 H 2.498240 3.055592 1.083948 2.141710 1.752534 12 C 4.271700 3.674949 2.492100 1.316329 3.323501 13 H 5.239958 4.414515 3.477398 2.093535 4.211671 14 H 4.273679 4.052669 2.741182 2.090761 3.703153 15 H 3.982776 2.914535 2.206593 1.076218 2.426465 16 H 2.426465 3.043802 3.068655 3.741428 3.982776 11 12 13 14 15 11 H 0.000000 12 C 2.685003 0.000000 13 H 3.744634 1.073887 0.000000 14 H 2.540306 1.072631 1.822626 0.000000 15 H 3.043802 2.073658 2.420296 3.040684 0.000000 16 H 2.914535 3.776250 4.656023 3.291748 4.609266 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): 4.7156244 3.2130297 2.1705402 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7480721219 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.685158717 A.U. after 10 cycles Convg = 0.4772D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+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= 6.18D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-07 8.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 4.90D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.90D-15 1.69D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.42 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 -0.006056150 -0.000668202 0.000078132 2 6 -0.001707415 -0.000402382 0.000268100 3 1 -0.000696697 -0.000247880 -0.000000108 4 1 -0.000611944 0.000076750 0.000014797 5 6 0.000472447 0.001114899 0.001130908 6 1 0.000057243 0.000049574 0.000296522 7 1 0.000169062 0.000248467 0.000063207 8 6 -0.000472447 0.001114899 -0.001130908 9 6 0.001707415 -0.000402383 -0.000268100 10 1 -0.000057244 0.000049574 -0.000296522 11 1 -0.000169062 0.000248467 -0.000063207 12 6 0.006056150 -0.000668204 -0.000078132 13 1 0.000696697 -0.000247880 0.000000108 14 1 0.000611944 0.000076750 -0.000014797 15 1 0.000053024 -0.000171225 -0.000012608 16 1 -0.000053024 -0.000171225 0.000012608 ------------------------------------------------------------------- Cartesian Forces: Max 0.006056150 RMS 0.001356642 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 6.28457 # 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 -1.527459 1.177194 0.327414 2 6 0 -1.481753 0.013419 -0.285878 3 1 0 -2.016821 2.029226 -0.105827 4 1 0 -1.071886 1.328614 1.286836 5 6 0 -0.742408 -1.188079 0.246612 6 1 0 -1.220434 -2.102706 -0.087559 7 1 0 -0.750855 -1.186510 1.330577 8 6 0 0.742408 -1.188079 -0.246612 9 6 0 1.481753 0.013418 0.285878 10 1 0 1.220434 -2.102707 0.087559 11 1 0 0.750854 -1.186511 -1.330577 12 6 0 1.527459 1.177193 -0.327414 13 1 0 2.016821 2.029225 0.105827 14 1 0 1.071886 1.328614 -1.286836 15 1 0 1.935680 -0.098778 1.255285 16 1 0 -1.935680 -0.098777 -1.255285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316278 0.000000 3 H 1.073840 2.093370 0.000000 4 H 1.072831 2.090733 1.822984 0.000000 5 C 2.493461 1.507903 3.478418 2.743058 0.000000 6 H 3.320273 2.141402 4.208020 3.699323 1.084768 7 H 2.682638 2.141721 3.742578 2.535908 1.084000 8 C 3.328110 2.528246 4.240780 3.460762 1.564592 9 C 3.226678 3.018156 4.056714 3.041829 2.528246 10 H 4.285579 3.452427 5.252626 4.297320 2.171311 11 H 3.677872 2.741488 4.415994 4.061907 2.171948 12 C 3.124312 3.226678 3.651983 3.063548 3.328110 13 H 3.651983 4.056714 4.039191 3.380200 4.240780 14 H 3.063548 3.041829 3.380200 3.349560 3.460762 15 H 3.805572 3.750549 4.690766 3.329249 3.062051 16 H 2.073567 1.076284 2.419965 3.040718 2.205940 6 7 8 9 10 6 H 0.000000 7 H 1.752436 0.000000 8 C 2.171311 2.171948 0.000000 9 C 3.452427 2.741488 1.507903 0.000000 10 H 2.447142 2.504094 1.084768 2.141402 0.000000 11 H 2.504094 3.055630 1.084000 2.141721 1.752436 12 C 4.285579 3.677872 2.493461 1.316278 3.320273 13 H 5.252626 4.415994 3.478418 2.093370 4.208020 14 H 4.297320 4.061907 2.743058 2.090733 3.699323 15 H 3.972407 2.899362 2.205940 1.076284 2.427116 16 H 2.427116 3.045268 3.062051 3.750549 3.972407 11 12 13 14 15 11 H 0.000000 12 C 2.682638 0.000000 13 H 3.742578 1.073840 0.000000 14 H 2.535908 1.072831 1.822984 0.000000 15 H 3.045268 2.073567 2.419965 3.040718 0.000000 16 H 2.899362 3.805572 4.690766 3.329249 4.614151 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): 4.7387873 3.1539386 2.1494105 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2996124032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686063974 A.U. after 9 cycles Convg = 0.8025D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+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= 6.12D-01 1.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 8.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 4.49D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-15 1.59D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005275665 -0.000645541 0.000015485 2 6 -0.001439655 -0.000348188 0.000274698 3 1 -0.000590225 -0.000222438 -0.000017974 4 1 -0.000559273 0.000059676 0.000010310 5 6 0.000438084 0.001015623 0.001100168 6 1 0.000055848 0.000054456 0.000285913 7 1 0.000161335 0.000233856 0.000050538 8 6 -0.000438083 0.001015623 -0.001100167 9 6 0.001439655 -0.000348188 -0.000274698 10 1 -0.000055848 0.000054456 -0.000285913 11 1 -0.000161335 0.000233856 -0.000050538 12 6 0.005275665 -0.000645543 -0.000015485 13 1 0.000590225 -0.000222438 0.000017974 14 1 0.000559273 0.000059676 -0.000010309 15 1 0.000019013 -0.000147443 -0.000011479 16 1 -0.000019013 -0.000147443 0.000011479 ------------------------------------------------------------------- Cartesian Forces: Max 0.005275665 RMS 0.001187796 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 6.59891 # 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 -1.554503 1.174198 0.327734 2 6 0 -1.488863 0.010993 -0.284723 3 1 0 -2.054085 2.018717 -0.108440 4 1 0 -1.105452 1.332565 1.289315 5 6 0 -0.739972 -1.182654 0.252402 6 1 0 -1.218136 -2.101457 -0.070254 7 1 0 -0.740510 -1.171907 1.336395 8 6 0 0.739971 -1.182654 -0.252402 9 6 0 1.488863 0.010993 0.284723 10 1 0 1.218135 -2.101457 0.070254 11 1 0 0.740510 -1.171908 -1.336395 12 6 0 1.554504 1.174197 -0.327734 13 1 0 2.054085 2.018716 0.108440 14 1 0 1.105452 1.332565 -1.289315 15 1 0 1.936707 -0.108113 1.256209 16 1 0 -1.936707 -0.108113 -1.256209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316228 0.000000 3 H 1.073798 2.093205 0.000000 4 H 1.073017 2.090730 1.823301 0.000000 5 C 2.494772 1.508024 3.479350 2.745012 0.000000 6 H 3.316844 2.140499 4.204296 3.695082 1.084872 7 H 2.680334 2.141801 3.740737 2.531360 1.084047 8 C 3.340048 2.528545 4.251618 3.479771 1.563668 9 C 3.258370 3.031687 4.091212 3.079972 2.528545 10 H 4.299271 3.451999 5.264522 4.321768 2.170613 11 H 3.679758 2.734113 4.415622 4.071156 2.171685 12 C 3.177351 3.258370 3.712575 3.116936 3.340048 13 H 3.712575 4.091212 4.113891 3.442085 4.251618 14 H 3.116936 3.079972 3.442085 3.396679 3.479771 15 H 3.833398 3.758084 4.723568 3.366212 3.053993 16 H 2.073469 1.076353 2.419619 3.040762 2.205158 6 7 8 9 10 6 H 0.000000 7 H 1.752384 0.000000 8 C 2.170613 2.171685 0.000000 9 C 3.451999 2.734113 1.508024 0.000000 10 H 2.440319 2.510671 1.084872 2.140499 0.000000 11 H 2.510671 3.055688 1.084047 2.141801 1.752384 12 C 4.299271 3.679758 2.494772 1.316228 3.316844 13 H 5.264522 4.415622 3.479350 2.093205 4.204296 14 H 4.321768 4.071156 2.745012 2.090730 3.695082 15 H 3.960550 2.881940 2.205158 1.076353 2.428221 16 H 2.428221 3.046989 3.053993 3.758084 3.960550 11 12 13 14 15 11 H 0.000000 12 C 2.680334 0.000000 13 H 3.740737 1.073798 0.000000 14 H 2.531360 1.073017 1.823301 0.000000 15 H 3.046989 2.073469 2.419619 3.040762 0.000000 16 H 2.881940 3.833398 4.723568 3.366212 4.616880 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.7631855 3.0970682 2.1290458 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8739143428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686858205 A.U. after 9 cycles Convg = 0.6163D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+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= 6.06D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-03 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 8.27D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 4.38D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-15 1.54D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004587544 -0.000622752 -0.000019444 2 6 -0.001206933 -0.000288403 0.000273619 3 1 -0.000500087 -0.000200099 -0.000027793 4 1 -0.000508315 0.000043482 0.000004705 5 6 0.000401612 0.000916722 0.001037671 6 1 0.000055075 0.000059218 0.000268658 7 1 0.000149584 0.000215902 0.000035966 8 6 -0.000401612 0.000916722 -0.001037671 9 6 0.001206933 -0.000288403 -0.000273619 10 1 -0.000055075 0.000059218 -0.000268658 11 1 -0.000149584 0.000215902 -0.000035966 12 6 0.004587543 -0.000622754 0.000019444 13 1 0.000500087 -0.000200099 0.000027793 14 1 0.000508315 0.000043481 -0.000004705 15 1 -0.000006545 -0.000124069 -0.000012828 16 1 0.000006545 -0.000124069 0.000012828 ------------------------------------------------------------------- Cartesian Forces: Max 0.004587544 RMS 0.001037680 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 6.91326 # 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 -1.581391 1.170971 0.327949 2 6 0 -1.495639 0.008577 -0.283450 3 1 0 -2.090352 2.007983 -0.111744 4 1 0 -1.140003 1.336102 1.292128 5 6 0 -0.737427 -1.177045 0.258517 6 1 0 -1.215768 -2.100014 -0.052083 7 1 0 -0.729637 -1.156655 1.342386 8 6 0 0.737427 -1.177045 -0.258517 9 6 0 1.495639 0.008577 0.283450 10 1 0 1.215767 -2.100015 0.052083 11 1 0 0.729637 -1.156655 -1.342386 12 6 0 1.581391 1.170970 -0.327949 13 1 0 2.090353 2.007982 0.111744 14 1 0 1.140003 1.336101 -1.292128 15 1 0 1.936370 -0.117210 1.257421 16 1 0 -1.936370 -0.117209 -1.257421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316176 0.000000 3 H 1.073761 2.093034 0.000000 4 H 1.073188 2.090752 1.823581 0.000000 5 C 2.496051 1.508082 3.480216 2.747057 0.000000 6 H 3.313223 2.139630 4.200488 3.690466 1.084968 7 H 2.678135 2.141930 3.739114 2.526809 1.084088 8 C 3.351721 2.528420 4.261723 3.499307 1.562856 9 C 3.289567 3.044523 4.124699 3.118712 2.528420 10 H 4.312718 3.451154 5.275691 4.346753 2.170128 11 H 3.680857 2.725980 4.413814 4.080448 2.171539 12 C 3.230077 3.289567 3.772140 3.171420 3.351721 13 H 3.772140 4.124699 4.186675 3.504273 4.261723 14 H 3.171420 3.118712 3.504273 3.446275 3.499307 15 H 3.859789 3.764146 4.754530 3.402556 3.044709 16 H 2.073359 1.076423 2.419241 3.040808 2.204265 6 7 8 9 10 6 H 0.000000 7 H 1.752368 0.000000 8 C 2.170128 2.171539 0.000000 9 C 3.451154 2.725980 1.508082 0.000000 10 H 2.433765 2.517817 1.084968 2.139630 0.000000 11 H 2.517817 3.055728 1.084088 2.141930 1.752368 12 C 4.312718 3.680857 2.496051 1.316176 3.313223 13 H 5.275691 4.413814 3.480216 2.093034 4.200488 14 H 4.346753 4.080448 2.747057 2.090752 3.690466 15 H 3.947441 2.862736 2.204265 1.076423 2.429737 16 H 2.429737 3.048876 3.044709 3.764146 3.947441 11 12 13 14 15 11 H 0.000000 12 C 2.678135 0.000000 13 H 3.739114 1.073761 0.000000 14 H 2.526809 1.073188 1.823581 0.000000 15 H 3.048876 2.073359 2.419241 3.040808 0.000000 16 H 2.862736 3.859789 4.754530 3.402556 4.617634 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.7888519 3.0422062 2.1093631 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4689593885 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.687552866 A.U. after 9 cycles Convg = 0.5265D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+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= 6.00D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-10 4.37D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-15 1.49D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.62 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 -0.003978710 -0.000600003 -0.000031364 2 6 -0.001010451 -0.000224624 0.000265098 3 1 -0.000423532 -0.000180295 -0.000030849 4 1 -0.000458664 0.000028082 -0.000001236 5 6 0.000360891 0.000820006 0.000947017 6 1 0.000054328 0.000063045 0.000245261 7 1 0.000134230 0.000195039 0.000021003 8 6 -0.000360891 0.000820006 -0.000947017 9 6 0.001010451 -0.000224624 -0.000265098 10 1 -0.000054328 0.000063045 -0.000245261 11 1 -0.000134230 0.000195039 -0.000021003 12 6 0.003978709 -0.000600004 0.000031363 13 1 0.000423532 -0.000180295 0.000030849 14 1 0.000458664 0.000028082 0.000001236 15 1 -0.000024065 -0.000101249 -0.000015742 16 1 0.000024065 -0.000101249 0.000015742 ------------------------------------------------------------------- Cartesian Forces: Max 0.003978710 RMS 0.000903489 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.22762 # 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 -1.608180 1.167484 0.328176 2 6 0 -1.502118 0.006234 -0.282090 3 1 0 -2.125840 1.997020 -0.115432 4 1 0 -1.175435 1.339090 1.295310 5 6 0 -0.734818 -1.171271 0.264788 6 1 0 -1.213297 -2.098330 -0.033483 7 1 0 -0.718519 -1.140993 1.348365 8 6 0 0.734818 -1.171272 -0.264788 9 6 0 1.502118 0.006233 0.282090 10 1 0 1.213297 -2.098331 0.033483 11 1 0 0.718519 -1.140994 -1.348365 12 6 0 1.608180 1.167483 -0.328176 13 1 0 2.125840 1.997019 0.115432 14 1 0 1.175436 1.339090 -1.295310 15 1 0 1.934867 -0.125900 1.258875 16 1 0 -1.934867 -0.125899 -1.258875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316121 0.000000 3 H 1.073727 2.092853 0.000000 4 H 1.073343 2.090794 1.823824 0.000000 5 C 2.497309 1.508092 3.481031 2.749188 0.000000 6 H 3.309421 2.138788 4.196587 3.685510 1.085056 7 H 2.676069 2.142088 3.737697 2.522380 1.084123 8 C 3.363186 2.527984 4.271269 3.519217 1.562140 9 C 3.320328 3.056753 4.157323 3.157913 2.527984 10 H 4.325866 3.449965 5.286199 4.371968 2.169814 11 H 3.681492 2.717407 4.411080 4.089853 2.171490 12 C 3.282646 3.320328 3.830965 3.227022 3.363186 13 H 3.830965 4.157323 4.257943 3.566988 4.271269 14 H 3.227022 3.157913 3.566988 3.498272 3.519217 15 H 3.884870 3.768939 4.783810 3.438241 3.034506 16 H 2.073232 1.076494 2.418825 3.040854 2.203286 6 7 8 9 10 6 H 0.000000 7 H 1.752371 0.000000 8 C 2.169814 2.171490 0.000000 9 C 3.449965 2.717407 1.508092 0.000000 10 H 2.427518 2.525336 1.085056 2.138788 0.000000 11 H 2.525336 3.055722 1.084123 2.142088 1.752371 12 C 4.325866 3.681492 2.497309 1.316121 3.309421 13 H 5.286199 4.411080 3.481031 2.092853 4.196587 14 H 4.371968 4.089853 2.749188 2.090794 3.685510 15 H 3.933397 2.842337 2.203286 1.076494 2.431611 16 H 2.431611 3.050839 3.034506 3.768939 3.933397 11 12 13 14 15 11 H 0.000000 12 C 2.676069 0.000000 13 H 3.737697 1.073727 0.000000 14 H 2.522380 1.073343 1.823824 0.000000 15 H 3.050839 2.073232 2.418825 3.040854 0.000000 16 H 2.842337 3.884870 4.783810 3.438241 4.616698 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.8158601 2.9890539 2.0902375 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0816104706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688157406 A.U. after 9 cycles Convg = 0.5082D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+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= 5.94D-01 1.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-03 2.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 7.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-10 4.35D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.23D-15 1.51D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.69 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 -0.003437276 -0.000577356 -0.000024947 2 6 -0.000847110 -0.000158342 0.000249752 3 1 -0.000358062 -0.000162357 -0.000028671 4 1 -0.000410306 0.000013426 -0.000006699 5 6 0.000315441 0.000726578 0.000834233 6 1 0.000052961 0.000065171 0.000216815 7 1 0.000116110 0.000171981 0.000007194 8 6 -0.000315440 0.000726577 -0.000834233 9 6 0.000847110 -0.000158342 -0.000249752 10 1 -0.000052962 0.000065171 -0.000216816 11 1 -0.000116109 0.000171981 -0.000007194 12 6 0.003437276 -0.000577357 0.000024947 13 1 0.000358062 -0.000162357 0.000028671 14 1 0.000410306 0.000013426 0.000006699 15 1 -0.000034723 -0.000079099 -0.000019201 16 1 0.000034723 -0.000079099 0.000019201 ------------------------------------------------------------------- Cartesian Forces: Max 0.003437276 RMS 0.000782789 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.54198 # 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 -1.634943 1.163700 0.328553 2 6 0 -1.508355 0.004035 -0.280689 3 1 0 -2.160761 1.985829 -0.119157 4 1 0 -1.211680 1.341355 1.298941 5 6 0 -0.732203 -1.165353 0.271025 6 1 0 -1.210704 -2.096364 -0.014943 7 1 0 -0.707479 -1.125187 1.354150 8 6 0 0.732202 -1.165354 -0.271025 9 6 0 1.508355 0.004034 0.280689 10 1 0 1.210703 -2.096364 0.014943 11 1 0 0.707479 -1.125187 -1.354150 12 6 0 1.634943 1.163699 -0.328553 13 1 0 2.160762 1.985829 0.119157 14 1 0 1.211681 1.341355 -1.298941 15 1 0 1.932391 -0.133980 1.260553 16 1 0 -1.932391 -0.133979 -1.260553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316064 0.000000 3 H 1.073697 2.092662 0.000000 4 H 1.073483 2.090854 1.824034 0.000000 5 C 2.498547 1.508068 3.481806 2.751381 0.000000 6 H 3.305448 2.137964 4.192585 3.680245 1.085136 7 H 2.674143 2.142252 3.736453 2.518153 1.084151 8 C 3.374516 2.527382 4.280450 3.539359 1.561506 9 C 3.350737 3.068499 4.189248 3.197476 2.527382 10 H 4.338671 3.448529 5.296136 4.397102 2.169618 11 H 3.682042 2.708759 4.407996 4.099499 2.171518 12 C 3.335258 3.350737 3.889359 3.283833 3.374516 13 H 3.889359 4.189248 4.328088 3.630510 4.280450 14 H 3.283833 3.197476 3.630510 3.552698 3.539359 15 H 3.908768 3.772693 4.811557 3.473222 3.023733 16 H 2.073090 1.076563 2.418372 3.040895 2.202253 6 7 8 9 10 6 H 0.000000 7 H 1.752380 0.000000 8 C 2.169618 2.171518 0.000000 9 C 3.448529 2.708759 1.508068 0.000000 10 H 2.421591 2.532999 1.085136 2.137964 0.000000 11 H 2.532999 3.055649 1.084151 2.142252 1.752380 12 C 4.338671 3.682042 2.498547 1.316064 3.305448 13 H 5.296136 4.407996 3.481806 2.092662 4.192585 14 H 4.397102 4.099499 2.751381 2.090854 3.680245 15 H 3.918786 2.821377 2.202253 1.076563 2.433790 16 H 2.433790 3.052798 3.023733 3.772693 3.918786 11 12 13 14 15 11 H 0.000000 12 C 2.674143 0.000000 13 H 3.736453 1.073697 0.000000 14 H 2.518153 1.073483 1.824034 0.000000 15 H 3.052798 2.073090 2.418372 3.040895 0.000000 16 H 2.821377 3.908768 4.811557 3.473222 4.614382 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.8443079 2.9372795 2.0715263 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7081371374 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688679817 A.U. after 9 cycles Convg = 0.5307D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 7.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 4.30D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.07D-15 1.55D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002952990 -0.000555006 -0.000004886 2 6 -0.000710936 -0.000090888 0.000228639 3 1 -0.000301561 -0.000145609 -0.000022921 4 1 -0.000363611 -0.000000553 -0.000011122 5 6 0.000266276 0.000637050 0.000707110 6 1 0.000050405 0.000065037 0.000184912 7 1 0.000096368 0.000147665 -0.000004139 8 6 -0.000266276 0.000637050 -0.000707110 9 6 0.000710936 -0.000090888 -0.000228639 10 1 -0.000050405 0.000065037 -0.000184912 11 1 -0.000096368 0.000147665 0.000004139 12 6 0.002952989 -0.000555007 0.000004886 13 1 0.000301560 -0.000145609 0.000022921 14 1 0.000363611 -0.000000553 0.000011122 15 1 -0.000040234 -0.000057694 -0.000022384 16 1 0.000040234 -0.000057694 0.000022384 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952990 RMS 0.000673716 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.85634 # 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 -1.661759 1.159573 0.329244 2 6 0 -1.514391 0.002067 -0.279304 3 1 0 -2.195294 1.974430 -0.122546 4 1 0 -1.248728 1.342669 1.303162 5 6 0 -0.729651 -1.159314 0.277033 6 1 0 -1.207990 -2.094081 0.003018 7 1 0 -0.696860 -1.109518 1.359566 8 6 0 0.729651 -1.159314 -0.277033 9 6 0 1.514391 0.002067 0.279304 10 1 0 1.207990 -2.094082 -0.003018 11 1 0 0.696860 -1.109519 -1.359566 12 6 0 1.661759 1.159573 -0.329244 13 1 0 2.195294 1.974429 0.122546 14 1 0 1.248729 1.342668 -1.303162 15 1 0 1.929070 -0.141196 1.262488 16 1 0 -1.929070 -0.141195 -1.262488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316005 0.000000 3 H 1.073669 2.092467 0.000000 4 H 1.073608 2.090930 1.824213 0.000000 5 C 2.499758 1.508023 3.482545 2.753597 0.000000 6 H 3.301302 2.137153 4.188474 3.674681 1.085211 7 H 2.672334 2.142399 3.735331 2.514152 1.084174 8 C 3.385801 2.526764 4.289466 3.559623 1.560945 9 C 3.380864 3.079864 4.220599 3.237333 2.526764 10 H 4.351106 3.446959 5.305602 4.421857 2.169486 11 H 3.682926 2.700411 4.405168 4.109581 2.171605 12 C 3.388124 3.380864 3.947604 3.342037 3.385801 13 H 3.947604 4.220599 4.397423 3.695168 4.289466 14 H 3.342037 3.237333 3.695168 3.609739 3.559623 15 H 3.931539 3.775589 4.837827 3.507408 3.012721 16 H 2.072937 1.076631 2.417894 3.040934 2.201203 6 7 8 9 10 6 H 0.000000 7 H 1.752381 0.000000 8 C 2.169486 2.171605 0.000000 9 C 3.446959 2.700411 1.508023 0.000000 10 H 2.415988 2.540561 1.085211 2.137153 0.000000 11 H 2.540561 3.055508 1.084174 2.142399 1.752381 12 C 4.351106 3.682926 2.499758 1.316005 3.301302 13 H 5.305602 4.405168 3.482545 2.092467 4.188474 14 H 4.421857 4.109581 2.753597 2.090930 3.674681 15 H 3.903995 2.800461 2.201203 1.076631 2.436232 16 H 2.436232 3.054695 3.012721 3.775589 3.903995 11 12 13 14 15 11 H 0.000000 12 C 2.672334 0.000000 13 H 3.735331 1.073669 0.000000 14 H 2.514152 1.073608 1.824213 0.000000 15 H 3.054695 2.072937 2.417894 3.040934 0.000000 16 H 2.800461 3.931539 4.837827 3.507408 4.610938 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.8742958 2.8865791 2.0530988 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3448996929 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689127251 A.U. after 9 cycles Convg = 0.6703D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-01 1.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 7.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-10 4.23D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-15 1.57D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 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 -0.002517653 -0.000533465 0.000024093 2 6 -0.000594886 -0.000023345 0.000203318 3 1 -0.000252363 -0.000129432 -0.000015273 4 1 -0.000319281 -0.000013957 -0.000014396 5 6 0.000215468 0.000551758 0.000574300 6 1 0.000046288 0.000062368 0.000151427 7 1 0.000076306 0.000123107 -0.000012093 8 6 -0.000215467 0.000551758 -0.000574300 9 6 0.000594886 -0.000023345 -0.000203318 10 1 -0.000046288 0.000062369 -0.000151427 11 1 -0.000076306 0.000123107 0.000012093 12 6 0.002517653 -0.000533465 -0.000024093 13 1 0.000252363 -0.000129432 0.000015273 14 1 0.000319281 -0.000013957 0.000014396 15 1 -0.000042584 -0.000037034 -0.000024940 16 1 0.000042584 -0.000037034 0.000024940 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517653 RMS 0.000575076 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 8.17070 # 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 -1.688694 1.155048 0.330441 2 6 0 -1.520228 0.000437 -0.278007 3 1 0 -2.229536 1.962868 -0.125216 4 1 0 -1.286644 1.342731 1.308198 5 6 0 -0.727241 -1.153186 0.282612 6 1 0 -1.205196 -2.091458 0.019861 7 1 0 -0.687017 -1.094291 1.364456 8 6 0 0.727241 -1.153186 -0.282612 9 6 0 1.520228 0.000436 0.278007 10 1 0 1.205195 -2.091459 -0.019861 11 1 0 0.687016 -1.094291 -1.364456 12 6 0 1.688694 1.155048 -0.330441 13 1 0 2.229537 1.962867 0.125216 14 1 0 1.286645 1.342731 -1.308198 15 1 0 1.924895 -0.147218 1.264779 16 1 0 -1.924895 -0.147217 -1.264779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315948 0.000000 3 H 1.073642 2.092271 0.000000 4 H 1.073722 2.091020 1.824361 0.000000 5 C 2.500925 1.507968 3.483247 2.755787 0.000000 6 H 3.296974 2.136351 4.184242 3.668801 1.085281 7 H 2.670593 2.142511 3.734261 2.510337 1.084191 8 C 3.397134 2.526259 4.298500 3.579946 1.560448 9 C 3.410727 3.090878 4.251407 3.277435 2.526259 10 H 4.363154 3.445373 5.314701 4.445972 2.169368 11 H 3.684589 2.692717 4.403205 4.120375 2.171734 12 C 3.441441 3.410727 4.005898 3.401911 3.397134 13 H 4.005898 4.251407 4.466100 3.761322 4.298500 14 H 3.401911 3.277435 3.761322 3.669788 3.579946 15 H 3.953088 3.777679 4.862493 3.540595 3.001741 16 H 2.072779 1.076696 2.417410 3.040974 2.200174 6 7 8 9 10 6 H 0.000000 7 H 1.752366 0.000000 8 C 2.169368 2.171734 0.000000 9 C 3.445373 2.692717 1.507968 0.000000 10 H 2.410718 2.547772 1.085281 2.136351 0.000000 11 H 2.547772 3.055311 1.084191 2.142511 1.752366 12 C 4.363154 3.684589 2.500925 1.315948 3.296974 13 H 5.314701 4.403205 3.483247 2.092271 4.184242 14 H 4.445972 4.120375 2.755787 2.091020 3.668801 15 H 3.889390 2.780101 2.200174 1.076696 2.438922 16 H 2.438922 3.056495 3.001741 3.777679 3.889390 11 12 13 14 15 11 H 0.000000 12 C 2.670593 0.000000 13 H 3.734261 1.073642 0.000000 14 H 2.510337 1.073722 1.824361 0.000000 15 H 3.056495 2.072779 2.417410 3.040974 0.000000 16 H 2.780101 3.953088 4.862493 3.540595 4.606467 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.9058959 2.8367384 2.0348672 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9890665501 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689506560 A.U. after 9 cycles Convg = 0.7980D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+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= 5.77D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 7.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.16D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.98D-15 1.59D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.90 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 -0.002125391 -0.000513634 0.000057355 2 6 -0.000492632 0.000043625 0.000175897 3 1 -0.000209308 -0.000113375 -0.000007258 4 1 -0.000278242 -0.000026978 -0.000017120 5 6 0.000165716 0.000470992 0.000444140 6 1 0.000040496 0.000057162 0.000118243 7 1 0.000057195 0.000099266 -0.000016253 8 6 -0.000165716 0.000470992 -0.000444140 9 6 0.000492632 0.000043625 -0.000175897 10 1 -0.000040496 0.000057162 -0.000118243 11 1 -0.000057195 0.000099266 0.000016252 12 6 0.002125391 -0.000513634 -0.000057355 13 1 0.000209308 -0.000113375 0.000007258 14 1 0.000278242 -0.000026978 0.000017120 15 1 -0.000043679 -0.000017056 -0.000027170 16 1 0.000043679 -0.000017056 0.000027170 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125391 RMS 0.000486349 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 8.48503 # 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 -1.715780 1.150062 0.332360 2 6 0 -1.525803 -0.000725 -0.276882 3 1 0 -2.263469 1.951232 -0.126781 4 1 0 -1.325576 1.341157 1.314362 5 6 0 -0.725056 -1.147023 0.287568 6 1 0 -1.202401 -2.088483 0.035030 7 1 0 -0.678305 -1.079837 1.368681 8 6 0 0.725055 -1.147023 -0.287568 9 6 0 1.525803 -0.000725 0.276882 10 1 0 1.202400 -2.088483 -0.035030 11 1 0 0.678304 -1.079837 -1.368681 12 6 0 1.715780 1.150061 -0.332360 13 1 0 2.263470 1.951231 0.126782 14 1 0 1.325576 1.341157 -1.314362 15 1 0 1.919669 -0.151615 1.267596 16 1 0 -1.919669 -0.151614 -1.267596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315894 0.000000 3 H 1.073615 2.092084 0.000000 4 H 1.073827 2.091123 1.824480 0.000000 5 C 2.502026 1.507912 3.483903 2.757892 0.000000 6 H 3.292436 2.135559 4.179874 3.662553 1.085348 7 H 2.668850 2.142571 3.733166 2.506616 1.084207 8 C 3.408604 2.525960 4.307704 3.600321 1.560001 9 C 3.440239 3.101443 4.281549 3.317736 2.525960 10 H 4.374805 3.443881 5.323529 4.469223 2.169217 11 H 3.687496 2.686000 4.402695 4.132247 2.171887 12 C 3.495348 3.440239 4.064303 3.463821 3.408604 13 H 4.064303 4.281549 4.534034 3.829332 4.307704 14 H 3.463821 3.317736 3.829332 3.733470 3.600321 15 H 3.973099 3.778817 4.885171 3.572418 2.990963 16 H 2.072629 1.076760 2.416944 3.041023 2.199199 6 7 8 9 10 6 H 0.000000 7 H 1.752332 0.000000 8 C 2.169217 2.171887 0.000000 9 C 3.443881 2.686000 1.507912 0.000000 10 H 2.405821 2.554373 1.085348 2.135559 0.000000 11 H 2.554373 3.055083 1.084207 2.142571 1.752332 12 C 4.374805 3.687496 2.502026 1.315894 3.292436 13 H 5.323529 4.402695 3.483903 2.092084 4.179874 14 H 4.469223 4.132247 2.757892 2.091123 3.662553 15 H 3.875306 2.760667 2.199199 1.076760 2.441878 16 H 2.441878 3.058192 2.990963 3.778817 3.875306 11 12 13 14 15 11 H 0.000000 12 C 2.668850 0.000000 13 H 3.733166 1.073615 0.000000 14 H 2.506616 1.073827 1.824480 0.000000 15 H 3.058192 2.072629 2.416944 3.041023 0.000000 16 H 2.760667 3.973099 4.885171 3.572418 4.600839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.9391150 2.7876865 2.0168133 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6392584003 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689824720 A.U. after 9 cycles Convg = 0.9698D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.41D+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= 5.70D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.06D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-15 1.60D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.97 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 -0.001772642 -0.000496909 0.000090550 2 6 -0.000400150 0.000109765 0.000148791 3 1 -0.000171801 -0.000097118 -0.000000137 4 1 -0.000241487 -0.000039914 -0.000020722 5 6 0.000119702 0.000395156 0.000323668 6 1 0.000033196 0.000049665 0.000087005 7 1 0.000040093 0.000076936 -0.000016715 8 6 -0.000119702 0.000395156 -0.000323668 9 6 0.000400150 0.000109765 -0.000148791 10 1 -0.000033196 0.000049666 -0.000087005 11 1 -0.000040093 0.000076936 0.000016715 12 6 0.001772642 -0.000496909 -0.000090550 13 1 0.000171800 -0.000097118 0.000000137 14 1 0.000241487 -0.000039914 0.000020722 15 1 -0.000045060 0.000002419 -0.000030236 16 1 0.000045060 0.000002419 0.000030236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772642 RMS 0.000407641 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.79933 # 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 -1.742991 1.144546 0.335239 2 6 0 -1.530968 -0.001255 -0.276019 3 1 0 -2.296921 1.939663 -0.126864 4 1 0 -1.365728 1.337474 1.322039 5 6 0 -0.723179 -1.140905 0.291704 6 1 0 -1.199734 -2.085154 0.047943 7 1 0 -0.671080 -1.066543 1.372117 8 6 0 0.723179 -1.140906 -0.291704 9 6 0 1.530968 -0.001255 0.276019 10 1 0 1.199733 -2.085154 -0.047943 11 1 0 0.671080 -1.066544 -1.372117 12 6 0 1.742992 1.144546 -0.335239 13 1 0 2.296922 1.939662 0.126864 14 1 0 1.365729 1.337474 -1.322039 15 1 0 1.912993 -0.153839 1.271170 16 1 0 -1.912993 -0.153838 -1.271170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315846 0.000000 3 H 1.073587 2.091912 0.000000 4 H 1.073929 2.091241 1.824574 0.000000 5 C 2.503038 1.507858 3.484504 2.759860 0.000000 6 H 3.287648 2.134783 4.175348 3.655852 1.085416 7 H 2.667026 2.142568 3.731967 2.502867 1.084222 8 C 3.420284 2.525911 4.317184 3.620783 1.559588 9 C 3.469175 3.111301 4.310709 3.358155 2.525911 10 H 4.386048 3.442583 5.332164 4.491417 2.168999 11 H 3.692116 2.680538 4.404198 4.145644 2.172047 12 C 3.549876 3.469175 4.122684 3.528163 3.420284 13 H 4.122684 4.310709 4.600844 3.899497 4.317184 14 H 3.528163 3.358155 3.899497 3.801579 3.620783 15 H 3.990989 3.778616 4.905163 3.602307 2.980446 16 H 2.072499 1.076825 2.416523 3.041093 2.198302 6 7 8 9 10 6 H 0.000000 7 H 1.752278 0.000000 8 C 2.168999 2.172047 0.000000 9 C 3.442583 2.680538 1.507858 0.000000 10 H 2.401382 2.560093 1.085416 2.134783 0.000000 11 H 2.560093 3.054867 1.084222 2.142568 1.752278 12 C 4.386048 3.692116 2.503038 1.315846 3.287648 13 H 5.332164 4.404198 3.484504 2.091912 4.175348 14 H 4.491417 4.145644 2.759860 2.091241 3.655852 15 H 3.862037 2.742381 2.198302 1.076825 2.445154 16 H 2.445154 3.059795 2.980446 3.778616 3.862037 11 12 13 14 15 11 H 0.000000 12 C 2.667026 0.000000 13 H 3.731967 1.073587 0.000000 14 H 2.502867 1.073929 1.824574 0.000000 15 H 3.059795 2.072499 2.416523 3.041093 0.000000 16 H 2.742381 3.990989 4.905163 3.602307 4.593655 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.9738485 2.7395391 1.9990080 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2960132896 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690089108 A.U. after 10 cycles Convg = 0.1964D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+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= 5.63D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 7.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-10 3.96D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.03D-15 1.60D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001457918 -0.000485005 0.000119969 2 6 -0.000316601 0.000175086 0.000124391 3 1 -0.000139709 -0.000080557 0.000005288 4 1 -0.000209961 -0.000053190 -0.000027615 5 6 0.000079649 0.000324926 0.000217891 6 1 0.000024845 0.000040371 0.000058974 7 1 0.000025706 0.000056723 -0.000014090 8 6 -0.000079649 0.000324926 -0.000217891 9 6 0.000316601 0.000175086 -0.000124391 10 1 -0.000024845 0.000040371 -0.000058974 11 1 -0.000025706 0.000056723 0.000014090 12 6 0.001457918 -0.000485006 -0.000119968 13 1 0.000139708 -0.000080557 -0.000005288 14 1 0.000209961 -0.000053190 0.000027615 15 1 -0.000047748 0.000021647 -0.000036260 16 1 0.000047748 0.000021647 0.000036260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457918 RMS 0.000339637 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 9.11356 # 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 -1.770212 1.138444 0.339313 2 6 0 -1.535497 -0.000964 -0.275506 3 1 0 -2.329547 1.928367 -0.125113 4 1 0 -1.407291 1.331149 1.331632 5 6 0 -0.721696 -1.134953 0.294826 6 1 0 -1.197365 -2.081488 0.057986 7 1 0 -0.665692 -1.054863 1.374653 8 6 0 0.721696 -1.134953 -0.294826 9 6 0 1.535497 -0.000965 0.275506 10 1 0 1.197365 -2.081488 -0.057986 11 1 0 0.665692 -1.054863 -1.374653 12 6 0 1.770212 1.138444 -0.339313 13 1 0 2.329548 1.928366 0.125113 14 1 0 1.407292 1.331148 -1.331632 15 1 0 1.904307 -0.153243 1.275749 16 1 0 -1.904307 -0.153242 -1.275749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315806 0.000000 3 H 1.073557 2.091758 0.000000 4 H 1.074031 2.091376 1.824646 0.000000 5 C 2.503937 1.507806 3.485034 2.761642 0.000000 6 H 3.282569 2.134040 4.170647 3.648607 1.085487 7 H 2.665050 2.142495 3.730599 2.498974 1.084241 8 C 3.432211 2.526108 4.326987 3.641375 1.559189 9 C 3.497146 3.120034 4.338361 3.398519 2.526108 10 H 4.396854 3.441573 5.340651 4.512356 2.168686 11 H 3.698906 2.676576 4.408228 4.161045 2.172192 12 C 3.604877 3.497146 4.180656 3.595236 3.432211 13 H 4.180656 4.338361 4.665809 3.971942 4.326987 14 H 3.595236 3.398519 3.971942 3.874901 3.641375 15 H 4.005928 3.776484 4.921487 3.629494 2.970161 16 H 2.072405 1.076893 2.416172 3.041197 2.197506 6 7 8 9 10 6 H 0.000000 7 H 1.752212 0.000000 8 C 2.168686 2.172192 0.000000 9 C 3.441573 2.676576 1.507806 0.000000 10 H 2.397536 2.564643 1.085487 2.134040 0.000000 11 H 2.564643 3.054713 1.084241 2.142495 1.752212 12 C 4.396854 3.698906 2.503937 1.315806 3.282569 13 H 5.340651 4.408228 3.485034 2.091758 4.170647 14 H 4.512356 4.161045 2.761642 2.091376 3.648607 15 H 3.849864 2.725362 2.197506 1.076893 2.448826 16 H 2.448826 3.061327 2.970161 3.776484 3.849864 11 12 13 14 15 11 H 0.000000 12 C 2.665050 0.000000 13 H 3.730599 1.073557 0.000000 14 H 2.498974 1.074031 1.824646 0.000000 15 H 3.061327 2.072405 2.416172 3.041197 0.000000 16 H 2.725362 4.005928 4.921487 3.629494 4.584287 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.0098337 2.6926271 1.9816190 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9619948954 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690307629 A.U. after 10 cycles Convg = 0.2028D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+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= 5.55D-01 1.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 6.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 3.86D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-15 1.60D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 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 -0.001181338 -0.000479350 0.000142948 2 6 -0.000244093 0.000239188 0.000104532 3 1 -0.000113074 -0.000063881 0.000008825 4 1 -0.000184496 -0.000067264 -0.000041011 5 6 0.000046947 0.000261210 0.000129708 6 1 0.000016243 0.000030147 0.000035031 7 1 0.000014312 0.000039091 -0.000009579 8 6 -0.000046947 0.000261210 -0.000129708 9 6 0.000244093 0.000239187 -0.000104532 10 1 -0.000016243 0.000030147 -0.000035031 11 1 -0.000014312 0.000039091 0.000009579 12 6 0.001181338 -0.000479350 -0.000142948 13 1 0.000113074 -0.000063881 -0.000008825 14 1 0.000184496 -0.000067264 0.000041011 15 1 -0.000052307 0.000040858 -0.000048218 16 1 0.000052307 0.000040858 0.000048218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181338 RMS 0.000283497 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 9.42772 # 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 -1.797206 1.131727 0.344761 2 6 0 -1.539117 0.000337 -0.275409 3 1 0 -2.360844 1.917602 -0.121259 4 1 0 -1.450317 1.321676 1.343442 5 6 0 -0.720682 -1.129317 0.296762 6 1 0 -1.195487 -2.077525 0.064571 7 1 0 -0.662450 -1.045289 1.376198 8 6 0 0.720681 -1.129317 -0.296762 9 6 0 1.539117 0.000336 0.275409 10 1 0 1.195487 -2.077525 -0.064571 11 1 0 0.662450 -1.045289 -1.376198 12 6 0 1.797207 1.131727 -0.344761 13 1 0 2.360844 1.917602 0.121259 14 1 0 1.450318 1.321675 -1.343442 15 1 0 1.893022 -0.149169 1.281519 16 1 0 -1.893022 -0.149168 -1.281519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315775 0.000000 3 H 1.073527 2.091627 0.000000 4 H 1.074140 2.091531 1.824701 0.000000 5 C 2.504702 1.507758 3.485483 2.763200 0.000000 6 H 3.277174 2.133349 4.165769 3.640744 1.085565 7 H 2.662881 2.142355 3.729027 2.494861 1.084267 8 C 3.444362 2.526511 4.337086 3.662085 1.558780 9 C 3.523621 3.127127 4.363822 3.438509 2.526511 10 H 4.407161 3.440933 5.348995 4.531815 2.168262 11 H 3.708235 2.674316 4.415190 4.178846 2.172304 12 C 3.659952 3.523621 4.237563 3.665041 3.444362 13 H 4.237563 4.363822 4.727912 4.046457 4.337086 14 H 3.665041 3.438509 4.046457 3.953863 3.662085 15 H 4.016963 3.771730 4.933021 3.653099 2.960048 16 H 2.072356 1.076967 2.415906 3.041347 2.196826 6 7 8 9 10 6 H 0.000000 7 H 1.752143 0.000000 8 C 2.168262 2.172304 0.000000 9 C 3.440933 2.674316 1.507758 0.000000 10 H 2.394459 2.567734 1.085565 2.133349 0.000000 11 H 2.567734 3.054676 1.084267 2.142355 1.752143 12 C 4.407161 3.708235 2.504702 1.315775 3.277174 13 H 5.348995 4.415190 3.485483 2.091627 4.165769 14 H 4.531815 4.178846 2.763200 2.091531 3.640744 15 H 3.839063 2.709692 2.196826 1.076967 2.452972 16 H 2.452972 3.062809 2.960048 3.771730 3.839063 11 12 13 14 15 11 H 0.000000 12 C 2.662881 0.000000 13 H 3.729027 1.073527 0.000000 14 H 2.494861 1.074140 1.824701 0.000000 15 H 3.062809 2.072356 2.415906 3.041347 0.000000 16 H 2.709692 4.016963 4.933021 3.653099 4.572011 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.0466263 2.6474868 1.9648973 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6417818083 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690488624 A.U. after 10 cycles Convg = 0.1987D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+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= 5.46D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 6.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 3.76D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.37D-15 1.60D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.19 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 -0.000944021 -0.000480020 0.000158288 2 6 -0.000186097 0.000300372 0.000089971 3 1 -0.000091748 -0.000047780 0.000011048 4 1 -0.000165571 -0.000082258 -0.000064121 5 6 0.000022024 0.000204889 0.000060225 6 1 0.000008558 0.000020449 0.000015807 7 1 0.000005738 0.000024420 -0.000005115 8 6 -0.000022024 0.000204889 -0.000060225 9 6 0.000186097 0.000300372 -0.000089971 10 1 -0.000008558 0.000020449 -0.000015807 11 1 -0.000005738 0.000024420 0.000005115 12 6 0.000944021 -0.000480020 -0.000158288 13 1 0.000091748 -0.000047780 -0.000011048 14 1 0.000165571 -0.000082258 0.000064120 15 1 -0.000058857 0.000059927 -0.000069205 16 1 0.000058857 0.000059928 0.000069206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944021 RMS 0.000240490 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 = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 9.74180 # 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 -1.823641 1.124419 0.351626 2 6 0 -1.541588 0.002786 -0.275743 3 1 0 -2.390256 1.907632 -0.115199 4 1 0 -1.494606 1.308741 1.357501 5 6 0 -0.720181 -1.124152 0.297406 6 1 0 -1.194262 -2.073328 0.067288 7 1 0 -0.661531 -1.038241 1.376710 8 6 0 0.720180 -1.124152 -0.297406 9 6 0 1.541588 0.002785 0.275743 10 1 0 1.194262 -2.073328 -0.067288 11 1 0 0.661531 -1.038242 -1.376710 12 6 0 1.823641 1.124418 -0.351626 13 1 0 2.390256 1.907631 0.115199 14 1 0 1.494607 1.308740 -1.357501 15 1 0 1.878736 -0.141144 1.288487 16 1 0 -1.878736 -0.141144 -1.288487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315753 0.000000 3 H 1.073499 2.091519 0.000000 4 H 1.074255 2.091701 1.824748 0.000000 5 C 2.505321 1.507713 3.485844 2.764507 0.000000 6 H 3.271475 2.132733 4.160738 3.632250 1.085653 7 H 2.660526 2.142158 3.727257 2.490523 1.084304 8 C 3.456637 2.527064 4.347381 3.682793 1.558346 9 C 3.548040 3.132110 4.386419 3.477671 2.527064 10 H 4.416878 3.440723 5.357154 4.549552 2.167724 11 H 3.720258 2.673873 4.425266 4.199186 2.172366 12 C 3.714463 3.548040 4.292581 3.737092 3.456637 13 H 4.292581 4.386419 4.786061 4.122395 4.347381 14 H 3.737092 3.477671 4.122395 4.038147 3.682793 15 H 4.023301 3.763794 4.938836 3.672379 2.950069 16 H 2.072354 1.077048 2.415727 3.041541 2.196272 6 7 8 9 10 6 H 0.000000 7 H 1.752082 0.000000 8 C 2.167724 2.172366 0.000000 9 C 3.440723 2.673873 1.507713 0.000000 10 H 2.392312 2.569144 1.085653 2.132733 0.000000 11 H 2.569144 3.054801 1.084304 2.142158 1.752082 12 C 4.416878 3.720258 2.505321 1.315753 3.271475 13 H 5.357154 4.425266 3.485844 2.091519 4.160738 14 H 4.549552 4.199186 2.764507 2.091701 3.632250 15 H 3.829879 2.695463 2.196272 1.077048 2.457634 16 H 2.457634 3.064252 2.950069 3.763794 3.829879 11 12 13 14 15 11 H 0.000000 12 C 2.660526 0.000000 13 H 3.727257 1.073499 0.000000 14 H 2.490523 1.074255 1.824748 0.000000 15 H 3.064252 2.072354 2.415727 3.041541 0.000000 16 H 2.695463 4.023301 4.938836 3.672379 4.556247 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.0836689 2.6047518 1.9491194 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3408585707 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690640443 A.U. after 10 cycles Convg = 0.2178D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D+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= 5.36D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-07 6.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-10 3.66D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.36D-15 1.56D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.27 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 -0.000747179 -0.000484523 0.000166339 2 6 -0.000144906 0.000354698 0.000080253 3 1 -0.000074998 -0.000033487 0.000013073 4 1 -0.000152834 -0.000097408 -0.000097961 5 6 0.000004268 0.000156540 0.000009137 6 1 0.000003166 0.000013258 0.000001693 7 1 -0.000000555 0.000012981 -0.000003077 8 6 -0.000004268 0.000156540 -0.000009137 9 6 0.000144907 0.000354698 -0.000080253 10 1 -0.000003166 0.000013259 -0.000001693 11 1 0.000000556 0.000012981 0.000003077 12 6 0.000747179 -0.000484523 -0.000166339 13 1 0.000074998 -0.000033487 -0.000013073 14 1 0.000152834 -0.000097408 0.000097961 15 1 -0.000066921 0.000077940 -0.000100412 16 1 0.000066921 0.000077940 0.000100412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747179 RMS 0.000211042 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 10.05583 # 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 -1.849189 1.116598 0.359761 2 6 0 -1.542797 0.006405 -0.276446 3 1 0 -2.417374 1.898628 -0.107078 4 1 0 -1.539723 1.292368 1.373473 5 6 0 -0.720183 -1.119562 0.296784 6 1 0 -1.193763 -2.068966 0.066104 7 1 0 -0.662880 -1.033898 1.376229 8 6 0 0.720183 -1.119562 -0.296784 9 6 0 1.542797 0.006404 0.276446 10 1 0 1.193762 -2.068966 -0.066104 11 1 0 0.662880 -1.033898 -1.376229 12 6 0 1.849189 1.116597 -0.359761 13 1 0 2.417375 1.898628 0.107078 14 1 0 1.539723 1.292368 -1.373473 15 1 0 1.861420 -0.129087 1.296414 16 1 0 -1.861420 -0.129087 -1.296414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315737 0.000000 3 H 1.073474 2.091431 0.000000 4 H 1.074373 2.091876 1.824789 0.000000 5 C 2.505799 1.507676 3.486120 2.765559 0.000000 6 H 3.265522 2.132212 4.155601 3.623185 1.085753 7 H 2.658038 2.141919 3.725340 2.486036 1.084354 8 C 3.468880 2.527705 4.357720 3.703288 1.557875 9 C 3.570019 3.134737 4.405741 3.515551 2.527705 10 H 4.425915 3.440954 5.365053 4.565402 2.167081 11 H 3.734807 2.675213 4.438290 4.221829 2.172366 12 C 3.767719 3.570019 4.344995 3.810475 3.468880 13 H 4.344995 4.405741 4.839490 4.198801 4.357720 14 H 3.810475 3.515551 4.198801 4.126586 3.703288 15 H 4.024632 3.752457 4.938572 3.687037 2.940233 16 H 2.072388 1.077132 2.415623 3.041763 2.195846 6 7 8 9 10 6 H 0.000000 7 H 1.752036 0.000000 8 C 2.167081 2.172366 0.000000 9 C 3.440954 2.675213 1.507676 0.000000 10 H 2.391183 2.568816 1.085753 2.132212 0.000000 11 H 2.568816 3.055105 1.084354 2.141919 1.752036 12 C 4.425915 3.734807 2.505799 1.315737 3.265522 13 H 5.365053 4.438290 3.486120 2.091431 4.155601 14 H 4.565402 4.221829 2.765559 2.091876 3.623185 15 H 3.822425 2.682749 2.195846 1.077132 2.462793 16 H 2.462793 3.065648 2.940233 3.752457 3.822425 11 12 13 14 15 11 H 0.000000 12 C 2.658038 0.000000 13 H 3.725340 1.073474 0.000000 14 H 2.486036 1.074373 1.824789 0.000000 15 H 3.065648 2.072388 2.415623 3.041763 0.000000 16 H 2.682749 4.024632 4.938572 3.687037 4.536770 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1204922 2.5649230 1.9344843 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0637315869 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690770691 A.U. after 10 cycles Convg = 0.2474D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D+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= 5.26D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 6.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-10 3.56D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.31D-15 1.50D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.34 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 -0.000590642 -0.000488476 0.000168450 2 6 -0.000119660 0.000397195 0.000074208 3 1 -0.000061706 -0.000022333 0.000015892 4 1 -0.000144656 -0.000110902 -0.000139379 5 6 -0.000007730 0.000116412 -0.000025307 6 1 0.000000957 0.000010143 -0.000007394 7 1 -0.000005230 0.000004781 -0.000005084 8 6 0.000007730 0.000116412 0.000025307 9 6 0.000119660 0.000397195 -0.000074208 10 1 -0.000000957 0.000010143 0.000007394 11 1 0.000005230 0.000004781 0.000005084 12 6 0.000590642 -0.000488476 -0.000168450 13 1 0.000061706 -0.000022333 -0.000015892 14 1 0.000144656 -0.000110902 0.000139379 15 1 -0.000075133 0.000093179 -0.000139110 16 1 0.000075133 0.000093179 0.000139110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590642 RMS 0.000193521 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 10.36990 # 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 -1.873668 1.108366 0.368863 2 6 0 -1.542801 0.011089 -0.277385 3 1 0 -2.442121 1.890601 -0.097261 4 1 0 -1.585182 1.272926 1.390730 5 6 0 -0.720619 -1.115556 0.295058 6 1 0 -1.193942 -2.064490 0.061429 7 1 0 -0.666190 -1.032097 1.374885 8 6 0 0.720618 -1.115556 -0.295058 9 6 0 1.542801 0.011088 0.277385 10 1 0 1.193941 -2.064491 -0.061429 11 1 0 0.666189 -1.032097 -1.374885 12 6 0 1.873669 1.108365 -0.368862 13 1 0 2.442121 1.890600 0.097261 14 1 0 1.585183 1.272926 -1.390730 15 1 0 1.841425 -0.113356 1.304866 16 1 0 -1.841425 -0.113355 -1.304866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315723 0.000000 3 H 1.073453 2.091360 0.000000 4 H 1.074484 2.092041 1.824824 0.000000 5 C 2.506152 1.507648 3.486325 2.766372 0.000000 6 H 3.259380 2.131789 4.150407 3.613649 1.085862 7 H 2.655497 2.141653 3.723346 2.481518 1.084415 8 C 3.480939 2.528380 4.367954 3.723364 1.557370 9 C 3.589519 3.135076 4.421824 3.551908 2.528380 10 H 4.434230 3.441573 5.372614 4.579372 2.166357 11 H 3.751415 2.678130 4.453771 4.246226 2.172306 12 C 3.819263 3.589519 4.394508 3.884185 3.480939 13 H 4.394508 4.421824 4.888114 4.274781 4.367954 14 H 3.884185 3.551908 4.274781 4.217550 3.723364 15 H 4.021271 3.737912 4.932602 3.697403 2.930560 16 H 2.072440 1.077210 2.415571 3.041985 2.195534 6 7 8 9 10 6 H 0.000000 7 H 1.752007 0.000000 8 C 2.166357 2.172306 0.000000 9 C 3.441573 2.678130 1.507648 0.000000 10 H 2.391042 2.566890 1.085862 2.131789 0.000000 11 H 2.566890 3.055564 1.084415 2.141653 1.752007 12 C 4.434230 3.751415 2.506152 1.315723 3.259380 13 H 5.372614 4.453771 3.486325 2.091360 4.150407 14 H 4.579372 4.246226 2.766372 2.092041 3.613649 15 H 3.816610 2.671538 2.195534 1.077210 2.468385 16 H 2.468385 3.066974 2.930560 3.737912 3.816610 11 12 13 14 15 11 H 0.000000 12 C 2.655497 0.000000 13 H 3.723346 1.073453 0.000000 14 H 2.481518 1.074484 1.824824 0.000000 15 H 3.066974 2.072440 2.415571 3.041985 0.000000 16 H 2.671538 4.021271 4.932602 3.697403 4.513766 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1569464 2.5281407 1.9210226 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8120728389 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690885494 A.U. after 10 cycles Convg = 0.2639D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D+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= 5.14D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 6.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 3.99D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-15 1.42D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000471294 -0.000488416 0.000165984 2 6 -0.000106699 0.000425033 0.000070874 3 1 -0.000050964 -0.000014902 0.000019629 4 1 -0.000138565 -0.000120784 -0.000181978 5 6 -0.000015566 0.000084547 -0.000046228 6 1 0.000001639 0.000011060 -0.000012235 7 1 -0.000008743 -0.000000556 -0.000010721 8 6 0.000015566 0.000084547 0.000046228 9 6 0.000106699 0.000425033 -0.000070874 10 1 -0.000001639 0.000011060 0.000012235 11 1 0.000008743 -0.000000556 0.000010721 12 6 0.000471294 -0.000488416 -0.000165984 13 1 0.000050964 -0.000014902 -0.000019629 14 1 0.000138565 -0.000120784 0.000181978 15 1 -0.000081616 0.000104019 -0.000179348 16 1 0.000081616 0.000104019 0.000179348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488416 RMS 0.000184281 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 10.68405 # 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 -1.897103 1.099811 0.378575 2 6 0 -1.541789 0.016654 -0.278400 3 1 0 -2.464751 1.883404 -0.086207 4 1 0 -1.630636 1.250959 1.408564 5 6 0 -0.721382 -1.112051 0.292478 6 1 0 -1.194666 -2.059919 0.053962 7 1 0 -0.671005 -1.032418 1.372856 8 6 0 0.721381 -1.112051 -0.292478 9 6 0 1.541789 0.016654 0.278400 10 1 0 1.194665 -2.059919 -0.053962 11 1 0 0.671005 -1.032418 -1.372856 12 6 0 1.897103 1.099810 -0.378575 13 1 0 2.464751 1.883403 0.086207 14 1 0 1.630636 1.250958 -1.408564 15 1 0 1.819312 -0.094578 1.313354 16 1 0 -1.819312 -0.094577 -1.313354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315710 0.000000 3 H 1.073436 2.091303 0.000000 4 H 1.074582 2.092188 1.824849 0.000000 5 C 2.506405 1.507629 3.486472 2.766985 0.000000 6 H 3.253104 2.131459 4.145185 3.603738 1.085975 7 H 2.652981 2.141370 3.721344 2.477090 1.084479 8 C 3.492722 2.529054 4.377983 3.742906 1.556836 9 C 3.606833 3.133446 4.435093 3.586789 2.529054 10 H 4.441848 3.442486 5.379792 4.591647 2.165574 11 H 3.769495 2.682321 4.471068 4.271728 2.172193 12 C 3.869014 3.606833 4.441313 3.957480 3.492722 13 H 4.441313 4.435093 4.932516 4.349805 4.377983 14 H 3.957480 3.586789 4.349805 4.309536 3.742906 15 H 4.013989 3.720625 4.921826 3.704277 2.921055 16 H 2.072496 1.077274 2.415552 3.042187 2.195313 6 7 8 9 10 6 H 0.000000 7 H 1.751987 0.000000 8 C 2.165574 2.172193 0.000000 9 C 3.442486 2.682321 1.507629 0.000000 10 H 2.391767 2.563649 1.085975 2.131459 0.000000 11 H 2.563649 3.056130 1.084479 2.141370 1.751987 12 C 4.441848 3.769495 2.506405 1.315710 3.253104 13 H 5.379792 4.471068 3.486472 2.091303 4.145185 14 H 4.591647 4.271728 2.766985 2.092188 3.603738 15 H 3.812177 2.661722 2.195313 1.077274 2.474329 16 H 2.474329 3.068204 2.921055 3.720625 3.812177 11 12 13 14 15 11 H 0.000000 12 C 2.652981 0.000000 13 H 3.721344 1.073436 0.000000 14 H 2.477090 1.074582 1.824849 0.000000 15 H 3.068204 2.072496 2.415552 3.042187 0.000000 16 H 2.661722 4.013989 4.921826 3.704277 4.487669 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1932628 2.4941559 1.9085952 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5843492948 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690989211 A.U. after 10 cycles Convg = 0.2622D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D+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= 5.02D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-07 6.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.92D-10 3.95D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-15 1.32D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 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 -0.000382809 -0.000483832 0.000159878 2 6 -0.000101753 0.000439423 0.000069836 3 1 -0.000042348 -0.000010700 0.000023627 4 1 -0.000132433 -0.000126165 -0.000220027 5 6 -0.000020497 0.000060551 -0.000057406 6 1 0.000003984 0.000014467 -0.000014089 7 1 -0.000011273 -0.000003692 -0.000017985 8 6 0.000020497 0.000060551 0.000057406 9 6 0.000101754 0.000439423 -0.000069836 10 1 -0.000003984 0.000014467 0.000014089 11 1 0.000011273 -0.000003692 0.000017985 12 6 0.000382808 -0.000483832 -0.000159878 13 1 0.000042348 -0.000010700 -0.000023627 14 1 0.000132433 -0.000126165 0.000220027 15 1 -0.000084996 0.000109947 -0.000215604 16 1 0.000084996 0.000109947 0.000215604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483832 RMS 0.000179458 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 10.99828 # 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 -1.919655 1.090987 0.388589 2 6 0 -1.539998 0.022908 -0.279346 3 1 0 -2.485699 1.876817 -0.074333 4 1 0 -1.675919 1.227000 1.426373 5 6 0 -0.722365 -1.108923 0.289299 6 1 0 -1.195776 -2.055242 0.044449 7 1 0 -0.676870 -1.034357 1.370320 8 6 0 0.722365 -1.108923 -0.289299 9 6 0 1.539998 0.022908 0.279346 10 1 0 1.195775 -2.055242 -0.044449 11 1 0 0.676869 -1.034358 -1.370320 12 6 0 1.919656 1.090986 -0.388589 13 1 0 2.485700 1.876816 0.074333 14 1 0 1.675919 1.226999 -1.426373 15 1 0 1.795652 -0.073415 1.321454 16 1 0 -1.795652 -0.073415 -1.321454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315700 0.000000 3 H 1.073421 2.091257 0.000000 4 H 1.074664 2.092317 1.824864 0.000000 5 C 2.506584 1.507621 3.486576 2.767442 0.000000 6 H 3.246719 2.131206 4.139939 3.593516 1.086089 7 H 2.650547 2.141075 3.719385 2.472848 1.084544 8 C 3.504198 2.529709 4.387770 3.761892 1.556285 9 C 3.622420 3.130258 4.446156 3.620446 2.529709 10 H 4.448841 3.443594 5.386579 4.602505 2.164757 11 H 3.788507 2.687478 4.489583 4.297772 2.172039 12 C 3.917182 3.622420 4.485916 4.029980 3.504198 13 H 4.485916 4.446156 4.973622 4.423725 4.387770 14 H 4.029980 3.620446 4.423725 4.401474 3.761892 15 H 4.003695 3.701135 4.907300 3.708624 2.911706 16 H 2.072548 1.077324 2.415550 3.042363 2.195164 6 7 8 9 10 6 H 0.000000 7 H 1.751971 0.000000 8 C 2.164757 2.172039 0.000000 9 C 3.443594 2.687478 1.507621 0.000000 10 H 2.393202 2.559409 1.086089 2.131206 0.000000 11 H 2.559409 3.056749 1.084544 2.141075 1.751971 12 C 4.448841 3.788507 2.506584 1.315700 3.246719 13 H 5.386579 4.489583 3.486576 2.091257 4.139939 14 H 4.602505 4.297772 2.767442 2.092317 3.593516 15 H 3.808808 2.653141 2.195164 1.077324 2.480561 16 H 2.480561 3.069321 2.911706 3.701135 3.808808 11 12 13 14 15 11 H 0.000000 12 C 2.650547 0.000000 13 H 3.719385 1.073421 0.000000 14 H 2.472848 1.074664 1.824864 0.000000 15 H 3.069321 2.072548 2.415550 3.042363 0.000000 16 H 2.653141 4.003695 4.907300 3.708624 4.458972 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.2299161 2.4624989 1.8969725 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3770311213 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691084642 A.U. after 10 cycles Convg = 0.2511D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D+01 2.31D+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= 4.90D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 6.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.80D-10 3.81D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.84D-15 1.38D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.53 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 -0.000317215 -0.000476202 0.000150802 2 6 -0.000101616 0.000444080 0.000070868 3 1 -0.000035633 -0.000008689 0.000027157 4 1 -0.000125182 -0.000127398 -0.000251029 5 6 -0.000023368 0.000043332 -0.000062244 6 1 0.000006757 0.000018614 -0.000014158 7 1 -0.000012904 -0.000005319 -0.000024930 8 6 0.000023368 0.000043332 0.000062244 9 6 0.000101616 0.000444081 -0.000070868 10 1 -0.000006757 0.000018614 0.000014158 11 1 0.000012904 -0.000005319 0.000024930 12 6 0.000317215 -0.000476202 -0.000150802 13 1 0.000035633 -0.000008689 -0.000027157 14 1 0.000125182 -0.000127398 0.000251029 15 1 -0.000084963 0.000111581 -0.000245341 16 1 0.000084963 0.000111581 0.000245341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476202 RMS 0.000176453 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.31258 # 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 -1.941533 1.081918 0.398674 2 6 0 -1.537644 0.029690 -0.280110 3 1 0 -2.505418 1.870621 -0.061959 4 1 0 -1.720991 1.201474 1.443717 5 6 0 -0.723483 -1.106045 0.285730 6 1 0 -1.197134 -2.050436 0.033519 7 1 0 -0.683407 -1.037462 1.367424 8 6 0 0.723483 -1.106046 -0.285730 9 6 0 1.537644 0.029690 0.280110 10 1 0 1.197133 -2.050436 -0.033520 11 1 0 0.683406 -1.037462 -1.367424 12 6 0 1.941533 1.081917 -0.398674 13 1 0 2.505419 1.870620 0.061959 14 1 0 1.720991 1.201474 -1.443717 15 1 0 1.770919 -0.050423 1.328855 16 1 0 -1.770919 -0.050422 -1.328855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315696 0.000000 3 H 1.073407 2.091220 0.000000 4 H 1.074732 2.092432 1.824869 0.000000 5 C 2.506708 1.507623 3.486649 2.767779 0.000000 6 H 3.240233 2.131017 4.134660 3.583016 1.086199 7 H 2.648232 2.140771 3.717501 2.468853 1.084607 8 C 3.515381 2.530341 4.397320 3.780355 1.555724 9 C 3.636745 3.125899 4.455603 3.653186 2.530341 10 H 4.455296 3.444814 5.392994 4.612223 2.163923 11 H 3.808041 2.693350 4.508857 4.323942 2.171856 12 C 3.964085 3.636745 4.528886 4.101558 3.515381 13 H 4.528886 4.455603 5.012369 4.496615 4.397320 14 H 4.101558 3.653186 4.496615 4.492718 3.780355 15 H 3.991207 3.679915 4.889973 3.711316 2.902497 16 H 2.072597 1.077359 2.415558 3.042514 2.195073 6 7 8 9 10 6 H 0.000000 7 H 1.751951 0.000000 8 C 2.163923 2.171856 0.000000 9 C 3.444814 2.693350 1.507623 0.000000 10 H 2.395206 2.554445 1.086199 2.131017 0.000000 11 H 2.554445 3.057380 1.084607 2.140771 1.751951 12 C 4.455296 3.808041 2.506708 1.315696 3.240233 13 H 5.392994 4.508857 3.486649 2.091220 4.134660 14 H 4.612223 4.323942 2.767779 2.092432 3.583016 15 H 3.806216 2.645647 2.195073 1.077359 2.487036 16 H 2.487036 3.070317 2.902497 3.679915 3.806216 11 12 13 14 15 11 H 0.000000 12 C 2.648232 0.000000 13 H 3.717501 1.073407 0.000000 14 H 2.468853 1.074732 1.824869 0.000000 15 H 3.070317 2.072597 2.415558 3.042514 0.000000 16 H 2.645647 3.991207 4.889973 3.711316 4.428096 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.2674409 2.4326722 1.8859188 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1861392309 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691173436 A.U. after 10 cycles Convg = 0.2407D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.28D+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= 4.77D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 6.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-10 3.87D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.58D-15 1.47D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000266873 -0.000467036 0.000139300 2 6 -0.000104397 0.000442636 0.000073619 3 1 -0.000030507 -0.000007921 0.000029846 4 1 -0.000116564 -0.000125403 -0.000275214 5 6 -0.000024765 0.000031316 -0.000063177 6 1 0.000009252 0.000022425 -0.000013265 7 1 -0.000013760 -0.000005981 -0.000030580 8 6 0.000024765 0.000031316 0.000063177 9 6 0.000104398 0.000442636 -0.000073619 10 1 -0.000009252 0.000022426 0.000013265 11 1 0.000013760 -0.000005981 0.000030580 12 6 0.000266873 -0.000467036 -0.000139300 13 1 0.000030507 -0.000007921 -0.000029846 14 1 0.000116564 -0.000125403 0.000275214 15 1 -0.000081960 0.000109963 -0.000268638 16 1 0.000081960 0.000109963 0.000268638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467036 RMS 0.000173976 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 11.62691 # 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 -1.962922 1.072614 0.408676 2 6 0 -1.534900 0.036880 -0.280611 3 1 0 -2.524285 1.864637 -0.049303 4 1 0 -1.765861 1.174687 1.460301 5 6 0 -0.724673 -1.103317 0.281926 6 1 0 -1.198637 -2.045479 0.021642 7 1 0 -0.690342 -1.041383 1.364277 8 6 0 0.724672 -1.103317 -0.281926 9 6 0 1.534900 0.036880 0.280611 10 1 0 1.198637 -2.045479 -0.021642 11 1 0 0.690342 -1.041383 -1.364277 12 6 0 1.962922 1.072614 -0.408676 13 1 0 2.524286 1.864636 0.049303 14 1 0 1.765862 1.174686 -1.460301 15 1 0 1.745468 -0.026011 1.335341 16 1 0 -1.745468 -0.026011 -1.335341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315699 0.000000 3 H 1.073393 2.091191 0.000000 4 H 1.074787 2.092540 1.824867 0.000000 5 C 2.506791 1.507636 3.486699 2.768021 0.000000 6 H 3.233640 2.130880 4.129332 3.572247 1.086305 7 H 2.646057 2.140464 3.715711 2.465143 1.084665 8 C 3.526297 2.530952 4.406653 3.798344 1.555163 9 C 3.650193 3.120680 4.463914 3.685282 2.530952 10 H 4.461293 3.446086 5.399066 4.621025 2.163086 11 H 3.827813 2.699757 4.528569 4.349959 2.171655 12 C 4.010027 3.650193 4.570720 4.172208 3.526297 13 H 4.570720 4.463914 5.049533 4.568622 4.406653 14 H 4.172208 3.685282 4.568622 4.582902 3.798344 15 H 3.977165 3.657332 4.870583 3.713048 2.893418 16 H 2.072645 1.077381 2.415574 3.042648 2.195032 6 7 8 9 10 6 H 0.000000 7 H 1.751925 0.000000 8 C 2.163086 2.171655 0.000000 9 C 3.446086 2.699757 1.507636 0.000000 10 H 2.397664 2.548965 1.086305 2.130880 0.000000 11 H 2.548965 3.057989 1.084665 2.140464 1.751925 12 C 4.461293 3.827813 2.506791 1.315699 3.233640 13 H 5.399066 4.528569 3.486699 2.091191 4.129332 14 H 4.621025 4.349959 2.768021 2.092540 3.572247 15 H 3.804183 2.639126 2.195032 1.077381 2.493728 16 H 2.493728 3.071190 2.893418 3.657332 3.804183 11 12 13 14 15 11 H 0.000000 12 C 2.646057 0.000000 13 H 3.715711 1.073393 0.000000 14 H 2.465143 1.074787 1.824867 0.000000 15 H 3.071190 2.072645 2.415574 3.042648 0.000000 16 H 2.639127 3.977165 4.870583 3.713048 4.395359 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): 5.3063192 2.4042590 1.8752380 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0081942992 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691256441 A.U. after 10 cycles Convg = 0.2371D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D+01 2.26D+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 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 7.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-10 3.88D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.30D-15 1.52D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225546 -0.000456979 0.000125749 2 6 -0.000109138 0.000437416 0.000077592 3 1 -0.000026554 -0.000007772 0.000031641 4 1 -0.000106666 -0.000121043 -0.000293945 5 6 -0.000025101 0.000022908 -0.000061660 6 1 0.000011245 0.000025505 -0.000011851 7 1 -0.000013995 -0.000006034 -0.000034769 8 6 0.000025100 0.000022908 0.000061660 9 6 0.000109138 0.000437416 -0.000077592 10 1 -0.000011245 0.000025505 0.000011851 11 1 0.000013995 -0.000006034 0.000034769 12 6 0.000225546 -0.000456979 -0.000125749 13 1 0.000026554 -0.000007772 -0.000031641 14 1 0.000106666 -0.000121043 0.000293945 15 1 -0.000076639 0.000105999 -0.000286698 16 1 0.000076639 0.000105999 0.000286698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456979 RMS 0.000171464 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 11.94124 # 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 -1.983965 1.063078 0.418493 2 6 0 -1.531894 0.044395 -0.280798 3 1 0 -2.542584 1.858732 -0.036507 4 1 0 -1.810549 1.146849 1.475932 5 6 0 -0.725891 -1.100660 0.277996 6 1 0 -1.200214 -2.040351 0.009149 7 1 0 -0.697486 -1.045868 1.360956 8 6 0 0.725891 -1.100660 -0.277996 9 6 0 1.531894 0.044395 0.280798 10 1 0 1.200213 -2.040351 -0.009149 11 1 0 0.697486 -1.045868 -1.360956 12 6 0 1.983966 1.063077 -0.418493 13 1 0 2.542584 1.858731 0.036507 14 1 0 1.810549 1.146849 -1.475932 15 1 0 1.719559 -0.000473 1.340771 16 1 0 -1.719559 -0.000473 -1.340771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315709 0.000000 3 H 1.073380 2.091169 0.000000 4 H 1.074834 2.092642 1.824862 0.000000 5 C 2.506841 1.507661 3.486729 2.768182 0.000000 6 H 3.226933 2.130785 4.123940 3.561208 1.086407 7 H 2.644034 2.140156 3.714026 2.461734 1.084718 8 C 3.536973 2.531551 4.415795 3.815899 1.554606 9 C 3.663051 3.114833 4.471450 3.716944 2.531551 10 H 4.466894 3.447372 5.404824 4.629082 2.162256 11 H 3.847632 2.706575 4.548507 4.375635 2.171444 12 C 4.055247 3.663051 4.611793 4.241958 3.536973 13 H 4.611793 4.471450 5.085692 4.639880 4.415795 14 H 4.241958 3.716944 4.639880 4.671815 3.815899 15 H 3.962049 3.633655 4.849681 3.714335 2.884464 16 H 2.072694 1.077393 2.415598 3.042769 2.195039 6 7 8 9 10 6 H 0.000000 7 H 1.751889 0.000000 8 C 2.162256 2.171444 0.000000 9 C 3.447372 2.706575 1.507661 0.000000 10 H 2.400497 2.543118 1.086407 2.130785 0.000000 11 H 2.543118 3.058555 1.084718 2.140156 1.751889 12 C 4.466894 3.847632 2.506841 1.315709 3.226933 13 H 5.404824 4.548507 3.486729 2.091169 4.123940 14 H 4.629082 4.375635 2.768182 2.092642 3.561208 15 H 3.802551 2.633509 2.195039 1.077393 2.500621 16 H 2.500621 3.071940 2.884464 3.633655 3.802551 11 12 13 14 15 11 H 0.000000 12 C 2.644034 0.000000 13 H 3.714026 1.073380 0.000000 14 H 2.461734 1.074834 1.824862 0.000000 15 H 3.071940 2.072694 2.415598 3.042769 0.000000 16 H 2.633509 3.962049 4.849681 3.714335 4.360987 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): 5.3469453 2.3769462 1.8647831 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8404832217 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691333914 A.U. after 10 cycles Convg = 0.2417D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D+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= 4.51D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-05 9.97D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 7.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.85D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.98D-15 1.57D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.70 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 -0.000188548 -0.000445892 0.000110304 2 6 -0.000115419 0.000429476 0.000082261 3 1 -0.000023359 -0.000007890 0.000032623 4 1 -0.000095600 -0.000114892 -0.000308630 5 6 -0.000024642 0.000016790 -0.000058425 6 1 0.000012751 0.000027811 -0.000010103 7 1 -0.000013746 -0.000005678 -0.000037684 8 6 0.000024642 0.000016790 0.000058425 9 6 0.000115420 0.000429476 -0.000082261 10 1 -0.000012751 0.000027812 0.000010103 11 1 0.000013746 -0.000005678 0.000037684 12 6 0.000188548 -0.000445892 -0.000110304 13 1 0.000023359 -0.000007890 -0.000032623 14 1 0.000095600 -0.000114892 0.000308630 15 1 -0.000069538 0.000100275 -0.000300792 16 1 0.000069538 0.000100275 0.000300792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445892 RMS 0.000168657 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.25559 # 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 -2.004770 1.053308 0.428061 2 6 0 -1.528722 0.052174 -0.280633 3 1 0 -2.560526 1.852806 -0.023665 4 1 0 -1.855062 1.118112 1.490482 5 6 0 -0.727111 -1.098017 0.274013 6 1 0 -1.201816 -2.035037 -0.003726 7 1 0 -0.704707 -1.050734 1.357517 8 6 0 0.727111 -1.098018 -0.274013 9 6 0 1.528722 0.052173 0.280633 10 1 0 1.201815 -2.035037 0.003726 11 1 0 0.704706 -1.050734 -1.357517 12 6 0 2.004770 1.053308 -0.428061 13 1 0 2.560526 1.852806 0.023665 14 1 0 1.855062 1.118111 -1.490482 15 1 0 1.693388 0.025979 1.345050 16 1 0 -1.693388 0.025980 -1.345050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315727 0.000000 3 H 1.073367 2.091155 0.000000 4 H 1.074873 2.092743 1.824855 0.000000 5 C 2.506859 1.507698 3.486744 2.768266 0.000000 6 H 3.220101 2.130726 4.118472 3.549892 1.086503 7 H 2.642167 2.139847 3.712449 2.458636 1.084767 8 C 3.547433 2.532146 4.424770 3.833052 1.554057 9 C 3.675537 3.108534 4.478484 3.748327 2.532146 10 H 4.472150 3.448643 5.410294 4.636517 2.161439 11 H 3.867369 2.713722 4.568528 4.400842 2.171227 12 C 4.099921 3.675537 4.652382 4.310837 3.547433 13 H 4.652382 4.478484 5.121270 4.710493 4.424770 14 H 4.310837 3.748327 4.710493 4.759325 3.833052 15 H 3.946219 3.609089 4.827677 3.715562 2.875640 16 H 2.072748 1.077397 2.415632 3.042882 2.195091 6 7 8 9 10 6 H 0.000000 7 H 1.751842 0.000000 8 C 2.161439 2.171227 0.000000 9 C 3.448643 2.713722 1.507698 0.000000 10 H 2.403642 2.537012 1.086503 2.130726 0.000000 11 H 2.537012 3.059062 1.084767 2.139847 1.751842 12 C 4.472150 3.867369 2.506859 1.315727 3.220101 13 H 5.410294 4.568528 3.486744 2.091155 4.118472 14 H 4.636517 4.400842 2.768266 2.092743 3.549892 15 H 3.801209 2.628750 2.195091 1.077397 2.507705 16 H 2.507705 3.072568 2.875640 3.609089 3.801209 11 12 13 14 15 11 H 0.000000 12 C 2.642167 0.000000 13 H 3.712449 1.073367 0.000000 14 H 2.458636 1.074873 1.824855 0.000000 15 H 3.072568 2.072748 2.415632 3.042882 0.000000 16 H 2.628750 3.946219 4.827677 3.715562 4.325147 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): 5.3896388 2.3505055 1.8544461 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6809382375 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691405650 A.U. after 10 cycles Convg = 0.2494D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.21D+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= 4.38D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-05 9.72D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 7.63D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 4.01D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.64D-15 1.60D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152461 -0.000433200 0.000092922 2 6 -0.000123116 0.000419049 0.000087140 3 1 -0.000020576 -0.000008078 0.000032867 4 1 -0.000083402 -0.000107253 -0.000320285 5 6 -0.000023541 0.000011996 -0.000053757 6 1 0.000013850 0.000029401 -0.000008078 7 1 -0.000013100 -0.000005019 -0.000039557 8 6 0.000023541 0.000011996 0.000053757 9 6 0.000123116 0.000419049 -0.000087140 10 1 -0.000013850 0.000029401 0.000008078 11 1 0.000013100 -0.000005019 0.000039557 12 6 0.000152461 -0.000433200 -0.000092922 13 1 0.000020576 -0.000008078 -0.000032867 14 1 0.000083402 -0.000107253 0.000320285 15 1 -0.000061000 0.000093103 -0.000311820 16 1 0.000061000 0.000093103 0.000311820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433200 RMS 0.000165403 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.56993 # 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 -2.025417 1.043306 0.437330 2 6 0 -1.525464 0.060169 -0.280093 3 1 0 -2.578277 1.846784 -0.010845 4 1 0 -1.899400 1.088592 1.503863 5 6 0 -0.728311 -1.095344 0.270036 6 1 0 -1.203406 -2.029526 -0.016801 7 1 0 -0.711904 -1.055840 1.354003 8 6 0 0.728311 -1.095344 -0.270036 9 6 0 1.525464 0.060169 0.280093 10 1 0 1.203405 -2.029526 0.016801 11 1 0 0.711903 -1.055840 -1.354003 12 6 0 2.025417 1.043305 -0.437330 13 1 0 2.578277 1.846784 0.010845 14 1 0 1.899401 1.088591 -1.503863 15 1 0 1.667118 0.053179 1.348110 16 1 0 -1.667118 0.053179 -1.348110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315754 0.000000 3 H 1.073356 2.091149 0.000000 4 H 1.074906 2.092840 1.824848 0.000000 5 C 2.506849 1.507748 3.486744 2.768276 0.000000 6 H 3.213134 2.130696 4.112917 3.538288 1.086594 7 H 2.640459 2.139539 3.710982 2.455849 1.084811 8 C 3.557697 2.532748 4.433601 3.849826 1.553520 9 C 3.687823 3.101930 4.485234 3.779545 2.532748 10 H 4.477101 3.449884 5.415502 4.643427 2.160637 11 H 3.886928 2.721134 4.588528 4.425482 2.171009 12 C 4.144187 3.687823 4.692703 4.378867 3.557697 13 H 4.692703 4.485234 5.156599 4.780539 4.433601 14 H 4.378867 3.779545 4.780539 4.845339 3.849826 15 H 3.929973 3.583807 4.804910 3.717041 2.866955 16 H 2.072806 1.077392 2.415679 3.042989 2.195190 6 7 8 9 10 6 H 0.000000 7 H 1.751783 0.000000 8 C 2.160637 2.171009 0.000000 9 C 3.449884 2.721134 1.507748 0.000000 10 H 2.407046 2.530728 1.086594 2.130696 0.000000 11 H 2.530728 3.059498 1.084811 2.139539 1.751783 12 C 4.477101 3.886928 2.506849 1.315754 3.213134 13 H 5.415502 4.588528 3.486744 2.091149 4.112917 14 H 4.643427 4.425482 2.768276 2.092840 3.538288 15 H 3.800072 2.624824 2.195190 1.077392 2.514969 16 H 2.514969 3.073072 2.866955 3.583807 3.800072 11 12 13 14 15 11 H 0.000000 12 C 2.640459 0.000000 13 H 3.710982 1.073356 0.000000 14 H 2.455849 1.074906 1.824848 0.000000 15 H 3.073072 2.072806 2.415679 3.042989 0.000000 16 H 2.624824 3.929973 4.804910 3.717041 4.287975 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): 5.4346740 2.3247610 1.8441441 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5278870712 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691471057 A.U. after 10 cycles Convg = 0.2504D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D+01 2.18D+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= 4.25D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-05 9.48D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.05D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.28D-15 1.61D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.80 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 -0.000114777 -0.000418163 0.000073438 2 6 -0.000132236 0.000405940 0.000091811 3 1 -0.000017944 -0.000008208 0.000032393 4 1 -0.000070034 -0.000098243 -0.000329441 5 6 -0.000021867 0.000007858 -0.000047707 6 1 0.000014604 0.000030309 -0.000005779 7 1 -0.000012103 -0.000004107 -0.000040535 8 6 0.000021867 0.000007858 0.000047707 9 6 0.000132236 0.000405940 -0.000091811 10 1 -0.000014604 0.000030309 0.000005779 11 1 0.000012103 -0.000004107 0.000040535 12 6 0.000114777 -0.000418163 -0.000073438 13 1 0.000017944 -0.000008209 -0.000032393 14 1 0.000070034 -0.000098243 0.000329441 15 1 -0.000051207 0.000084615 -0.000320216 16 1 0.000051207 0.000084615 0.000320216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418163 RMS 0.000161602 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.88427 # 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 -2.045978 1.033071 0.446263 2 6 0 -1.522195 0.068338 -0.279158 3 1 0 -2.595986 1.840595 0.001895 4 1 0 -1.943555 1.058396 1.516007 5 6 0 -0.729475 -1.092598 0.266114 6 1 0 -1.204957 -2.023809 -0.029917 7 1 0 -0.718988 -1.061058 1.350457 8 6 0 0.729475 -1.092598 -0.266114 9 6 0 1.522195 0.068337 0.279158 10 1 0 1.204957 -2.023809 0.029917 11 1 0 0.718988 -1.061058 -1.350457 12 6 0 2.045978 1.033070 -0.446263 13 1 0 2.595987 1.840595 -0.001895 14 1 0 1.943555 1.058396 -1.516007 15 1 0 1.640907 0.080973 1.349904 16 1 0 -1.640907 0.080973 -1.349904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315787 0.000000 3 H 1.073344 2.091152 0.000000 4 H 1.074935 2.092936 1.824839 0.000000 5 C 2.506811 1.507812 3.486732 2.768212 0.000000 6 H 3.206022 2.130689 4.107261 3.526386 1.086679 7 H 2.638909 2.139233 3.709627 2.453376 1.084851 8 C 3.567785 2.533369 4.442313 3.866241 1.552998 9 C 3.700066 3.095161 4.491903 3.810700 2.533369 10 H 4.481789 3.451081 5.420477 4.649901 2.159854 11 H 3.906227 2.728757 4.608416 4.449476 2.170793 12 C 4.188163 3.700066 4.732946 4.446068 3.567785 13 H 4.732946 4.491903 5.191975 4.850083 4.442313 14 H 4.446068 3.810700 4.850083 4.929781 3.866241 15 H 3.913589 3.557979 4.781701 3.719047 2.858422 16 H 2.072870 1.077380 2.415742 3.043090 2.195334 6 7 8 9 10 6 H 0.000000 7 H 1.751710 0.000000 8 C 2.159854 2.170793 0.000000 9 C 3.451081 2.728757 1.507812 0.000000 10 H 2.410656 2.524337 1.086679 2.130689 0.000000 11 H 2.524337 3.059854 1.084851 2.139233 1.751710 12 C 4.481789 3.906227 2.506811 1.315787 3.206022 13 H 5.420477 4.608416 3.486732 2.091152 4.107261 14 H 4.649901 4.449476 2.768212 2.092936 3.526386 15 H 3.799073 2.621705 2.195334 1.077380 2.522404 16 H 2.522404 3.073453 2.858422 3.557979 3.799073 11 12 13 14 15 11 H 0.000000 12 C 2.638909 0.000000 13 H 3.709627 1.073344 0.000000 14 H 2.453376 1.074935 1.824839 0.000000 15 H 3.073453 2.072870 2.415742 3.043090 0.000000 16 H 2.621705 3.913589 4.781701 3.719047 4.249619 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): 5.4823131 2.2995598 1.8338045 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3797997763 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691529221 A.U. after 10 cycles Convg = 0.2469D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-05 9.26D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.02D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-15 1.60D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073608 -0.000400021 0.000051647 2 6 -0.000142800 0.000389793 0.000095912 3 1 -0.000015271 -0.000008176 0.000031158 4 1 -0.000055436 -0.000087894 -0.000336170 5 6 -0.000019649 0.000003906 -0.000040245 6 1 0.000015033 0.000030502 -0.000003213 7 1 -0.000010775 -0.000002980 -0.000040653 8 6 0.000019649 0.000003906 0.000040245 9 6 0.000142800 0.000389793 -0.000095912 10 1 -0.000015033 0.000030502 0.000003213 11 1 0.000010775 -0.000002980 0.000040653 12 6 0.000073608 -0.000400021 -0.000051647 13 1 0.000015271 -0.000008176 -0.000031158 14 1 0.000055436 -0.000087894 0.000336170 15 1 -0.000040255 0.000074870 -0.000325976 16 1 0.000040255 0.000074870 0.000325976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400021 RMS 0.000157211 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 13.19861 # 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 -2.066529 1.022602 0.454824 2 6 0 -1.518996 0.076635 -0.277813 3 1 0 -2.613814 1.834163 0.014492 4 1 0 -1.987510 1.027637 1.526862 5 6 0 -0.730585 -1.089735 0.262303 6 1 0 -1.206442 -2.017880 -0.042904 7 1 0 -0.725866 -1.066252 1.346926 8 6 0 0.730585 -1.089735 -0.262303 9 6 0 1.518996 0.076635 0.277813 10 1 0 1.206441 -2.017880 0.042904 11 1 0 0.725865 -1.066252 -1.346926 12 6 0 2.066529 1.022601 -0.454824 13 1 0 2.613814 1.834162 -0.014492 14 1 0 1.987511 1.027637 -1.526862 15 1 0 1.614929 0.109201 1.350399 16 1 0 -1.614929 0.109201 -1.350399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315827 0.000000 3 H 1.073334 2.091165 0.000000 4 H 1.074958 2.093028 1.824830 0.000000 5 C 2.506746 1.507892 3.486709 2.768075 0.000000 6 H 3.198751 2.130697 4.101491 3.514173 1.086759 7 H 2.637524 2.138931 3.708387 2.451224 1.084887 8 C 3.577720 2.534023 4.450932 3.882321 1.552491 9 C 3.712435 3.088384 4.498707 3.841890 2.534023 10 H 4.486261 3.452226 5.425255 4.656033 2.159088 11 H 3.925185 2.736530 4.628102 4.472744 2.170580 12 C 4.231977 3.712435 4.773311 4.512465 3.577720 13 H 4.773311 4.498707 5.227709 4.919192 4.450932 14 H 4.512465 3.841890 4.919192 5.012587 3.882321 15 H 3.897370 3.531802 4.758404 3.721859 2.850059 16 H 2.072939 1.077360 2.415821 3.043185 2.195523 6 7 8 9 10 6 H 0.000000 7 H 1.751620 0.000000 8 C 2.159088 2.170580 0.000000 9 C 3.452226 2.736530 1.507892 0.000000 10 H 2.414408 2.517912 1.086759 2.130697 0.000000 11 H 2.517912 3.060124 1.084887 2.138931 1.751620 12 C 4.486261 3.925185 2.506746 1.315827 3.198751 13 H 5.425255 4.628102 3.486709 2.091165 4.101491 14 H 4.656033 4.472744 2.768075 2.093028 3.514173 15 H 3.798144 2.619356 2.195523 1.077360 2.529997 16 H 2.529997 3.073709 2.850059 3.531802 3.798144 11 12 13 14 15 11 H 0.000000 12 C 2.637524 0.000000 13 H 3.708387 1.073334 0.000000 14 H 2.451224 1.074958 1.824830 0.000000 15 H 3.073709 2.072939 2.415821 3.043185 0.000000 16 H 2.619356 3.897370 4.758404 3.721859 4.210262 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): 5.5328379 2.2747466 1.8233540 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2350603343 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691578963 A.U. after 10 cycles Convg = 0.2507D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-03 1.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 9.05D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 7.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 3.96D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-15 1.59D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.90 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 -0.000027465 -0.000378069 0.000027390 2 6 -0.000154709 0.000370258 0.000099139 3 1 -0.000012407 -0.000007865 0.000029060 4 1 -0.000039571 -0.000076229 -0.000340112 5 6 -0.000016911 -0.000000216 -0.000031381 6 1 0.000015102 0.000029871 -0.000000424 7 1 -0.000009126 -0.000001687 -0.000039834 8 6 0.000016911 -0.000000216 0.000031381 9 6 0.000154709 0.000370258 -0.000099139 10 1 -0.000015102 0.000029871 0.000000424 11 1 0.000009126 -0.000001687 0.000039834 12 6 0.000027465 -0.000378069 -0.000027390 13 1 0.000012407 -0.000007865 -0.000029060 14 1 0.000039571 -0.000076229 0.000340112 15 1 -0.000028234 0.000063938 -0.000328677 16 1 0.000028234 0.000063938 0.000328677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378069 RMS 0.000152259 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 13.51295 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001432 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954234 1.209663 0.253540 2 6 0 -1.412410 -0.006944 -0.277675 3 1 0 -1.300845 2.124621 -0.196437 4 1 0 -0.833420 1.280474 1.320261 5 6 0 -0.999790 -1.202692 0.259983 6 1 0 -1.300652 -2.126852 -0.200781 7 1 0 -0.812359 -1.275686 1.314661 8 6 0 0.999790 -1.202692 -0.259983 9 6 0 1.412410 -0.006944 0.277675 10 1 0 1.300651 -2.126853 0.200781 11 1 0 0.812359 -1.275687 -1.314661 12 6 0 0.954234 1.209663 -0.253540 13 1 0 1.300846 2.124621 0.196437 14 1 0 0.833421 1.280474 -1.320261 15 1 0 1.804221 -0.002883 1.279631 16 1 0 -1.804221 -0.002882 -1.279631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404367 0.000000 3 H 1.076925 2.136027 0.000000 4 H 1.075873 2.132152 1.797621 0.000000 5 C 2.412794 1.374462 3.371938 2.705177 0.000000 6 H 3.385078 2.124245 4.251476 3.760551 1.075590 7 H 2.706117 2.122570 3.752882 2.556253 1.073687 8 C 3.146645 2.692366 4.045735 3.467556 2.066079 9 C 2.661150 2.878891 3.482830 2.790732 2.692366 10 H 4.027360 3.476152 5.000059 4.173412 2.479840 11 H 3.428858 2.763086 4.156699 4.023103 2.401815 12 C 1.974685 2.661150 2.434295 2.382766 3.146645 13 H 2.434295 3.482830 2.631188 2.555515 4.045735 14 H 2.382766 2.790732 2.555515 3.122613 3.467556 15 H 3.183112 3.573784 4.043079 2.933566 3.215852 16 H 2.131515 1.075848 2.439870 3.057596 2.111176 6 7 8 9 10 6 H 0.000000 7 H 1.805402 0.000000 8 C 2.479840 2.401815 0.000000 9 C 3.476152 2.763086 1.374462 0.000000 10 H 2.632115 2.535749 1.075590 2.124245 0.000000 11 H 2.535749 3.090799 1.073687 2.122570 1.805402 12 C 4.027360 3.428858 2.412794 1.404367 3.385078 13 H 5.000059 4.156699 3.371938 2.136027 4.251476 14 H 4.173413 4.023103 2.705177 2.132152 3.760551 15 H 4.042660 2.909940 2.111176 1.075848 2.434902 16 H 2.434902 3.055187 3.215852 3.573784 4.042660 11 12 13 14 15 11 H 0.000000 12 C 2.706117 0.000000 13 H 3.752882 1.076925 0.000000 14 H 2.556253 1.075873 1.797621 0.000000 15 H 3.055187 2.131515 2.439870 3.057596 0.000000 16 H 2.909940 3.183112 4.043079 2.933566 4.423876 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): 4.5905611 4.0331723 2.4714319 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7611983024 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.620548386 A.U. after 13 cycles Convg = 0.8061D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 3.30D+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= 7.84D-01 2.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-03 2.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-07 9.74D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-09 6.11D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 3.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-14 2.29D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 61.36 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 0.012678326 0.002341735 -0.001548952 2 6 -0.000075409 -0.003556206 -0.000343729 3 1 0.000002720 -0.000190871 0.000167838 4 1 -0.000394789 0.000064194 -0.000257920 5 6 -0.012556282 0.001224541 0.002190531 6 1 -0.000060495 0.000087291 -0.000008828 7 1 0.000496592 0.000162832 -0.000502160 8 6 0.012556298 0.001224471 -0.002190528 9 6 0.000075401 -0.003556198 0.000343761 10 1 0.000060499 0.000087298 0.000008810 11 1 -0.000496604 0.000162835 0.000502166 12 6 -0.012678326 0.002341778 0.001548932 13 1 -0.000002707 -0.000190863 -0.000167844 14 1 0.000394782 0.000064192 0.000257937 15 1 0.000049231 -0.000133514 -0.000006815 16 1 -0.000049237 -0.000133516 0.000006801 ------------------------------------------------------------------- Cartesian Forces: Max 0.012678326 RMS 0.003798024 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: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 0.31439 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931307 1.213530 0.250169 2 6 0 -1.412411 -0.013461 -0.278116 3 1 0 -1.301312 2.123279 -0.193797 4 1 0 -0.841328 1.282424 1.321231 5 6 0 -1.022587 -1.200019 0.263344 6 1 0 -1.303103 -2.127767 -0.201823 7 1 0 -0.800986 -1.272979 1.310497 8 6 0 1.022587 -1.200019 -0.263344 9 6 0 1.412411 -0.013461 0.278116 10 1 0 1.303102 -2.127768 0.201823 11 1 0 0.800986 -1.272980 -1.310497 12 6 0 0.931308 1.213530 -0.250169 13 1 0 1.301312 2.123279 0.193797 14 1 0 0.841328 1.282423 -1.321231 15 1 0 1.805824 -0.005547 1.279396 16 1 0 -1.805824 -0.005547 -1.279396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419878 0.000000 3 H 1.077800 2.141287 0.000000 4 H 1.077041 2.136203 1.792745 0.000000 5 C 2.415310 1.361272 3.366151 2.704533 0.000000 6 H 3.392167 2.118504 4.251055 3.763288 1.075075 7 H 2.706290 2.117526 3.748039 2.555744 1.072828 8 C 3.147478 2.708755 4.055817 3.485337 2.111903 9 C 2.645620 2.879065 3.486066 2.801205 2.708755 10 H 4.019850 3.474859 5.001089 4.181036 2.504662 11 H 3.408702 2.747967 4.147439 4.019113 2.409920 12 C 1.928645 2.645620 2.411516 2.369870 3.147478 13 H 2.411516 3.486066 2.631327 2.563016 4.055817 14 H 2.369870 2.801205 2.563016 3.132721 3.485338 15 H 3.168177 3.575324 4.044316 2.944153 3.234043 16 H 2.142544 1.075824 2.442326 3.058166 2.102444 6 7 8 9 10 6 H 0.000000 7 H 1.808285 0.000000 8 C 2.504662 2.409920 0.000000 9 C 3.474859 2.747967 1.361272 0.000000 10 H 2.637278 2.527253 1.075075 2.118504 0.000000 11 H 2.527253 3.071795 1.072828 2.117526 1.808285 12 C 4.019850 3.408702 2.415310 1.419878 3.392167 13 H 5.001089 4.147439 3.366151 2.141287 4.251055 14 H 4.181036 4.019113 2.704533 2.136203 3.763288 15 H 4.045152 2.898761 2.102444 1.075824 2.432635 16 H 2.432635 3.053462 3.234043 3.575324 4.045152 11 12 13 14 15 11 H 0.000000 12 C 2.706290 0.000000 13 H 3.748039 1.077800 0.000000 14 H 2.555744 1.077041 1.792745 0.000000 15 H 3.053462 2.142544 2.442326 3.058166 0.000000 16 H 2.898761 3.168177 4.044316 2.944153 4.426220 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): 4.5882660 4.0307979 2.4695998 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7453218427 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.623970110 A.U. after 10 cycles Convg = 0.6430D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D+01 3.13D+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= 7.74D-01 2.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-09 8.18D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-12 4.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-14 2.38D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 60.63 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 0.022893403 0.003814859 -0.003348540 2 6 -0.000020983 -0.005627594 -0.000696351 3 1 0.000087927 -0.000252220 0.000248813 4 1 -0.000529774 0.000134034 -0.000223263 5 6 -0.022693850 0.001869547 0.003942497 6 1 -0.000351225 0.000019157 0.000004467 7 1 0.000829114 0.000255741 -0.000675798 8 6 0.022693854 0.001869537 -0.003942499 9 6 0.000020976 -0.005627597 0.000696352 10 1 0.000351227 0.000019154 -0.000004468 11 1 -0.000829115 0.000255742 0.000675802 12 6 -0.022893402 0.003814872 0.003348544 13 1 -0.000087926 -0.000252221 -0.000248816 14 1 0.000529772 0.000134033 0.000223261 15 1 0.000164132 -0.000213522 -0.000034806 16 1 -0.000164130 -0.000213522 0.000034805 ------------------------------------------------------------------- Cartesian Forces: Max 0.022893403 RMS 0.006825098 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: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 0.62867 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908222 1.217202 0.246514 2 6 0 -1.412355 -0.019040 -0.278804 3 1 0 -1.300163 2.121744 -0.191464 4 1 0 -0.846603 1.284085 1.320938 5 6 0 -1.045536 -1.198089 0.267035 6 1 0 -1.308949 -2.128603 -0.201715 7 1 0 -0.790727 -1.270376 1.305909 8 6 0 1.045536 -1.198089 -0.267035 9 6 0 1.412355 -0.019041 0.278804 10 1 0 1.308949 -2.128603 0.201715 11 1 0 0.790727 -1.270376 -1.305909 12 6 0 0.908222 1.217201 -0.246514 13 1 0 1.300164 2.121743 0.191464 14 1 0 0.846604 1.284085 -1.320938 15 1 0 1.808317 -0.007704 1.278993 16 1 0 -1.808317 -0.007704 -1.278993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434714 0.000000 3 H 1.078721 2.145500 0.000000 4 H 1.078266 2.139483 1.787386 0.000000 5 C 2.419278 1.350056 3.361004 2.703974 0.000000 6 H 3.399397 2.113502 4.250368 3.765458 1.074695 7 H 2.706319 2.112718 3.742743 2.555117 1.072106 8 C 3.148735 2.726082 4.065625 3.501862 2.158197 9 C 2.629527 2.879220 3.487386 2.808393 2.726082 10 H 4.014008 3.476585 5.002749 4.188736 2.532533 11 H 3.388877 2.733927 4.137667 4.013284 2.418934 12 C 1.882165 2.629527 2.387089 2.353889 3.148735 13 H 2.387089 3.487386 2.628371 2.566319 4.065625 14 H 2.353889 2.808393 2.566319 3.137907 3.501863 15 H 3.153726 3.577651 4.044681 2.952809 3.253545 16 H 2.153540 1.075775 2.444481 3.058309 2.095007 6 7 8 9 10 6 H 0.000000 7 H 1.810535 0.000000 8 C 2.532533 2.418934 0.000000 9 C 3.476585 2.733927 1.350056 0.000000 10 H 2.648801 2.522784 1.074695 2.113502 0.000000 11 H 2.522784 3.053292 1.072106 2.112718 1.810535 12 C 4.014008 3.388877 2.419278 1.434714 3.399397 13 H 5.002749 4.137667 3.361004 2.145500 4.250368 14 H 4.188736 4.013284 2.703974 2.139483 3.765458 15 H 4.050686 2.889653 2.095007 1.075775 2.430660 16 H 2.430660 3.051483 3.253545 3.577651 4.050686 11 12 13 14 15 11 H 0.000000 12 C 2.706319 0.000000 13 H 3.742743 1.078721 0.000000 14 H 2.555117 1.078266 1.787386 0.000000 15 H 3.051483 2.153540 2.444481 3.058309 0.000000 16 H 2.889653 3.153727 4.044681 2.952810 4.429823 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): 4.5849193 4.0267222 2.4667051 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7225465251 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.628963398 A.U. after 11 cycles Convg = 0.3463D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D+01 2.90D+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= 7.60D-01 2.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-05 1.70D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-09 9.11D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-12 4.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-14 2.59D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 59.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029364640 0.004491550 -0.004763164 2 6 0.000088070 -0.006007971 -0.001171024 3 1 0.000288009 -0.000272191 0.000261894 4 1 -0.000355108 0.000149944 -0.000300919 5 6 -0.029247027 0.001581961 0.005333436 6 1 -0.000880417 -0.000032417 0.000124536 7 1 0.000919570 0.000291739 -0.000777236 8 6 0.029247029 0.001581949 -0.005333435 9 6 -0.000088074 -0.006007972 0.001171024 10 1 0.000880419 -0.000032418 -0.000124536 11 1 -0.000919571 0.000291740 0.000777236 12 6 -0.029364640 0.004491559 0.004763165 13 1 -0.000288008 -0.000272191 -0.000261895 14 1 0.000355107 0.000149943 0.000300919 15 1 0.000315787 -0.000202614 -0.000059193 16 1 -0.000315785 -0.000202614 0.000059192 ------------------------------------------------------------------- Cartesian Forces: Max 0.029364640 RMS 0.008736635 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 0.94295 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885153 1.220525 0.242540 2 6 0 -1.412209 -0.023513 -0.279747 3 1 0 -1.296903 2.120190 -0.189568 4 1 0 -0.848635 1.285403 1.319397 5 6 0 -1.068672 -1.196928 0.271082 6 1 0 -1.319344 -2.129415 -0.200115 7 1 0 -0.782268 -1.268076 1.301177 8 6 0 1.068671 -1.196928 -0.271082 9 6 0 1.412209 -0.023514 0.279747 10 1 0 1.319344 -2.129416 0.200115 11 1 0 0.782268 -1.268076 -1.301177 12 6 0 0.885153 1.220525 -0.242540 13 1 0 1.296903 2.120190 0.189568 14 1 0 0.848635 1.285403 -1.319397 15 1 0 1.811785 -0.009092 1.278406 16 1 0 -1.811785 -0.009091 -1.278406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448518 0.000000 3 H 1.079655 2.148696 0.000000 4 H 1.079427 2.141995 1.781793 0.000000 5 C 2.424577 1.341019 3.356719 2.703581 0.000000 6 H 3.406841 2.109452 4.249678 3.767157 1.074428 7 H 2.706368 2.108336 3.737314 2.554407 1.071534 8 C 3.150447 2.744402 4.075029 3.516768 2.205034 9 C 2.612831 2.879300 3.486404 2.811681 2.744402 10 H 4.010449 3.482308 5.005572 4.196893 2.564603 11 H 3.369939 2.721761 4.127829 4.005934 2.429616 12 C 1.835561 2.612831 2.360841 2.334497 3.150447 13 H 2.360841 3.486404 2.621369 2.564511 4.075029 14 H 2.334497 2.811681 2.564511 3.137508 3.516768 15 H 3.139817 3.580808 4.043851 2.958924 3.274552 16 H 2.164228 1.075727 2.446327 3.058097 2.089040 6 7 8 9 10 6 H 0.000000 7 H 1.812245 0.000000 8 C 2.564603 2.429616 0.000000 9 C 3.482309 2.721761 1.341019 0.000000 10 H 2.668868 2.524087 1.074428 2.109452 0.000000 11 H 2.524087 3.036448 1.071534 2.108336 1.812245 12 C 4.010450 3.369939 2.424577 1.448518 3.406841 13 H 5.005572 4.127829 3.356719 2.148696 4.249678 14 H 4.196893 4.005934 2.703581 2.141995 3.767157 15 H 4.060267 2.883517 2.089040 1.075727 2.429194 16 H 2.429194 3.049458 3.274552 3.580808 4.060267 11 12 13 14 15 11 H 0.000000 12 C 2.706368 0.000000 13 H 3.737314 1.079655 0.000000 14 H 2.554407 1.079427 1.781793 0.000000 15 H 3.049458 2.164228 2.446327 3.058097 0.000000 16 H 2.883517 3.139817 4.043851 2.958924 4.434812 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): 4.5807120 4.0205091 2.4626805 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6892468124 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.634829945 A.U. after 11 cycles Convg = 0.3005D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D+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= 7.47D-01 1.99D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-05 1.79D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-09 8.77D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-12 4.81D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-14 2.68D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 58.57 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 0.032019578 0.004342884 -0.005680968 2 6 0.000266517 -0.005136833 -0.001596527 3 1 0.000571958 -0.000261872 0.000219475 4 1 -0.000002292 0.000125247 -0.000400045 5 6 -0.032439628 0.000851927 0.006268031 6 1 -0.001562855 -0.000067405 0.000309271 7 1 0.000771563 0.000258006 -0.000796052 8 6 0.032439629 0.000851915 -0.006268031 9 6 -0.000266519 -0.005136834 0.001596527 10 1 0.001562855 -0.000067406 -0.000309272 11 1 -0.000771564 0.000258006 0.000796052 12 6 -0.032019578 0.004342893 0.005680969 13 1 -0.000571958 -0.000261871 -0.000219475 14 1 0.000002291 0.000125247 0.000400045 15 1 0.000463521 -0.000111952 -0.000087611 16 1 -0.000463520 -0.000111952 0.000087611 ------------------------------------------------------------------- Cartesian Forces: Max 0.032439629 RMS 0.009579559 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 1.25720 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862433 1.223361 0.238312 2 6 0 -1.411937 -0.026860 -0.280912 3 1 0 -1.291294 2.118750 -0.188197 4 1 0 -0.847359 1.286315 1.316829 5 6 0 -1.092053 -1.196424 0.275465 6 1 0 -1.335222 -2.130156 -0.196830 7 1 0 -0.776197 -1.266355 1.296543 8 6 0 1.092053 -1.196424 -0.275465 9 6 0 1.411937 -0.026861 0.280912 10 1 0 1.335221 -2.130156 0.196830 11 1 0 0.776196 -1.266355 -1.296543 12 6 0 0.862433 1.223361 -0.238312 13 1 0 1.291295 2.118749 0.188197 14 1 0 0.847359 1.286315 -1.316829 15 1 0 1.816232 -0.009461 1.277587 16 1 0 -1.816232 -0.009460 -1.277587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461027 0.000000 3 H 1.080534 2.150998 0.000000 4 H 1.080457 2.143817 1.776268 0.000000 5 C 2.430939 1.334077 3.353365 2.703388 0.000000 6 H 3.414521 2.106373 4.249142 3.768481 1.074267 7 H 2.706654 2.104490 3.732119 2.553742 1.071100 8 C 3.152672 2.763670 4.083912 3.529973 2.252519 9 C 2.595693 2.879220 3.482982 2.811044 2.763670 10 H 4.009673 3.492702 5.009993 4.205987 2.601864 11 H 3.352547 2.712154 4.118481 3.997720 2.442633 12 C 1.789506 2.595693 2.332975 2.312102 3.152672 13 H 2.332975 3.482982 2.609873 2.557459 4.083912 14 H 2.312102 2.811044 2.557459 3.131808 3.529973 15 H 3.126529 3.584730 4.041598 2.962311 3.297158 16 H 2.174288 1.075694 2.447776 3.057571 2.084535 6 7 8 9 10 6 H 0.000000 7 H 1.813512 0.000000 8 C 2.601864 2.442633 0.000000 9 C 3.492702 2.712154 1.334077 0.000000 10 H 2.699302 2.532510 1.074267 2.106373 0.000000 11 H 2.532510 3.022254 1.071100 2.104490 1.813512 12 C 4.009673 3.352547 2.430939 1.461027 3.414521 13 H 5.009993 4.118481 3.353365 2.150998 4.249142 14 H 4.205987 3.997720 2.703388 2.143817 3.768481 15 H 4.074667 2.881116 2.084535 1.075694 2.428324 16 H 2.428324 3.047557 3.297158 3.584730 4.074667 11 12 13 14 15 11 H 0.000000 12 C 2.706654 0.000000 13 H 3.732119 1.080534 0.000000 14 H 2.553742 1.080457 1.776268 0.000000 15 H 3.047557 2.174288 2.447776 3.057571 0.000000 16 H 2.881116 3.126529 4.041598 2.962311 4.441137 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): 4.5761233 4.0114307 2.4574505 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6432118824 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.640981779 A.U. after 11 cycles Convg = 0.2396D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D+01 2.62D+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= 7.36D-01 1.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-03 2.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-05 1.78D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-09 7.95D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-12 4.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-14 2.32D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 57.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031418240 0.003592216 -0.006006197 2 6 0.000472100 -0.003718756 -0.001856672 3 1 0.000841745 -0.000223918 0.000151151 4 1 0.000371365 0.000076127 -0.000466345 5 6 -0.033108879 0.000154375 0.006698374 6 1 -0.002273350 -0.000071871 0.000509569 7 1 0.000469046 0.000166234 -0.000741392 8 6 0.033108880 0.000154363 -0.006698373 9 6 -0.000472102 -0.003718757 0.001856671 10 1 0.002273351 -0.000071872 -0.000509570 11 1 -0.000469046 0.000166234 0.000741392 12 6 -0.031418240 0.003592224 0.006006197 13 1 -0.000841745 -0.000223918 -0.000151151 14 1 -0.000371365 0.000076127 0.000466345 15 1 0.000581505 0.000025597 -0.000120024 16 1 -0.000581504 0.000025597 0.000120024 ------------------------------------------------------------------- Cartesian Forces: Max 0.033108880 RMS 0.009579491 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0033156680 Current lowest Hessian eigenvalue = 0.0004396543 Pt 48 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 1.57143 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840545 1.225592 0.233980 2 6 0 -1.411531 -0.029166 -0.282238 3 1 0 -1.283525 2.117507 -0.187323 4 1 0 -0.843144 1.286745 1.313565 5 6 0 -1.115832 -1.196383 0.280136 6 1 0 -1.357337 -2.130659 -0.191773 7 1 0 -0.772972 -1.265486 1.292202 8 6 0 1.115831 -1.196383 -0.280136 9 6 0 1.411531 -0.029167 0.282238 10 1 0 1.357336 -2.130660 0.191773 11 1 0 0.772972 -1.265486 -1.292202 12 6 0 0.840546 1.225592 -0.233980 13 1 0 1.283525 2.117507 0.187323 14 1 0 0.843144 1.286745 -1.313565 15 1 0 1.821639 -0.008613 1.276462 16 1 0 -1.821639 -0.008612 -1.276462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472047 0.000000 3 H 1.081314 2.152580 0.000000 4 H 1.081319 2.145058 1.771092 0.000000 5 C 2.438006 1.328946 3.350896 2.703379 0.000000 6 H 3.422391 2.104137 4.248810 3.769494 1.074195 7 H 2.707373 2.101215 3.727506 2.553284 1.070796 8 C 3.155580 2.783875 4.092358 3.541665 2.300918 9 C 2.578487 2.878944 3.477359 2.806924 2.783875 10 H 4.012092 3.508217 5.016451 4.216537 2.645229 11 H 3.337385 2.705655 4.110302 3.989453 2.458577 12 C 1.745008 2.578487 2.304206 2.287672 3.155580 13 H 2.304206 3.477359 2.594245 2.545841 4.092358 14 H 2.287672 2.806924 2.545842 3.121759 3.541665 15 H 3.114042 3.589340 4.037957 2.963174 3.321475 16 H 2.183401 1.075683 2.448709 3.056738 2.081336 6 7 8 9 10 6 H 0.000000 7 H 1.814438 0.000000 8 C 2.645229 2.458577 0.000000 9 C 3.508217 2.705655 1.328946 0.000000 10 H 2.741633 2.549055 1.074195 2.104137 0.000000 11 H 2.549055 3.011492 1.070796 2.101215 1.814438 12 C 4.012093 3.337385 2.438006 1.472047 3.422391 13 H 5.016451 4.110302 3.350896 2.152580 4.248810 14 H 4.216537 3.989453 2.703379 2.145058 3.769494 15 H 4.094470 2.883052 2.081336 1.075683 2.428006 16 H 2.428006 3.045894 3.321475 3.589340 4.094470 11 12 13 14 15 11 H 0.000000 12 C 2.707373 0.000000 13 H 3.727506 1.081314 0.000000 14 H 2.553285 1.081319 1.771092 0.000000 15 H 3.045894 2.183401 2.448709 3.056738 0.000000 16 H 2.883052 3.114042 4.037957 2.963174 4.448697 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): 4.5718089 3.9983039 2.4508239 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5796888632 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.646988988 A.U. after 11 cycles Convg = 0.1850D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.56D+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= 7.27D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-05 1.86D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-09 7.31D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-14 2.18D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 56.65 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 0.028285956 0.002523860 -0.005707514 2 6 0.000610720 -0.002293335 -0.001912617 3 1 0.001006586 -0.000174007 0.000089212 4 1 0.000643089 0.000014317 -0.000472253 5 6 -0.032126028 -0.000252321 0.006662547 6 1 -0.002897086 -0.000032929 0.000683025 7 1 0.000104884 0.000040662 -0.000640047 8 6 0.032126028 -0.000252333 -0.006662546 9 6 -0.000610720 -0.002293335 0.001912616 10 1 0.002897086 -0.000032930 -0.000683025 11 1 -0.000104885 0.000040662 0.000640047 12 6 -0.028285957 0.002523867 0.005707514 13 1 -0.001006586 -0.000174007 -0.000089212 14 1 -0.000643090 0.000014317 0.000472254 15 1 0.000657621 0.000173756 -0.000154336 16 1 -0.000657621 0.000173756 0.000154336 ------------------------------------------------------------------- Cartesian Forces: Max 0.032126028 RMS 0.008982214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.88564 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820140 1.227124 0.229779 2 6 0 -1.411054 -0.030571 -0.283653 3 1 0 -1.274230 2.116472 -0.186785 4 1 0 -0.836748 1.286587 1.310020 5 6 0 -1.140265 -1.196576 0.285037 6 1 0 -1.386283 -2.130637 -0.184957 7 1 0 -0.772960 -1.265708 1.288287 8 6 0 1.140264 -1.196577 -0.285037 9 6 0 1.411054 -0.030572 0.283653 10 1 0 1.386282 -2.130638 0.184957 11 1 0 0.772959 -1.265709 -1.288287 12 6 0 0.820140 1.227123 -0.229779 13 1 0 1.274231 2.116471 0.186785 14 1 0 0.836749 1.286587 -1.310020 15 1 0 1.827990 -0.006422 1.274963 16 1 0 -1.827990 -0.006421 -1.274963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481414 0.000000 3 H 1.081972 2.153578 0.000000 4 H 1.082004 2.145816 1.766500 0.000000 5 C 2.445374 1.325255 3.349157 2.703482 0.000000 6 H 3.430318 2.102529 4.248587 3.770195 1.074192 7 H 2.708667 2.098505 3.723742 2.553185 1.070609 8 C 3.159516 2.805137 4.100698 3.552307 2.350701 9 C 2.561821 2.878564 3.470138 2.800170 2.805137 10 H 4.018068 3.529159 5.025381 4.229073 2.695538 11 H 3.325162 2.702734 4.104075 3.982031 2.478014 12 C 1.703441 2.561821 2.275780 2.262696 3.159516 13 H 2.275780 3.470138 2.575695 2.531125 4.100698 14 H 2.262696 2.800170 2.531125 3.108890 3.552307 15 H 3.102682 3.594617 4.033256 2.962082 3.347679 16 H 2.191265 1.075692 2.448970 3.055579 2.079190 6 7 8 9 10 6 H 0.000000 7 H 1.815135 0.000000 8 C 2.695538 2.478014 0.000000 9 C 3.529159 2.702734 1.325255 0.000000 10 H 2.797133 2.574444 1.074192 2.102529 0.000000 11 H 2.574444 3.004762 1.070609 2.098505 1.815135 12 C 4.018068 3.325162 2.445374 1.481414 3.430318 13 H 5.025381 4.104075 3.349157 2.153578 4.248587 14 H 4.229073 3.982031 2.703482 2.145816 3.770195 15 H 4.120097 2.889795 2.079190 1.075692 2.428067 16 H 2.428067 3.044526 3.347679 3.594617 4.120097 11 12 13 14 15 11 H 0.000000 12 C 2.708667 0.000000 13 H 3.723742 1.081972 0.000000 14 H 2.553185 1.082004 1.766500 0.000000 15 H 3.044526 2.191265 2.448970 3.055579 0.000000 16 H 2.889795 3.102682 4.033256 2.962082 4.457387 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): 4.5684856 3.9793810 2.4424179 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4872212909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.652562912 A.U. after 11 cycles Convg = 0.1611D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D+01 2.51D+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= 7.21D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-05 1.92D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-09 7.25D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-12 3.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-14 2.60D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.89 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 0.023377107 0.001384841 -0.004844088 2 6 0.000566545 -0.001137119 -0.001783960 3 1 0.001016587 -0.000129016 0.000055936 4 1 0.000754072 -0.000052802 -0.000416076 5 6 -0.030163166 -0.000330609 0.006253633 6 1 -0.003349523 0.000053635 0.000802336 7 1 -0.000251513 -0.000091695 -0.000518512 8 6 0.030163166 -0.000330620 -0.006253633 9 6 -0.000566545 -0.001137119 0.001783960 10 1 0.003349523 0.000053634 -0.000802336 11 1 0.000251512 -0.000091695 0.000518512 12 6 -0.023377109 0.001384847 0.004844089 13 1 -0.001016587 -0.000129015 -0.000055936 14 1 -0.000754072 -0.000052802 0.000416076 15 1 0.000690008 0.000302768 -0.000185044 16 1 -0.000690007 0.000302768 0.000185044 ------------------------------------------------------------------- Cartesian Forces: Max 0.030163166 RMS 0.008011213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 2.19980 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802051 1.227887 0.226026 2 6 0 -1.410678 -0.031229 -0.285078 3 1 0 -1.264448 2.115574 -0.186289 4 1 0 -0.829220 1.285692 1.306659 5 6 0 -1.165659 -1.196785 0.290102 6 1 0 -1.422398 -2.129700 -0.176522 7 1 0 -0.776503 -1.267207 1.284894 8 6 0 1.165659 -1.196785 -0.290102 9 6 0 1.410678 -0.031230 0.285078 10 1 0 1.422397 -2.129700 0.176522 11 1 0 0.776502 -1.267207 -1.284894 12 6 0 0.802051 1.227887 -0.226026 13 1 0 1.264449 2.115574 0.186289 14 1 0 0.829220 1.285692 -1.306659 15 1 0 1.835261 -0.002841 1.273048 16 1 0 -1.835261 -0.002841 -1.273048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488969 0.000000 3 H 1.082499 2.154045 0.000000 4 H 1.082519 2.146160 1.762675 0.000000 5 C 2.452621 1.322643 3.347899 2.703566 0.000000 6 H 3.438061 2.101309 4.248222 3.770488 1.074236 7 H 2.710599 2.096337 3.720978 2.553535 1.070521 8 C 3.165013 2.827730 4.109491 3.562566 2.402432 9 C 2.546572 2.878389 3.462261 2.791962 2.827730 10 H 4.027904 3.555695 5.037174 4.244042 2.753410 11 H 3.316656 2.703892 4.100685 3.976403 2.501512 12 C 1.666582 2.546572 2.249441 2.239087 3.165013 13 H 2.249441 3.462261 2.556195 2.515428 4.109491 14 H 2.239087 2.791962 2.515428 3.095134 3.562566 15 H 3.092954 3.600650 4.028095 2.959883 3.375975 16 H 2.197598 1.075715 2.448378 3.054067 2.077813 6 7 8 9 10 6 H 0.000000 7 H 1.815712 0.000000 8 C 2.753410 2.501512 0.000000 9 C 3.555695 2.703892 1.322643 0.000000 10 H 2.866618 2.609128 1.074236 2.101309 0.000000 11 H 2.609128 3.002605 1.070521 2.096337 1.815712 12 C 4.027904 3.316656 2.452621 1.488969 3.438061 13 H 5.037174 4.100685 3.347899 2.154045 4.248222 14 H 4.244042 3.976403 2.703566 2.146160 3.770488 15 H 4.151761 2.901736 2.077813 1.075715 2.428241 16 H 2.428241 3.043462 3.375975 3.600650 4.151761 11 12 13 14 15 11 H 0.000000 12 C 2.710599 0.000000 13 H 3.720978 1.082499 0.000000 14 H 2.553535 1.082519 1.762675 0.000000 15 H 3.043462 2.197598 2.448378 3.054067 0.000000 16 H 2.901736 3.092954 4.028095 2.959883 4.467140 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): 4.5668408 3.9524243 2.4316455 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3449928493 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.657538507 A.U. after 11 cycles Convg = 0.1698D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.48D+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= 7.15D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-05 1.91D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-09 7.47D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-12 4.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-14 2.66D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.28 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 0.017551853 0.000363240 -0.003589745 2 6 0.000243490 -0.000336579 -0.001520016 3 1 0.000875885 -0.000098484 0.000059138 4 1 0.000709570 -0.000119593 -0.000314181 5 6 -0.027676542 -0.000174074 0.005582068 6 1 -0.003578213 0.000179303 0.000855300 7 1 -0.000558354 -0.000206853 -0.000395348 8 6 0.027676542 -0.000174084 -0.005582068 9 6 -0.000243490 -0.000336579 0.001520016 10 1 0.003578213 0.000179302 -0.000855300 11 1 0.000558354 -0.000206854 0.000395348 12 6 -0.017551854 0.000363244 0.003589745 13 1 -0.000875885 -0.000098484 -0.000059139 14 1 -0.000709571 -0.000119593 0.000314181 15 1 0.000683425 0.000393044 -0.000204764 16 1 -0.000683425 0.000393044 0.000204764 ------------------------------------------------------------------- Cartesian Forces: Max 0.027676542 RMS 0.006882611 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 2.51386 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787183 1.227854 0.223072 2 6 0 -1.410725 -0.031294 -0.286423 3 1 0 -1.255465 2.114701 -0.185444 4 1 0 -0.821732 1.283881 1.303950 5 6 0 -1.192198 -1.196823 0.295226 6 1 0 -1.465366 -2.127430 -0.166803 7 1 0 -0.783917 -1.270054 1.282114 8 6 0 1.192198 -1.196823 -0.295226 9 6 0 1.410725 -0.031295 0.286423 10 1 0 1.465366 -2.127431 0.166803 11 1 0 0.783917 -1.270054 -1.282114 12 6 0 0.787184 1.227853 -0.223071 13 1 0 1.255466 2.114701 0.185444 14 1 0 0.821732 1.283881 -1.303950 15 1 0 1.843387 0.002050 1.270756 16 1 0 -1.843387 0.002051 -1.270756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494604 0.000000 3 H 1.082899 2.153973 0.000000 4 H 1.082881 2.146133 1.759738 0.000000 5 C 2.459329 1.320806 3.346825 2.703453 0.000000 6 H 3.445267 2.100257 4.247362 3.770202 1.074300 7 H 2.713139 2.094689 3.719227 2.554308 1.070516 8 C 3.172639 2.851972 4.119381 3.573118 2.456416 9 C 2.533825 2.879015 3.454927 2.783686 2.851972 10 H 4.041667 3.587631 5.051997 4.261568 2.818718 11 H 3.312624 2.709682 4.101016 3.973464 2.529505 12 C 1.636360 2.533825 2.227179 2.218905 3.172639 13 H 2.227179 3.454927 2.538174 2.501213 4.119381 14 H 2.218905 2.783686 2.501213 3.082550 3.573118 15 H 3.085472 3.607653 4.023269 2.957541 3.406425 16 H 2.202199 1.075741 2.446803 3.052209 2.076932 6 7 8 9 10 6 H 0.000000 7 H 1.816267 0.000000 8 C 2.818718 2.529505 0.000000 9 C 3.587631 2.709682 1.320806 0.000000 10 H 2.949658 2.652977 1.074300 2.100257 0.000000 11 H 2.652977 3.005556 1.070516 2.094689 1.816267 12 C 4.041667 3.312624 2.459329 1.494604 3.445267 13 H 5.051997 4.101016 3.346825 2.153973 4.247362 14 H 4.261568 3.973464 2.703453 2.146133 3.770202 15 H 4.189166 2.919093 2.076932 1.075741 2.428230 16 H 2.428230 3.042675 3.406425 3.607653 4.189166 11 12 13 14 15 11 H 0.000000 12 C 2.713139 0.000000 13 H 3.719227 1.082899 0.000000 14 H 2.554308 1.082881 1.759738 0.000000 15 H 3.042675 2.202199 2.446803 3.052209 0.000000 16 H 2.919093 3.085472 4.023269 2.957541 4.477900 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): 4.5674397 3.9153155 2.4178766 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1260875475 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.661869950 A.U. after 11 cycles Convg = 0.1848D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-03 2.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-05 1.83D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 3.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-14 2.53D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011852952 -0.000417746 -0.002230814 2 6 -0.000380064 0.000130001 -0.001181687 3 1 0.000642591 -0.000082521 0.000092257 4 1 0.000565522 -0.000179513 -0.000195376 5 6 -0.024975485 0.000079528 0.004759515 6 1 -0.003566047 0.000320684 0.000842239 7 1 -0.000793672 -0.000286718 -0.000281549 8 6 0.024975485 0.000079520 -0.004759515 9 6 0.000380064 0.000130000 0.001181687 10 1 0.003566048 0.000320683 -0.000842239 11 1 0.000793671 -0.000286718 0.000281549 12 6 -0.011852954 -0.000417743 0.002230814 13 1 -0.000642591 -0.000082521 -0.000092257 14 1 -0.000565523 -0.000179513 0.000195376 15 1 0.000647540 0.000436289 -0.000207338 16 1 -0.000647539 0.000436289 0.000207338 ------------------------------------------------------------------- Cartesian Forces: Max 0.024975485 RMS 0.005807419 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31395 NET REACTION COORDINATE UP TO THIS POINT = 2.82780 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776086 1.227067 0.221160 2 6 0 -1.411632 -0.030924 -0.287592 3 1 0 -1.248371 2.113755 -0.183857 4 1 0 -0.815245 1.281032 1.302228 5 6 0 -1.219741 -1.196571 0.300242 6 1 0 -1.513680 -2.123561 -0.156412 7 1 0 -0.795304 -1.274114 1.280027 8 6 0 1.219741 -1.196572 -0.300242 9 6 0 1.411632 -0.030925 0.287592 10 1 0 1.513679 -2.123561 0.156412 11 1 0 0.795303 -1.274114 -1.280027 12 6 0 0.776086 1.227067 -0.221160 13 1 0 1.248372 2.113755 0.183857 14 1 0 0.815246 1.281031 -1.302228 15 1 0 1.852198 0.007993 1.268234 16 1 0 -1.852198 0.007994 -1.268234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498429 0.000000 3 H 1.083193 2.153385 0.000000 4 H 1.083122 2.145794 1.757691 0.000000 5 C 2.465179 1.319509 3.345659 2.702982 0.000000 6 H 3.451567 2.099226 4.245702 3.769176 1.074357 7 H 2.716151 2.093516 3.718317 2.555320 1.070579 8 C 3.182642 2.878023 4.130785 3.584354 2.512301 9 C 2.524493 2.881259 3.449280 2.776634 2.878023 10 H 4.058809 3.624046 5.069473 4.281125 2.889911 11 H 3.313417 2.720480 4.105588 3.973748 2.561965 12 C 1.613966 2.524493 2.210438 2.203624 3.182642 13 H 2.210438 3.449280 2.523675 2.490521 4.130785 14 H 2.203624 2.776634 2.490521 3.072734 3.584355 15 H 3.080647 3.615895 4.019494 2.955848 3.438721 16 H 2.205097 1.075766 2.444322 3.050110 2.076318 6 7 8 9 10 6 H 0.000000 7 H 1.816860 0.000000 8 C 2.889911 2.561965 0.000000 9 C 3.624046 2.720480 1.319509 0.000000 10 H 3.043478 2.704713 1.074357 2.099226 0.000000 11 H 2.704713 3.013952 1.070579 2.093516 1.816860 12 C 4.058809 3.313417 2.465179 1.498429 3.451567 13 H 5.069473 4.105588 3.345659 2.153385 4.245702 14 H 4.281125 3.973748 2.702982 2.145794 3.769176 15 H 4.231108 2.941633 2.076318 1.075766 2.427811 16 H 2.427811 3.042114 3.438721 3.615895 4.231108 11 12 13 14 15 11 H 0.000000 12 C 2.716151 0.000000 13 H 3.718317 1.083193 0.000000 14 H 2.555320 1.083122 1.757691 0.000000 15 H 3.042114 2.205097 2.444322 3.050110 0.000000 16 H 2.941633 3.080647 4.019494 2.955848 4.489569 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): 4.5705831 3.8673482 2.4008265 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8110220323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.665612190 A.U. after 11 cycles Convg = 0.1818D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D+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= 7.03D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-05 1.68D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-07 1.20D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 7.77D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 2.34D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 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 0.007272321 -0.000920649 -0.001072455 2 6 -0.001199760 0.000349672 -0.000832829 3 1 0.000405884 -0.000074788 0.000138549 4 1 0.000401022 -0.000225433 -0.000091131 5 6 -0.022285179 0.000315087 0.003898772 6 1 -0.003344765 0.000441679 0.000773682 7 1 -0.000948656 -0.000322914 -0.000184379 8 6 0.022285179 0.000315079 -0.003898772 9 6 0.001199761 0.000349671 0.000832828 10 1 0.003344766 0.000441678 -0.000773682 11 1 0.000948655 -0.000322914 0.000184379 12 6 -0.007272323 -0.000920647 0.001072455 13 1 -0.000405884 -0.000074788 -0.000138549 14 1 -0.000401022 -0.000225433 0.000091131 15 1 0.000595538 0.000437350 -0.000191748 16 1 -0.000595537 0.000437350 0.000191748 ------------------------------------------------------------------- Cartesian Forces: Max 0.022285179 RMS 0.004928996 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31393 NET REACTION COORDINATE UP TO THIS POINT = 3.14174 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768474 1.225644 0.220293 2 6 0 -1.413784 -0.030263 -0.288509 3 1 0 -1.243467 2.112716 -0.181289 4 1 0 -0.810089 1.277155 1.301551 5 6 0 -1.247885 -1.195996 0.304957 6 1 0 -1.564860 -2.118141 -0.146107 7 1 0 -0.810368 -1.279025 1.278650 8 6 0 1.247885 -1.195996 -0.304957 9 6 0 1.413784 -0.030264 0.288509 10 1 0 1.564860 -2.118142 0.146107 11 1 0 0.810368 -1.279025 -1.278650 12 6 0 0.768474 1.225644 -0.220293 13 1 0 1.243468 2.112716 0.181289 14 1 0 0.810089 1.277155 -1.301551 15 1 0 1.861466 0.014621 1.265693 16 1 0 -1.861466 0.014622 -1.265693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500869 0.000000 3 H 1.083413 2.152409 0.000000 4 H 1.083283 2.145246 1.756358 0.000000 5 C 2.470090 1.318582 3.344253 2.702099 0.000000 6 H 3.456788 2.098175 4.243193 3.767417 1.074376 7 H 2.719419 2.092727 3.717917 2.556283 1.070698 8 C 3.194673 2.905802 4.143635 3.596193 2.569214 9 C 2.518771 2.885844 3.445876 2.771499 2.905802 10 H 4.078094 3.663393 5.088619 4.301566 2.964308 11 H 3.318575 2.736172 4.114165 3.977107 2.598290 12 C 1.598852 2.518771 2.199165 2.193291 3.194673 13 H 2.199165 3.445876 2.513227 2.483997 4.143635 14 H 2.193291 2.771499 2.483997 3.066124 3.596193 15 H 3.078315 3.625579 4.017010 2.955077 3.472271 16 H 2.206663 1.075789 2.441282 3.047971 2.075818 6 7 8 9 10 6 H 0.000000 7 H 1.817500 0.000000 8 C 2.964308 2.598290 0.000000 9 C 3.663393 2.736172 1.318582 0.000000 10 H 3.143332 2.761970 1.074376 2.098175 0.000000 11 H 2.761970 3.027635 1.070698 2.092727 1.817500 12 C 4.078094 3.318575 2.470090 1.500869 3.456788 13 H 5.088619 4.114165 3.344253 2.152409 4.243193 14 H 4.301566 3.977107 2.702099 2.145246 3.767417 15 H 4.275695 2.968566 2.075818 1.075789 2.426958 16 H 2.426958 3.041712 3.472271 3.625579 4.275695 11 12 13 14 15 11 H 0.000000 12 C 2.719419 0.000000 13 H 3.717917 1.083413 0.000000 14 H 2.556283 1.083283 1.756358 0.000000 15 H 3.041712 2.206663 2.441282 3.047971 0.000000 16 H 2.968566 3.078315 4.017010 2.955077 4.502015 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): 4.5762315 3.8100587 2.3808454 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4025219514 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.668865004 A.U. after 10 cycles Convg = 0.9557D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.42D+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= 6.95D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 7.78D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-12 3.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-14 2.14D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.31 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 0.004239028 -0.001200235 -0.000270576 2 6 -0.002013217 0.000435727 -0.000525647 3 1 0.000234063 -0.000068384 0.000181221 4 1 0.000275547 -0.000253861 -0.000018956 5 6 -0.019754147 0.000483343 0.003097461 6 1 -0.002993655 0.000511489 0.000668308 7 1 -0.001027335 -0.000320542 -0.000109258 8 6 0.019754148 0.000483336 -0.003097461 9 6 0.002013217 0.000435726 0.000525647 10 1 0.002993655 0.000511488 -0.000668309 11 1 0.001027335 -0.000320543 0.000109257 12 6 -0.004239029 -0.001200234 0.000270576 13 1 -0.000234063 -0.000068384 -0.000181221 14 1 -0.000275547 -0.000253861 0.000018956 15 1 0.000539259 0.000412468 -0.000164141 16 1 -0.000539259 0.000412469 0.000164141 ------------------------------------------------------------------- Cartesian Forces: Max 0.019754148 RMS 0.004260369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 3.45580 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763398 1.223699 0.220281 2 6 0 -1.417349 -0.029398 -0.289150 3 1 0 -1.240228 2.111634 -0.177679 4 1 0 -0.805931 1.272358 1.301751 5 6 0 -1.276263 -1.195123 0.309242 6 1 0 -1.616594 -2.111486 -0.136504 7 1 0 -0.828535 -1.284360 1.277912 8 6 0 1.276263 -1.195123 -0.309242 9 6 0 1.417349 -0.029399 0.289150 10 1 0 1.616593 -2.111487 0.136504 11 1 0 0.828535 -1.284360 -1.277912 12 6 0 0.763399 1.223698 -0.220281 13 1 0 1.240229 2.111634 0.177679 14 1 0 0.805932 1.272357 -1.301751 15 1 0 1.870998 0.021654 1.263304 16 1 0 -1.870998 0.021655 -1.263304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502472 0.000000 3 H 1.083590 2.151236 0.000000 4 H 1.083400 2.144613 1.755480 0.000000 5 C 2.474195 1.317912 3.342609 2.700879 0.000000 6 H 3.461025 2.097163 4.240058 3.765123 1.074354 7 H 2.722716 2.092203 3.717662 2.556929 1.070862 8 C 3.208007 2.935108 4.157485 3.608226 2.626387 9 C 2.516079 2.893085 3.444512 2.768195 2.935108 10 H 4.098151 3.704197 5.108316 4.321670 3.039437 11 H 3.327039 2.756188 4.125902 3.982831 2.637649 12 C 1.589089 2.516079 2.191978 2.186720 3.208007 13 H 2.191978 3.444512 2.505782 2.480866 4.157485 14 H 2.186720 2.768195 2.480866 3.062079 3.608226 15 H 3.077801 3.636750 4.015493 2.954943 3.506570 16 H 2.207422 1.075816 2.438128 3.046003 2.075370 6 7 8 9 10 6 H 0.000000 7 H 1.818171 0.000000 8 C 3.039437 2.637649 0.000000 9 C 3.704197 2.756188 1.317912 0.000000 10 H 3.244692 2.822340 1.074354 2.097163 0.000000 11 H 2.822340 3.046000 1.070862 2.092203 1.818171 12 C 4.098151 3.327039 2.474195 1.502472 3.461025 13 H 5.108316 4.125902 3.342609 2.151236 4.240058 14 H 4.321670 3.982831 2.700879 2.144613 3.765123 15 H 4.321232 2.998894 2.075370 1.075816 2.425838 16 H 2.425838 3.041411 3.506570 3.636750 4.321232 11 12 13 14 15 11 H 0.000000 12 C 2.722716 0.000000 13 H 3.717662 1.083590 0.000000 14 H 2.556929 1.083400 1.755480 0.000000 15 H 3.041411 2.207422 2.438128 3.046003 0.000000 16 H 2.998894 3.077801 4.015493 2.954944 4.515118 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): 4.5841679 3.7463038 2.3587098 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9228701069 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.671716407 A.U. after 10 cycles Convg = 0.8825D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-01 1.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-03 2.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.88D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-07 1.15D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.68D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-12 3.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-14 1.94D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.20 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 0.002511664 -0.001348509 0.000214660 2 6 -0.002641827 0.000473707 -0.000284627 3 1 0.000139772 -0.000060715 0.000212907 4 1 0.000204065 -0.000267664 0.000023660 5 6 -0.017446255 0.000591454 0.002408152 6 1 -0.002600366 0.000526820 0.000548493 7 1 -0.001045068 -0.000294227 -0.000057264 8 6 0.017446256 0.000591448 -0.002408152 9 6 0.002641827 0.000473706 0.000284627 10 1 0.002600366 0.000526819 -0.000548493 11 1 0.001045068 -0.000294228 0.000057264 12 6 -0.002511665 -0.001348509 -0.000214659 13 1 -0.000139772 -0.000060715 -0.000212907 14 1 -0.000204065 -0.000267664 -0.000023660 15 1 0.000483884 0.000379139 -0.000133705 16 1 -0.000483884 0.000379139 0.000133705 ------------------------------------------------------------------- Cartesian Forces: Max 0.017446256 RMS 0.003736526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 3.77000 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759866 1.221291 0.220922 2 6 0 -1.422260 -0.028355 -0.289531 3 1 0 -1.237869 2.110569 -0.173035 4 1 0 -0.802194 1.266724 1.302634 5 6 0 -1.304674 -1.193988 0.313042 6 1 0 -1.667449 -2.103956 -0.127959 7 1 0 -0.849207 -1.289797 1.277685 8 6 0 1.304674 -1.193988 -0.313042 9 6 0 1.422260 -0.028355 0.289531 10 1 0 1.667448 -2.103956 0.127959 11 1 0 0.849207 -1.289798 -1.277685 12 6 0 0.759866 1.221291 -0.220922 13 1 0 1.237870 2.110569 0.173035 14 1 0 0.802194 1.266724 -1.302634 15 1 0 1.880654 0.028991 1.261148 16 1 0 -1.880654 0.028991 -1.261148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503643 0.000000 3 H 1.083746 2.150015 0.000000 4 H 1.083492 2.143991 1.754847 0.000000 5 C 2.477675 1.317430 3.340783 2.699423 0.000000 6 H 3.464490 2.096269 4.236601 3.762545 1.074304 7 H 2.725857 2.091840 3.717276 2.557076 1.071058 8 C 3.221958 2.965707 4.171837 3.620001 2.683408 9 C 2.515550 2.902861 3.444597 2.766189 2.965707 10 H 4.117981 3.745493 5.127737 4.340562 3.113810 11 H 3.337739 2.779793 4.139883 3.990110 2.679328 12 C 1.582659 2.515550 2.187248 2.182503 3.221958 13 H 2.187248 3.444597 2.499809 2.479904 4.171837 14 H 2.182503 2.766189 2.479904 3.059654 3.620001 15 H 3.078310 3.649265 4.014354 2.954890 3.541313 16 H 2.207777 1.075850 2.435185 3.044345 2.074971 6 7 8 9 10 6 H 0.000000 7 H 1.818848 0.000000 8 C 3.113810 2.679328 0.000000 9 C 3.745493 2.779793 1.317430 0.000000 10 H 3.344703 2.884143 1.074304 2.096269 0.000000 11 H 2.884143 3.068310 1.071058 2.091840 1.818848 12 C 4.117981 3.337740 2.477675 1.503643 3.464490 13 H 5.127737 4.139883 3.340783 2.150015 4.236601 14 H 4.340562 3.990110 2.699423 2.143991 3.762545 15 H 4.366705 3.031768 2.074971 1.075850 2.424673 16 H 2.424673 3.041178 3.541313 3.649265 4.366705 11 12 13 14 15 11 H 0.000000 12 C 2.725857 0.000000 13 H 3.717276 1.083746 0.000000 14 H 2.557076 1.083492 1.754847 0.000000 15 H 3.041178 2.207777 2.435185 3.044345 0.000000 16 H 3.031768 3.078310 4.014354 2.954890 4.528732 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): 4.5942223 3.6788220 2.3352294 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3993750211 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.674227289 A.U. after 10 cycles Convg = 0.8190D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.41D+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= 6.77D-01 1.81D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-09 7.49D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 3.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-14 1.84D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001603712 -0.001429559 0.000502879 2 6 -0.003011807 0.000500259 -0.000108927 3 1 0.000098686 -0.000052997 0.000235218 4 1 0.000172478 -0.000273007 0.000047814 5 6 -0.015369600 0.000660613 0.001839217 6 1 -0.002223541 0.000506031 0.000432415 7 1 -0.001021262 -0.000258448 -0.000024394 8 6 0.015369601 0.000660607 -0.001839217 9 6 0.003011807 0.000500258 0.000108927 10 1 0.002223541 0.000506030 -0.000432415 11 1 0.001021262 -0.000258448 0.000024394 12 6 -0.001603712 -0.001429559 -0.000502878 13 1 -0.000098686 -0.000052997 -0.000235218 14 1 -0.000172478 -0.000273007 -0.000047814 15 1 0.000429046 0.000347111 -0.000106377 16 1 -0.000429046 0.000347112 0.000106377 ------------------------------------------------------------------- Cartesian Forces: Max 0.015369601 RMS 0.003299199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.08427 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757178 1.218440 0.222109 2 6 0 -1.428307 -0.027126 -0.289681 3 1 0 -1.235809 2.109548 -0.167325 4 1 0 -0.798375 1.260262 1.304090 5 6 0 -1.333025 -1.192614 0.316348 6 1 0 -1.716788 -2.095813 -0.120633 7 1 0 -0.871906 -1.295162 1.277850 8 6 0 1.333025 -1.192614 -0.316348 9 6 0 1.428307 -0.027126 0.289681 10 1 0 1.716788 -2.095814 0.120633 11 1 0 0.871906 -1.295162 -1.277850 12 6 0 0.757178 1.218440 -0.222109 13 1 0 1.235809 2.109547 0.167325 14 1 0 0.798376 1.260262 -1.304090 15 1 0 1.890272 0.036640 1.259251 16 1 0 -1.890272 0.036641 -1.259251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504586 0.000000 3 H 1.083891 2.148814 0.000000 4 H 1.083572 2.143429 1.754336 0.000000 5 C 2.480658 1.317085 3.338812 2.697792 0.000000 6 H 3.467362 2.095535 4.233035 3.759861 1.074242 7 H 2.728727 2.091567 3.716585 2.556616 1.071276 8 C 3.236057 2.997337 4.186333 3.631155 2.740096 9 C 2.516415 2.914774 3.445540 2.764870 2.997337 10 H 4.137038 3.786747 5.146437 4.357735 3.186759 11 H 3.349924 2.806310 4.155452 3.998305 2.722812 12 C 1.578164 2.516415 2.183820 2.179627 3.236057 13 H 2.183820 3.445540 2.494170 2.480207 4.186333 14 H 2.179627 2.764870 2.480207 3.058139 3.631155 15 H 3.079173 3.662817 4.013035 2.954333 3.576280 16 H 2.207936 1.075892 2.432605 3.043058 2.074634 6 7 8 9 10 6 H 0.000000 7 H 1.819512 0.000000 8 C 3.186759 2.722812 0.000000 9 C 3.786747 2.806310 1.317085 0.000000 10 H 3.442042 2.946444 1.074242 2.095535 0.000000 11 H 2.946444 3.093944 1.071276 2.091567 1.819512 12 C 4.137038 3.349924 2.480658 1.504586 3.467362 13 H 5.146437 4.155452 3.338812 2.148814 4.233035 14 H 4.357735 3.998305 2.697792 2.143429 3.759861 15 H 4.411612 3.066541 2.074634 1.075892 2.423614 16 H 2.423614 3.040995 3.576280 3.662817 4.411612 11 12 13 14 15 11 H 0.000000 12 C 2.728727 0.000000 13 H 3.716585 1.083891 0.000000 14 H 2.556616 1.083572 1.754336 0.000000 15 H 3.040995 2.207936 2.432605 3.043058 0.000000 16 H 3.066541 3.079173 4.013035 2.954333 4.542617 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): 4.6063132 3.6096546 2.3110586 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8548199121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.676441064 A.U. after 10 cycles Convg = 0.7651D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+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= 6.67D-01 1.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 7.23D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 1.86D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001128611 -0.001468007 0.000691381 2 6 -0.003138154 0.000521026 0.000013993 3 1 0.000083144 -0.000046879 0.000252498 4 1 0.000162646 -0.000274860 0.000062437 5 6 -0.013512345 0.000703694 0.001378421 6 1 -0.001888620 0.000468651 0.000329572 7 1 -0.000973040 -0.000222230 -0.000004741 8 6 0.013512345 0.000703690 -0.001378421 9 6 0.003138154 0.000521025 -0.000013994 10 1 0.001888620 0.000468651 -0.000329572 11 1 0.000973039 -0.000222230 0.000004741 12 6 -0.001128612 -0.001468006 -0.000691380 13 1 -0.000083144 -0.000046879 -0.000252498 14 1 -0.000162647 -0.000274860 -0.000062437 15 1 0.000373050 0.000318608 -0.000083573 16 1 -0.000373050 0.000318608 0.000083573 ------------------------------------------------------------------- Cartesian Forces: Max 0.013512345 RMS 0.002917783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 4.39858 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754927 1.215159 0.223817 2 6 0 -1.435225 -0.025700 -0.289632 3 1 0 -1.233760 2.108570 -0.160441 4 1 0 -0.794129 1.252910 1.306094 5 6 0 -1.361270 -1.191013 0.319172 6 1 0 -1.764424 -2.087214 -0.114588 7 1 0 -0.896304 -1.300387 1.278322 8 6 0 1.361270 -1.191014 -0.319172 9 6 0 1.435225 -0.025700 0.289632 10 1 0 1.764424 -2.087215 0.114588 11 1 0 0.896303 -1.300387 -1.278322 12 6 0 0.754927 1.215158 -0.223817 13 1 0 1.233760 2.108570 0.160441 14 1 0 0.794129 1.252910 -1.306094 15 1 0 1.899639 0.044637 1.257627 16 1 0 -1.899639 0.044638 -1.257627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505378 0.000000 3 H 1.084029 2.147647 0.000000 4 H 1.083645 2.142939 1.753897 0.000000 5 C 2.483225 1.316840 3.336696 2.696002 0.000000 6 H 3.469765 2.094959 4.229458 3.757158 1.074177 7 H 2.731288 2.091349 3.715495 2.555491 1.071505 8 C 3.250045 3.029722 4.200789 3.641428 2.796374 9 C 2.518100 2.928316 3.446905 2.763704 3.029722 10 H 4.155084 3.827661 5.164238 4.372906 3.258066 11 H 3.363176 2.835200 4.172267 4.007005 2.767776 12 C 1.574813 2.518100 2.181073 2.177527 3.250045 13 H 2.181073 3.446905 2.488297 2.481332 4.200789 14 H 2.177527 2.763704 2.481332 3.057137 3.641428 15 H 3.079871 3.676993 4.011101 2.952737 3.611241 16 H 2.207977 1.075938 2.430439 3.042161 2.074361 6 7 8 9 10 6 H 0.000000 7 H 1.820145 0.000000 8 C 3.258066 2.767776 0.000000 9 C 3.827661 2.835200 1.316840 0.000000 10 H 3.536282 3.008794 1.074177 2.094959 0.000000 11 H 3.008794 3.122477 1.071505 2.091349 1.820145 12 C 4.155085 3.363176 2.483225 1.505378 3.469765 13 H 5.164238 4.172267 3.336696 2.147647 4.229458 14 H 4.372906 4.007005 2.696002 2.142939 3.757158 15 H 4.455685 3.102711 2.074361 1.075938 2.422729 16 H 2.422729 3.040857 3.611241 3.676993 4.455685 11 12 13 14 15 11 H 0.000000 12 C 2.731288 0.000000 13 H 3.715495 1.084029 0.000000 14 H 2.555491 1.083645 1.753897 0.000000 15 H 3.040857 2.207977 2.430439 3.042161 0.000000 16 H 3.102711 3.079871 4.011101 2.952737 4.556427 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): 4.6203718 3.5401921 2.2866728 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3052125261 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.678392556 A.U. after 10 cycles Convg = 0.7204D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+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= 6.58D-01 1.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-03 2.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-07 9.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 6.91D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.86D-08. Inverted reduced A of dimension 313 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 0.000866985 -0.001469647 0.000831809 2 6 -0.003075744 0.000532072 0.000098757 3 1 0.000076440 -0.000042891 0.000267544 4 1 0.000162651 -0.000275389 0.000071968 5 6 -0.011858643 0.000726211 0.001009015 6 1 -0.001600499 0.000426457 0.000242479 7 1 -0.000912922 -0.000189457 0.000006738 8 6 0.011858644 0.000726206 -0.001009015 9 6 0.003075744 0.000532071 -0.000098757 10 1 0.001600499 0.000426457 -0.000242479 11 1 0.000912921 -0.000189457 -0.000006738 12 6 -0.000866986 -0.001469647 -0.000831808 13 1 -0.000076440 -0.000042891 -0.000267544 14 1 -0.000162651 -0.000275389 -0.000071968 15 1 0.000315301 0.000292648 -0.000064560 16 1 -0.000315300 0.000292648 0.000064560 ------------------------------------------------------------------- Cartesian Forces: Max 0.011858644 RMS 0.002578574 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 4.71290 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.752886 1.211467 0.226073 2 6 0 -1.442744 -0.024073 -0.289405 3 1 0 -1.231634 2.107625 -0.152229 4 1 0 -0.789219 1.244578 1.308670 5 6 0 -1.389385 -1.189199 0.321534 6 1 0 -1.810361 -2.078246 -0.109852 7 1 0 -0.922203 -1.305462 1.279055 8 6 0 1.389384 -1.189199 -0.321534 9 6 0 1.442744 -0.024073 0.289405 10 1 0 1.810361 -2.078246 0.109852 11 1 0 0.922203 -1.305462 -1.279055 12 6 0 0.752887 1.211467 -0.226073 13 1 0 1.231635 2.107624 0.152229 14 1 0 0.789220 1.244578 -1.308670 15 1 0 1.908488 0.052995 1.256304 16 1 0 -1.908488 0.052996 -1.256304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506048 0.000000 3 H 1.084163 2.146513 0.000000 4 H 1.083712 2.142525 1.753512 0.000000 5 C 2.485446 1.316667 3.334424 2.694050 0.000000 6 H 3.471788 2.094519 4.225900 3.754476 1.074113 7 H 2.733564 2.091169 3.713958 2.553677 1.071738 8 C 3.263801 3.062597 4.215145 3.650637 2.852208 9 C 2.520192 2.942969 3.448402 2.762252 3.062598 10 H 4.172045 3.868039 5.181114 4.385903 3.327700 11 H 3.377317 2.866067 4.190217 4.015967 2.814043 12 C 1.572193 2.520192 2.178733 2.175919 3.263801 13 H 2.178733 3.448402 2.482013 2.483155 4.215145 14 H 2.175919 2.762252 2.483155 3.056458 3.650637 15 H 3.079991 3.691330 4.008221 2.949616 3.645930 16 H 2.207921 1.075988 2.428706 3.041664 2.074148 6 7 8 9 10 6 H 0.000000 7 H 1.820737 0.000000 8 C 3.327700 2.814043 0.000000 9 C 3.868039 2.866067 1.316667 0.000000 10 H 3.627382 3.071016 1.074113 2.094519 0.000000 11 H 3.071016 3.153691 1.071738 2.091169 1.820737 12 C 4.172045 3.377317 2.485446 1.506048 3.471788 13 H 5.181114 4.190217 3.334424 2.146513 4.225900 14 H 4.385903 4.015967 2.694050 2.142525 3.754476 15 H 4.498712 3.139863 2.074148 1.075988 2.422018 16 H 2.422018 3.040759 3.645930 3.691330 4.498712 11 12 13 14 15 11 H 0.000000 12 C 2.733564 0.000000 13 H 3.713958 1.084163 0.000000 14 H 2.553677 1.083712 1.753512 0.000000 15 H 3.040759 2.207921 2.428706 3.041664 0.000000 16 H 3.139863 3.079991 4.008221 2.949616 4.569738 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): 4.6362892 3.4713748 2.2624078 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7610232424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680111756 A.U. after 10 cycles Convg = 0.6666D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+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= 6.49D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-07 8.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 6.55D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.85D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.19 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 0.000712957 -0.001438129 0.000944003 2 6 -0.002884978 0.000530223 0.000157891 3 1 0.000071714 -0.000040910 0.000280881 4 1 0.000166279 -0.000274754 0.000077832 5 6 -0.010391850 0.000731912 0.000715462 6 1 -0.001355465 0.000384717 0.000170244 7 1 -0.000848912 -0.000160975 0.000013387 8 6 0.010391851 0.000731909 -0.000715462 9 6 0.002884979 0.000530222 -0.000157891 10 1 0.001355465 0.000384717 -0.000170245 11 1 0.000848912 -0.000160976 -0.000013387 12 6 -0.000712958 -0.001438129 -0.000944003 13 1 -0.000071714 -0.000040910 -0.000280881 14 1 -0.000166279 -0.000274754 -0.000077832 15 1 0.000256653 0.000267918 -0.000048478 16 1 -0.000256653 0.000267919 0.000048479 ------------------------------------------------------------------- Cartesian Forces: Max 0.010391851 RMS 0.002275146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.02723 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750921 1.207399 0.228923 2 6 0 -1.450614 -0.022252 -0.289015 3 1 0 -1.229438 2.106697 -0.142529 4 1 0 -0.783481 1.235182 1.311852 5 6 0 -1.417353 -1.187181 0.323456 6 1 0 -1.854659 -2.068960 -0.106445 7 1 0 -0.949506 -1.310398 1.280042 8 6 0 1.417353 -1.187181 -0.323456 9 6 0 1.450614 -0.022252 0.289015 10 1 0 1.854659 -2.068961 0.106445 11 1 0 0.949506 -1.310399 -1.280042 12 6 0 0.750921 1.207399 -0.228923 13 1 0 1.229438 2.106697 0.142529 14 1 0 0.783481 1.235181 -1.311852 15 1 0 1.916523 0.061701 1.255319 16 1 0 -1.916523 0.061701 -1.255319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506609 0.000000 3 H 1.084293 2.145414 0.000000 4 H 1.083775 2.142191 1.753180 0.000000 5 C 2.487384 1.316543 3.331979 2.691944 0.000000 6 H 3.473505 2.094183 4.222360 3.751846 1.074052 7 H 2.735615 2.091021 3.711955 2.551187 1.071971 8 C 3.277277 3.095719 4.229405 3.658653 2.907585 9 C 2.522381 2.958250 3.449831 2.760166 3.095719 10 H 4.187909 3.907715 5.197091 4.396606 3.395687 11 H 3.392304 2.898626 4.209308 4.025064 2.861540 12 C 1.570080 2.522381 2.176700 2.174661 3.277277 13 H 2.176700 3.449831 2.475344 2.485699 4.229405 14 H 2.174661 2.760166 2.485699 3.056010 3.658653 15 H 3.079184 3.705351 4.004130 2.944534 3.680055 16 H 2.207765 1.076041 2.427426 3.041581 2.073983 6 7 8 9 10 6 H 0.000000 7 H 1.821281 0.000000 8 C 3.395687 2.861539 0.000000 9 C 3.907715 2.898626 1.316543 0.000000 10 H 3.715422 3.133063 1.074052 2.094183 0.000000 11 H 3.133063 3.187519 1.071971 2.091021 1.821281 12 C 4.187909 3.392304 2.487384 1.506609 3.473505 13 H 5.197091 4.209308 3.331979 2.145414 4.222360 14 H 4.396606 4.025064 2.691944 2.142191 3.751846 15 H 4.540478 3.177639 2.073983 1.076041 2.421458 16 H 2.421458 3.040697 3.680055 3.705351 4.540478 11 12 13 14 15 11 H 0.000000 12 C 2.735615 0.000000 13 H 3.711955 1.084293 0.000000 14 H 2.551187 1.083775 1.753180 0.000000 15 H 3.040697 2.207765 2.427426 3.041581 0.000000 16 H 3.177639 3.079184 4.004130 2.944534 4.582090 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): 4.6539193 3.4038573 2.2385055 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2291396450 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681625290 A.U. after 10 cycles Convg = 0.6463D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+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= 6.41D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-03 2.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-05 1.33D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 6.16D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.82D-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 0.000617008 -0.001379673 0.001032279 2 6 -0.002617560 0.000514986 0.000200349 3 1 0.000067216 -0.000040747 0.000291668 4 1 0.000170331 -0.000272341 0.000080099 5 6 -0.009094865 0.000725025 0.000484832 6 1 -0.001147696 0.000345431 0.000111129 7 1 -0.000785470 -0.000136300 0.000017008 8 6 0.009094865 0.000725022 -0.000484832 9 6 0.002617560 0.000514985 -0.000200349 10 1 0.001147696 0.000345431 -0.000111129 11 1 0.000785470 -0.000136300 -0.000017008 12 6 -0.000617008 -0.001379673 -0.001032279 13 1 -0.000067216 -0.000040747 -0.000291668 14 1 -0.000170331 -0.000272341 -0.000080099 15 1 0.000198944 0.000243622 -0.000035026 16 1 -0.000198944 0.000243622 0.000035026 ------------------------------------------------------------------- Cartesian Forces: Max 0.009094865 RMS 0.002003848 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.34157 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748941 1.202990 0.232403 2 6 0 -1.458614 -0.020250 -0.288466 3 1 0 -1.227200 2.105770 -0.131218 4 1 0 -0.776801 1.224665 1.315664 5 6 0 -1.445160 -1.184969 0.324966 6 1 0 -1.897383 -2.059393 -0.104380 7 1 0 -0.978166 -1.315202 1.281295 8 6 0 1.445159 -1.184969 -0.324966 9 6 0 1.458614 -0.020250 0.288466 10 1 0 1.897382 -2.059394 0.104380 11 1 0 0.978166 -1.315203 -1.281295 12 6 0 0.748941 1.202989 -0.232403 13 1 0 1.227201 2.105769 0.131218 14 1 0 0.776801 1.224664 -1.315664 15 1 0 1.923459 0.070710 1.254710 16 1 0 -1.923459 0.070711 -1.254710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507068 0.000000 3 H 1.084419 2.144350 0.000000 4 H 1.083836 2.141941 1.752905 0.000000 5 C 2.489103 1.316453 3.329350 2.689707 0.000000 6 H 3.474980 2.093923 4.218821 3.749302 1.073993 7 H 2.737519 2.090904 3.709483 2.548069 1.072199 8 C 3.290453 3.128866 4.243584 3.665393 2.962491 9 C 2.524432 2.973729 3.451042 2.757177 3.128866 10 H 4.202685 3.946536 5.212208 4.404941 3.462060 11 H 3.408148 2.932663 4.229583 4.034232 2.910248 12 C 1.568342 2.524432 2.174945 2.173677 3.290453 13 H 2.174945 3.451042 2.468392 2.489032 4.243584 14 H 2.173677 2.757177 2.489032 3.055743 3.665393 15 H 3.077156 3.718613 3.998615 2.937129 3.713320 16 H 2.207500 1.076096 2.426618 3.041917 2.073856 6 7 8 9 10 6 H 0.000000 7 H 1.821777 0.000000 8 C 3.462060 2.910248 0.000000 9 C 3.946536 2.932663 1.316453 0.000000 10 H 3.800502 3.194954 1.073993 2.093923 0.000000 11 H 3.194954 3.223989 1.072199 2.090904 1.821777 12 C 4.202685 3.408148 2.489103 1.507068 3.474980 13 H 5.212208 4.229583 3.329350 2.144350 4.218821 14 H 4.404941 4.034232 2.689707 2.141941 3.749302 15 H 4.580753 3.215726 2.073856 1.076096 2.421009 16 H 2.421009 3.040667 3.713320 3.718613 4.580753 11 12 13 14 15 11 H 0.000000 12 C 2.737519 0.000000 13 H 3.709483 1.084419 0.000000 14 H 2.548069 1.083836 1.752905 0.000000 15 H 3.040667 2.207500 2.426618 3.041917 0.000000 16 H 3.215726 3.077156 3.998615 2.937129 4.593035 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): 4.6731059 3.3381045 2.2151463 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7143214073 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682957069 A.U. after 10 cycles Convg = 0.6122D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+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= 6.33D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 5.75D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 1.79D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 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 0.000553904 -0.001301843 0.001094955 2 6 -0.002313708 0.000487487 0.000231455 3 1 0.000063036 -0.000042278 0.000298636 4 1 0.000172917 -0.000267473 0.000078466 5 6 -0.007950680 0.000709888 0.000306844 6 1 -0.000971674 0.000309354 0.000063664 7 1 -0.000724611 -0.000114557 0.000018337 8 6 0.007950681 0.000709885 -0.000306844 9 6 0.002313708 0.000487486 -0.000231455 10 1 0.000971674 0.000309354 -0.000063664 11 1 0.000724611 -0.000114557 -0.000018337 12 6 -0.000553904 -0.001301842 -0.001094955 13 1 -0.000063036 -0.000042278 -0.000298636 14 1 -0.000172917 -0.000267473 -0.000078466 15 1 0.000144407 0.000219424 -0.000024373 16 1 -0.000144407 0.000219424 0.000024373 ------------------------------------------------------------------- Cartesian Forces: Max 0.007950681 RMS 0.001761994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.65590 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746885 1.198277 0.236531 2 6 0 -1.466558 -0.018089 -0.287758 3 1 0 -1.224950 2.104819 -0.118243 4 1 0 -0.769119 1.213013 1.320096 5 6 0 -1.472789 -1.182569 0.326097 6 1 0 -1.938595 -2.049571 -0.103640 7 1 0 -1.008153 -1.319865 1.282834 8 6 0 1.472788 -1.182569 -0.326097 9 6 0 1.466558 -0.018089 0.287758 10 1 0 1.938594 -2.049572 0.103639 11 1 0 1.008152 -1.319865 -1.282834 12 6 0 0.746885 1.198277 -0.236531 13 1 0 1.224950 2.104818 0.118243 14 1 0 0.769120 1.213012 -1.320096 15 1 0 1.929054 0.079957 1.254503 16 1 0 -1.929054 0.079957 -1.254503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507433 0.000000 3 H 1.084541 2.143326 0.000000 4 H 1.083894 2.141781 1.752690 0.000000 5 C 2.490659 1.316385 3.326526 2.687377 0.000000 6 H 3.476263 2.093714 4.215265 3.746885 1.073938 7 H 2.739352 2.090818 3.706546 2.544405 1.072420 8 C 3.303320 3.161841 4.257689 3.670819 3.016916 9 C 2.526163 2.989045 3.451926 2.753105 3.161841 10 H 4.216394 3.984367 5.226491 4.410888 3.526856 11 H 3.424860 2.967994 4.251056 4.043441 2.960165 12 C 1.566887 2.526163 2.173464 2.172918 3.303320 13 H 2.173464 3.451926 2.461288 2.493207 4.257689 14 H 2.172918 2.753105 2.493207 3.055617 3.670819 15 H 3.073688 3.730732 3.991521 2.927158 3.745456 16 H 2.207112 1.076155 2.426296 3.042667 2.073751 6 7 8 9 10 6 H 0.000000 7 H 1.822225 0.000000 8 C 3.526856 2.960165 0.000000 9 C 3.984367 2.967994 1.316385 0.000000 10 H 3.882726 3.256730 1.073938 2.093714 0.000000 11 H 3.256730 3.263149 1.072420 2.090818 1.822225 12 C 4.216394 3.424860 2.490659 1.507433 3.476263 13 H 5.226491 4.251056 3.326526 2.143326 4.215265 14 H 4.410888 4.043441 2.687377 2.141781 3.746885 15 H 4.619323 3.253842 2.073751 1.076155 2.420634 16 H 2.420634 3.040665 3.745456 3.730732 4.619323 11 12 13 14 15 11 H 0.000000 12 C 2.739352 0.000000 13 H 3.706546 1.084541 0.000000 14 H 2.544405 1.083894 1.752690 0.000000 15 H 3.040665 2.207112 2.426296 3.042667 0.000000 16 H 3.253842 3.073688 3.991521 2.927158 4.602185 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): 4.6937094 3.2744348 2.1924630 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2199251451 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.684128542 A.U. after 10 cycles Convg = 0.5585D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+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= 6.25D-01 1.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-07 8.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-10 5.32D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.73D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.35 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 0.000508907 -0.001211694 0.001128764 2 6 -0.002003291 0.000449380 0.000253744 3 1 0.000059621 -0.000045332 0.000300570 4 1 0.000172775 -0.000259628 0.000072761 5 6 -0.006942945 0.000690117 0.000173433 6 1 -0.000822683 0.000276808 0.000026841 7 1 -0.000666858 -0.000094915 0.000017569 8 6 0.006942946 0.000690114 -0.000173433 9 6 0.002003291 0.000449379 -0.000253745 10 1 0.000822683 0.000276808 -0.000026841 11 1 0.000666858 -0.000094915 -0.000017569 12 6 -0.000508908 -0.001211694 -0.001128764 13 1 -0.000059621 -0.000045332 -0.000300571 14 1 -0.000172775 -0.000259628 -0.000072761 15 1 0.000095192 0.000195266 -0.000016844 16 1 -0.000095192 0.000195266 0.000016844 ------------------------------------------------------------------- Cartesian Forces: Max 0.006942946 RMS 0.001547118 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.97023 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744713 1.193296 0.241287 2 6 0 -1.474303 -0.015799 -0.286894 3 1 0 -1.222697 2.103811 -0.103642 4 1 0 -0.760443 1.200263 1.325099 5 6 0 -1.500224 -1.179979 0.326893 6 1 0 -1.978373 -2.039511 -0.104164 7 1 0 -1.039418 -1.324354 1.284678 8 6 0 1.500224 -1.179980 -0.326893 9 6 0 1.474303 -0.015799 0.286894 10 1 0 1.978372 -2.039512 0.104164 11 1 0 1.039417 -1.324355 -1.284678 12 6 0 0.744714 1.193296 -0.241287 13 1 0 1.222698 2.103811 0.103642 14 1 0 0.760444 1.200263 -1.325099 15 1 0 1.933147 0.089349 1.254701 16 1 0 -1.933147 0.089350 -1.254701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507709 0.000000 3 H 1.084658 2.142343 0.000000 4 H 1.083948 2.141710 1.752535 0.000000 5 C 2.492099 1.316329 3.323501 2.685003 0.000000 6 H 3.477398 2.093535 4.211671 3.744634 1.073887 7 H 2.741182 2.090761 3.703153 2.540306 1.072631 8 C 3.315872 3.194483 4.271700 3.674949 3.070850 9 C 2.527454 3.003915 3.452401 2.747866 3.194483 10 H 4.229072 4.021107 5.239958 4.414514 3.590130 11 H 3.442420 3.004443 4.273679 4.052669 3.011276 12 C 1.565653 2.527454 2.172255 2.172351 3.315872 13 H 2.172255 3.452401 2.454164 2.498240 4.271700 14 H 2.172351 2.747866 2.498240 3.055592 3.674949 15 H 3.068655 3.741428 3.982776 2.914535 3.776249 16 H 2.206593 1.076218 2.426465 3.043802 2.073658 6 7 8 9 10 6 H 0.000000 7 H 1.822626 0.000000 8 C 3.590130 3.011276 0.000000 9 C 4.021107 3.004443 1.316329 0.000000 10 H 3.962225 3.318452 1.073887 2.093535 0.000000 11 H 3.318452 3.305018 1.072631 2.090761 1.822626 12 C 4.229072 3.442420 2.492099 1.507709 3.477398 13 H 5.239958 4.273679 3.323501 2.142343 4.211671 14 H 4.414514 4.052669 2.685003 2.141710 3.744634 15 H 4.656023 3.291747 2.073658 1.076218 2.420296 16 H 2.420296 3.040684 3.776249 3.741428 4.656023 11 12 13 14 15 11 H 0.000000 12 C 2.741182 0.000000 13 H 3.703153 1.084658 0.000000 14 H 2.540306 1.083948 1.752535 0.000000 15 H 3.040684 2.206593 2.426465 3.043802 0.000000 16 H 3.291747 3.068655 3.982776 2.914535 4.609265 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.7156238 3.2130315 2.1705408 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7480860990 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.685158692 A.U. after 10 cycles Convg = 0.4772D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+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= 6.18D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-07 8.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 4.90D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.93D-15 1.67D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.42 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 0.000472446 -0.001114903 0.001130904 2 6 -0.001707427 0.000402384 0.000268099 3 1 0.000057244 -0.000049574 0.000296521 4 1 0.000169062 -0.000248467 0.000063207 5 6 -0.006056174 0.000668205 0.000078136 6 1 -0.000696700 0.000247881 -0.000000107 7 1 -0.000611945 -0.000076750 0.000014797 8 6 0.006056174 0.000668203 -0.000078136 9 6 0.001707427 0.000402383 -0.000268099 10 1 0.000696700 0.000247881 0.000000107 11 1 0.000611945 -0.000076750 -0.000014797 12 6 -0.000472447 -0.001114902 -0.001130903 13 1 -0.000057244 -0.000049574 -0.000296521 14 1 -0.000169062 -0.000248467 -0.000063207 15 1 0.000053026 0.000171226 -0.000012609 16 1 -0.000053026 0.000171226 0.000012609 ------------------------------------------------------------------- Cartesian Forces: Max 0.006056174 RMS 0.001356647 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 6.28457 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742408 1.188079 0.246611 2 6 0 -1.481752 -0.013418 -0.285879 3 1 0 -1.220434 2.102707 -0.087560 4 1 0 -0.750854 1.186511 1.330577 5 6 0 -1.527459 -1.177193 0.327414 6 1 0 -2.016820 -2.029226 -0.105828 7 1 0 -1.071885 -1.328614 1.286836 8 6 0 1.527458 -1.177194 -0.327414 9 6 0 1.481752 -0.013419 0.285879 10 1 0 2.016820 -2.029226 0.105828 11 1 0 1.071885 -1.328614 -1.286836 12 6 0 0.742408 1.188079 -0.246611 13 1 0 1.220434 2.102706 0.087560 14 1 0 0.750855 1.186511 -1.330577 15 1 0 1.935680 0.098777 1.255285 16 1 0 -1.935680 0.098778 -1.255285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507903 0.000000 3 H 1.084768 2.141402 0.000000 4 H 1.084000 2.141721 1.752436 0.000000 5 C 2.493461 1.316278 3.320273 2.682638 0.000000 6 H 3.478418 2.093370 4.208020 3.742578 1.073840 7 H 2.743058 2.090733 3.699323 2.535908 1.072831 8 C 3.328110 3.226677 4.285579 3.677872 3.124310 9 C 2.528246 3.018156 3.452427 2.741488 3.226677 10 H 4.240780 4.056713 5.252626 4.415993 3.651981 11 H 3.460761 3.041828 4.297319 4.061907 3.063547 12 C 1.564592 2.528246 2.171311 2.171948 3.328110 13 H 2.171311 3.452427 2.447142 2.504094 4.285579 14 H 2.171948 2.741488 2.504094 3.055630 3.677872 15 H 3.062051 3.750549 3.972407 2.899362 3.805572 16 H 2.205940 1.076284 2.427116 3.045268 2.073567 6 7 8 9 10 6 H 0.000000 7 H 1.822984 0.000000 8 C 3.651981 3.063547 0.000000 9 C 4.056713 3.041828 1.316278 0.000000 10 H 4.039189 3.380198 1.073840 2.093370 0.000000 11 H 3.380198 3.349558 1.072831 2.090733 1.822984 12 C 4.240780 3.460761 2.493461 1.507903 3.478418 13 H 5.252626 4.297319 3.320273 2.141402 4.208020 14 H 4.415993 4.061907 2.682638 2.141721 3.742578 15 H 4.690766 3.329248 2.073567 1.076284 2.419965 16 H 2.419965 3.040718 3.805572 3.750549 4.690766 11 12 13 14 15 11 H 0.000000 12 C 2.743058 0.000000 13 H 3.699323 1.084768 0.000000 14 H 2.535908 1.084000 1.752436 0.000000 15 H 3.040718 2.205940 2.427116 3.045268 0.000000 16 H 3.329248 3.062051 3.972407 2.899362 4.614151 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.7387867 3.1539402 2.1494111 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2996252703 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686063952 A.U. after 9 cycles Convg = 0.8025D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+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= 6.12D-01 1.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 8.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 4.49D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-15 1.60D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000438083 -0.001015626 0.001100165 2 6 -0.001439664 0.000348189 0.000274697 3 1 0.000055848 -0.000054456 0.000285912 4 1 0.000161334 -0.000233856 0.000050539 5 6 -0.005275686 0.000645544 0.000015487 6 1 -0.000590228 0.000222439 -0.000017973 7 1 -0.000559274 -0.000059676 0.000010310 8 6 0.005275686 0.000645542 -0.000015487 9 6 0.001439664 0.000348189 -0.000274697 10 1 0.000590228 0.000222439 0.000017973 11 1 0.000559274 -0.000059677 -0.000010310 12 6 -0.000438083 -0.001015626 -0.001100165 13 1 -0.000055849 -0.000054456 -0.000285912 14 1 -0.000161335 -0.000233856 -0.000050539 15 1 0.000019014 0.000147443 -0.000011479 16 1 -0.000019014 0.000147443 0.000011479 ------------------------------------------------------------------- Cartesian Forces: Max 0.005275686 RMS 0.001187801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 6.59891 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739971 1.182654 0.252402 2 6 0 -1.488863 -0.010993 -0.284723 3 1 0 -1.218135 2.101457 -0.070254 4 1 0 -0.740510 1.171908 1.336395 5 6 0 -1.554503 -1.174197 0.327734 6 1 0 -2.054084 -2.018717 -0.108440 7 1 0 -1.105451 -1.332565 1.289315 8 6 0 1.554503 -1.174198 -0.327734 9 6 0 1.488863 -0.010993 0.284723 10 1 0 2.054084 -2.018717 0.108440 11 1 0 1.105451 -1.332565 -1.289315 12 6 0 0.739972 1.182654 -0.252402 13 1 0 1.218136 2.101457 0.070254 14 1 0 0.740510 1.171908 -1.336395 15 1 0 1.936707 0.108112 1.256209 16 1 0 -1.936707 0.108113 -1.256209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508024 0.000000 3 H 1.084872 2.140499 0.000000 4 H 1.084047 2.141801 1.752384 0.000000 5 C 2.494772 1.316228 3.316844 2.680334 0.000000 6 H 3.479350 2.093205 4.204296 3.740737 1.073798 7 H 2.745012 2.090730 3.695083 2.531360 1.073017 8 C 3.340048 3.258369 4.299271 3.679758 3.177350 9 C 2.528545 3.031687 3.451999 2.734113 3.258369 10 H 4.251617 4.091211 5.264522 4.415622 3.712574 11 H 3.479771 3.079971 4.321767 4.071156 3.116935 12 C 1.563668 2.528545 2.170613 2.171685 3.340048 13 H 2.170613 3.451999 2.440319 2.510671 4.299271 14 H 2.171685 2.734113 2.510671 3.055688 3.679758 15 H 3.053994 3.758083 3.960550 2.881941 3.833397 16 H 2.205158 1.076353 2.428221 3.046989 2.073469 6 7 8 9 10 6 H 0.000000 7 H 1.823301 0.000000 8 C 3.712574 3.116935 0.000000 9 C 4.091211 3.079971 1.316228 0.000000 10 H 4.113889 3.442083 1.073798 2.093205 0.000000 11 H 3.442083 3.396678 1.073017 2.090730 1.823301 12 C 4.251617 3.479771 2.494772 1.508024 3.479350 13 H 5.264522 4.321767 3.316844 2.140499 4.204296 14 H 4.415622 4.071156 2.680334 2.141801 3.740737 15 H 4.723567 3.366211 2.073469 1.076353 2.419619 16 H 2.419619 3.040762 3.833397 3.758083 4.723567 11 12 13 14 15 11 H 0.000000 12 C 2.745012 0.000000 13 H 3.695083 1.084872 0.000000 14 H 2.531360 1.084047 1.752384 0.000000 15 H 3.040762 2.205158 2.428221 3.046989 0.000000 16 H 3.366211 3.053994 3.960550 2.881941 4.616880 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.7631848 3.0970698 2.1290464 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8739262027 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686858186 A.U. after 9 cycles Convg = 0.6163D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+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= 6.06D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-03 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 8.27D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 4.38D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-15 1.53D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000401612 -0.000916725 0.001037670 2 6 -0.001206941 0.000288404 0.000273618 3 1 0.000055075 -0.000059218 0.000268658 4 1 0.000149584 -0.000215903 0.000035966 5 6 -0.004587561 0.000622755 -0.000019442 6 1 -0.000500089 0.000200099 -0.000027792 7 1 -0.000508316 -0.000043482 0.000004705 8 6 0.004587562 0.000622753 0.000019442 9 6 0.001206941 0.000288404 -0.000273618 10 1 0.000500089 0.000200099 0.000027792 11 1 0.000508316 -0.000043482 -0.000004705 12 6 -0.000401612 -0.000916724 -0.001037670 13 1 -0.000055075 -0.000059218 -0.000268658 14 1 -0.000149584 -0.000215903 -0.000035966 15 1 -0.000006544 0.000124070 -0.000012828 16 1 0.000006544 0.000124070 0.000012828 ------------------------------------------------------------------- Cartesian Forces: Max 0.004587562 RMS 0.001037684 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 6.91326 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737427 1.177045 0.258517 2 6 0 -1.495639 -0.008577 -0.283450 3 1 0 -1.215767 2.100015 -0.052084 4 1 0 -0.729637 1.156656 1.342385 5 6 0 -1.581391 -1.170970 0.327949 6 1 0 -2.090352 -2.007983 -0.111745 7 1 0 -1.140003 -1.336101 1.292128 8 6 0 1.581390 -1.170971 -0.327949 9 6 0 1.495639 -0.008577 0.283450 10 1 0 2.090351 -2.007983 0.111745 11 1 0 1.140002 -1.336102 -1.292128 12 6 0 0.737427 1.177045 -0.258517 13 1 0 1.215768 2.100014 0.052084 14 1 0 0.729638 1.156656 -1.342385 15 1 0 1.936370 0.117209 1.257421 16 1 0 -1.936370 0.117210 -1.257421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508082 0.000000 3 H 1.084968 2.139630 0.000000 4 H 1.084088 2.141930 1.752368 0.000000 5 C 2.496051 1.316176 3.313223 2.678135 0.000000 6 H 3.480216 2.093034 4.200488 3.739114 1.073761 7 H 2.747057 2.090752 3.690466 2.526809 1.073188 8 C 3.351721 3.289567 4.312718 3.680857 3.230075 9 C 2.528420 3.044523 3.451154 2.725980 3.289567 10 H 4.261723 4.124698 5.275690 4.413814 3.772138 11 H 3.499307 3.118711 4.346752 4.080447 3.171419 12 C 1.562856 2.528420 2.170128 2.171539 3.351721 13 H 2.170128 3.451154 2.433765 2.517817 4.312718 14 H 2.171539 2.725980 2.517817 3.055728 3.680857 15 H 3.044709 3.764145 3.947441 2.862737 3.859788 16 H 2.204265 1.076423 2.429737 3.048876 2.073359 6 7 8 9 10 6 H 0.000000 7 H 1.823581 0.000000 8 C 3.772138 3.171419 0.000000 9 C 4.124698 3.118711 1.316176 0.000000 10 H 4.186673 3.504271 1.073761 2.093034 0.000000 11 H 3.504271 3.446273 1.073188 2.090752 1.823581 12 C 4.261723 3.499307 2.496051 1.508082 3.480216 13 H 5.275690 4.346752 3.313223 2.139630 4.200488 14 H 4.413814 4.080447 2.678135 2.141930 3.739114 15 H 4.754529 3.402556 2.073359 1.076423 2.419241 16 H 2.419241 3.040808 3.859788 3.764145 4.754529 11 12 13 14 15 11 H 0.000000 12 C 2.747057 0.000000 13 H 3.690466 1.084968 0.000000 14 H 2.526809 1.084088 1.752368 0.000000 15 H 3.040808 2.204265 2.429737 3.048876 0.000000 16 H 3.402556 3.044709 3.947441 2.862737 4.617635 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.7888513 3.0422077 2.1093636 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4689703976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.687552849 A.U. after 9 cycles Convg = 0.5265D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+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= 6.00D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-10 4.37D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.33D-15 1.48D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.62 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 0.000360892 -0.000820008 0.000947017 2 6 -0.001010457 0.000224625 0.000265097 3 1 0.000054328 -0.000063045 0.000245261 4 1 0.000134230 -0.000195040 0.000021004 5 6 -0.003978725 0.000600005 -0.000031363 6 1 -0.000423534 0.000180295 -0.000030849 7 1 -0.000458665 -0.000028082 -0.000001235 8 6 0.003978725 0.000600004 0.000031363 9 6 0.001010457 0.000224625 -0.000265097 10 1 0.000423534 0.000180295 0.000030849 11 1 0.000458665 -0.000028082 0.000001235 12 6 -0.000360892 -0.000820008 -0.000947017 13 1 -0.000054328 -0.000063045 -0.000245261 14 1 -0.000134230 -0.000195040 -0.000021004 15 1 -0.000024064 0.000101249 -0.000015742 16 1 0.000024064 0.000101249 0.000015742 ------------------------------------------------------------------- Cartesian Forces: Max 0.003978725 RMS 0.000903492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.22762 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734818 1.171272 0.264787 2 6 0 -1.502118 -0.006233 -0.282090 3 1 0 -1.213297 2.098331 -0.033484 4 1 0 -0.718519 1.140994 1.348365 5 6 0 -1.608179 -1.167483 0.328175 6 1 0 -2.125839 -1.997019 -0.115433 7 1 0 -1.175435 -1.339090 1.295310 8 6 0 1.608179 -1.167484 -0.328175 9 6 0 1.502118 -0.006234 0.282090 10 1 0 2.125839 -1.997020 0.115433 11 1 0 1.175434 -1.339090 -1.295310 12 6 0 0.734818 1.171272 -0.264787 13 1 0 1.213297 2.098330 0.033484 14 1 0 0.718520 1.140994 -1.348365 15 1 0 1.934867 0.125899 1.258875 16 1 0 -1.934867 0.125899 -1.258875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508092 0.000000 3 H 1.085056 2.138788 0.000000 4 H 1.084123 2.142088 1.752371 0.000000 5 C 2.497309 1.316121 3.309422 2.676070 0.000000 6 H 3.481031 2.092853 4.196587 3.737697 1.073727 7 H 2.749188 2.090794 3.685510 2.522380 1.073343 8 C 3.363186 3.320327 4.325865 3.681492 3.282645 9 C 2.527984 3.056752 3.449965 2.717408 3.320327 10 H 4.271269 4.157322 5.286199 4.411080 3.830963 11 H 3.519216 3.157912 4.371968 4.089853 3.227020 12 C 1.562140 2.527984 2.169814 2.171490 3.363186 13 H 2.169814 3.449965 2.427518 2.525336 4.325865 14 H 2.171490 2.717408 2.525336 3.055722 3.681492 15 H 3.034507 3.768938 3.933397 2.842338 3.884870 16 H 2.203286 1.076494 2.431611 3.050839 2.073232 6 7 8 9 10 6 H 0.000000 7 H 1.823824 0.000000 8 C 3.830963 3.227020 0.000000 9 C 4.157322 3.157912 1.316121 0.000000 10 H 4.257941 3.566986 1.073727 2.092853 0.000000 11 H 3.566986 3.498270 1.073343 2.090794 1.823824 12 C 4.271269 3.519216 2.497309 1.508092 3.481031 13 H 5.286199 4.371968 3.309422 2.138788 4.196587 14 H 4.411080 4.089853 2.676070 2.142088 3.737697 15 H 4.783810 3.438240 2.073232 1.076494 2.418825 16 H 2.418825 3.040854 3.884870 3.768938 4.783810 11 12 13 14 15 11 H 0.000000 12 C 2.749188 0.000000 13 H 3.685510 1.085056 0.000000 14 H 2.522380 1.084123 1.752371 0.000000 15 H 3.040854 2.203286 2.431611 3.050839 0.000000 16 H 3.438240 3.034507 3.933397 2.842338 4.616698 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.8158594 2.9890553 2.0902380 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0816208058 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688157391 A.U. after 9 cycles Convg = 0.5082D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+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= 5.94D-01 1.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-03 2.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 7.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-10 4.35D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.21D-15 1.49D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.69 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 0.000315441 -0.000726580 0.000834234 2 6 -0.000847115 0.000158343 0.000249752 3 1 0.000052961 -0.000065171 0.000216816 4 1 0.000116110 -0.000171982 0.000007195 5 6 -0.003437290 0.000577358 -0.000024947 6 1 -0.000358063 0.000162358 -0.000028671 7 1 -0.000410307 -0.000013426 -0.000006699 8 6 0.003437290 0.000577357 0.000024947 9 6 0.000847115 0.000158343 -0.000249752 10 1 0.000358063 0.000162358 0.000028671 11 1 0.000410307 -0.000013426 0.000006699 12 6 -0.000315441 -0.000726580 -0.000834234 13 1 -0.000052962 -0.000065171 -0.000216816 14 1 -0.000116110 -0.000171982 -0.000007195 15 1 -0.000034722 0.000079100 -0.000019201 16 1 0.000034722 0.000079100 0.000019201 ------------------------------------------------------------------- Cartesian Forces: Max 0.003437290 RMS 0.000782792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.54198 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732203 1.165354 0.271025 2 6 0 -1.508355 -0.004034 -0.280689 3 1 0 -1.210703 2.096364 -0.014943 4 1 0 -0.707479 1.125187 1.354150 5 6 0 -1.634943 -1.163700 0.328553 6 1 0 -2.160761 -1.985829 -0.119157 7 1 0 -1.211680 -1.341355 1.298940 8 6 0 1.634942 -1.163700 -0.328553 9 6 0 1.508355 -0.004035 0.280689 10 1 0 2.160760 -1.985830 0.119157 11 1 0 1.211679 -1.341355 -1.298940 12 6 0 0.732203 1.165354 -0.271025 13 1 0 1.210704 2.096364 0.014943 14 1 0 0.707479 1.125187 -1.354150 15 1 0 1.932391 0.133979 1.260553 16 1 0 -1.932391 0.133980 -1.260553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508068 0.000000 3 H 1.085136 2.137964 0.000000 4 H 1.084151 2.142252 1.752380 0.000000 5 C 2.498547 1.316064 3.305448 2.674143 0.000000 6 H 3.481806 2.092662 4.192585 3.736453 1.073697 7 H 2.751381 2.090854 3.680245 2.518154 1.073483 8 C 3.374516 3.350736 4.338671 3.682041 3.335256 9 C 2.527382 3.068498 3.448529 2.708760 3.350736 10 H 4.280450 4.189247 5.296136 4.407996 3.889358 11 H 3.539358 3.197475 4.397101 4.099498 3.283832 12 C 1.561506 2.527382 2.169618 2.171518 3.374516 13 H 2.169618 3.448529 2.421591 2.532999 4.338671 14 H 2.171518 2.708760 2.532999 3.055649 3.682041 15 H 3.023733 3.772693 3.918787 2.821377 3.908768 16 H 2.202253 1.076563 2.433790 3.052798 2.073090 6 7 8 9 10 6 H 0.000000 7 H 1.824034 0.000000 8 C 3.889358 3.283832 0.000000 9 C 4.189247 3.197475 1.316064 0.000000 10 H 4.328087 3.630508 1.073697 2.092662 0.000000 11 H 3.630508 3.552697 1.073483 2.090854 1.824034 12 C 4.280450 3.539358 2.498547 1.508068 3.481806 13 H 5.296136 4.397101 3.305448 2.137964 4.192585 14 H 4.407996 4.099498 2.674143 2.142252 3.736453 15 H 4.811557 3.473221 2.073090 1.076563 2.418372 16 H 2.418372 3.040895 3.908768 3.772693 4.811557 11 12 13 14 15 11 H 0.000000 12 C 2.751381 0.000000 13 H 3.680245 1.085136 0.000000 14 H 2.518154 1.084151 1.752380 0.000000 15 H 3.040895 2.202253 2.433790 3.052798 0.000000 16 H 3.473221 3.023733 3.918787 2.821377 4.614382 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.8443072 2.9372808 2.0715268 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7081469758 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688679805 A.U. after 9 cycles Convg = 0.5307D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 7.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 4.30D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.16D-15 1.51D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000266277 -0.000637052 0.000707112 2 6 -0.000710939 0.000090890 0.000228640 3 1 0.000050405 -0.000065037 0.000184912 4 1 0.000096369 -0.000147665 -0.000004139 5 6 -0.002953002 0.000555008 -0.000004886 6 1 -0.000301562 0.000145609 -0.000022921 7 1 -0.000363612 0.000000553 -0.000011122 8 6 0.002953002 0.000555007 0.000004886 9 6 0.000710939 0.000090890 -0.000228640 10 1 0.000301562 0.000145609 0.000022921 11 1 0.000363612 0.000000553 0.000011122 12 6 -0.000266277 -0.000637052 -0.000707112 13 1 -0.000050405 -0.000065037 -0.000184912 14 1 -0.000096369 -0.000147665 0.000004139 15 1 -0.000040234 0.000057694 -0.000022383 16 1 0.000040234 0.000057694 0.000022383 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953002 RMS 0.000673719 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.85634 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729651 1.159314 0.277032 2 6 0 -1.514391 -0.002067 -0.279304 3 1 0 -1.207990 2.094082 0.003018 4 1 0 -0.696860 1.109519 1.359566 5 6 0 -1.661759 -1.159573 0.329244 6 1 0 -2.195293 -1.974429 -0.122546 7 1 0 -1.248728 -1.342668 1.303162 8 6 0 1.661758 -1.159574 -0.329244 9 6 0 1.514391 -0.002067 0.279304 10 1 0 2.195293 -1.974430 0.122546 11 1 0 1.248727 -1.342669 -1.303162 12 6 0 0.729651 1.159314 -0.277032 13 1 0 1.207990 2.094081 -0.003018 14 1 0 0.696860 1.109519 -1.359565 15 1 0 1.929070 0.141195 1.262488 16 1 0 -1.929070 0.141196 -1.262488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508023 0.000000 3 H 1.085211 2.137153 0.000000 4 H 1.084174 2.142399 1.752381 0.000000 5 C 2.499758 1.316005 3.301302 2.672334 0.000000 6 H 3.482545 2.092467 4.188474 3.735331 1.073669 7 H 2.753597 2.090930 3.674682 2.514152 1.073608 8 C 3.385801 3.380864 4.351106 3.682925 3.388122 9 C 2.526764 3.079864 3.446959 2.700411 3.380864 10 H 4.289465 4.220599 5.305601 4.405168 3.947602 11 H 3.559622 3.237332 4.421857 4.109580 3.342035 12 C 1.560945 2.526764 2.169486 2.171605 3.385801 13 H 2.169486 3.446959 2.415988 2.540561 4.351106 14 H 2.171605 2.700411 2.540561 3.055508 3.682925 15 H 3.012721 3.775589 3.903995 2.800462 3.931539 16 H 2.201203 1.076631 2.436232 3.054694 2.072937 6 7 8 9 10 6 H 0.000000 7 H 1.824213 0.000000 8 C 3.947602 3.342035 0.000000 9 C 4.220599 3.237332 1.316005 0.000000 10 H 4.397421 3.695166 1.073669 2.092467 0.000000 11 H 3.695166 3.609737 1.073608 2.090930 1.824213 12 C 4.289465 3.559622 2.499758 1.508023 3.482545 13 H 5.305601 4.421857 3.301302 2.137153 4.188474 14 H 4.405168 4.109580 2.672334 2.142399 3.735331 15 H 4.837826 3.507407 2.072937 1.076631 2.417894 16 H 2.417894 3.040934 3.931539 3.775589 4.837826 11 12 13 14 15 11 H 0.000000 12 C 2.753597 0.000000 13 H 3.674682 1.085211 0.000000 14 H 2.514152 1.084174 1.752381 0.000000 15 H 3.040934 2.201203 2.436232 3.054695 0.000000 16 H 3.507407 3.012721 3.903995 2.800462 4.610939 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.8742950 2.8865804 2.0530993 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3449091907 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689127240 A.U. after 9 cycles Convg = 0.6703D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-01 1.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 7.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-10 4.23D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.13D-15 1.53D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 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 0.000215468 -0.000551760 0.000574303 2 6 -0.000594889 0.000023347 0.000203318 3 1 0.000046288 -0.000062368 0.000151428 4 1 0.000076306 -0.000123107 -0.000012093 5 6 -0.002517664 0.000533466 0.000024093 6 1 -0.000252364 0.000129432 -0.000015273 7 1 -0.000319282 0.000013957 -0.000014396 8 6 0.002517664 0.000533465 -0.000024093 9 6 0.000594889 0.000023347 -0.000203318 10 1 0.000252364 0.000129432 0.000015273 11 1 0.000319282 0.000013957 0.000014396 12 6 -0.000215469 -0.000551760 -0.000574302 13 1 -0.000046288 -0.000062369 -0.000151428 14 1 -0.000076306 -0.000123107 0.000012093 15 1 -0.000042584 0.000037034 -0.000024940 16 1 0.000042584 0.000037034 0.000024940 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517664 RMS 0.000575079 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 8.17070 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727241 1.153186 0.282612 2 6 0 -1.520228 -0.000436 -0.278008 3 1 0 -1.205195 2.091459 0.019861 4 1 0 -0.687017 1.094291 1.364455 5 6 0 -1.688693 -1.155048 0.330441 6 1 0 -2.229536 -1.962868 -0.125217 7 1 0 -1.286644 -1.342731 1.308198 8 6 0 1.688693 -1.155049 -0.330441 9 6 0 1.520228 -0.000437 0.278008 10 1 0 2.229535 -1.962868 0.125216 11 1 0 1.286643 -1.342731 -1.308198 12 6 0 0.727241 1.153186 -0.282612 13 1 0 1.205196 2.091459 -0.019861 14 1 0 0.687017 1.094291 -1.364455 15 1 0 1.924895 0.147217 1.264779 16 1 0 -1.924895 0.147218 -1.264779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507968 0.000000 3 H 1.085281 2.136351 0.000000 4 H 1.084191 2.142511 1.752366 0.000000 5 C 2.500925 1.315948 3.296974 2.670593 0.000000 6 H 3.483247 2.092272 4.184243 3.734261 1.073642 7 H 2.755787 2.091020 3.668802 2.510337 1.073722 8 C 3.397134 3.410726 4.363154 3.684589 3.441439 9 C 2.526259 3.090878 3.445373 2.692717 3.410726 10 H 4.298499 4.251406 5.314701 4.403205 4.005896 11 H 3.579946 3.277434 4.445971 4.120375 3.401910 12 C 1.560448 2.526259 2.169368 2.171734 3.397134 13 H 2.169368 3.445373 2.410718 2.547772 4.363154 14 H 2.171734 2.692717 2.547772 3.055311 3.684589 15 H 3.001741 3.777679 3.889391 2.780102 3.953088 16 H 2.200174 1.076696 2.438922 3.056495 2.072779 6 7 8 9 10 6 H 0.000000 7 H 1.824361 0.000000 8 C 4.005896 3.401910 0.000000 9 C 4.251406 3.277434 1.315948 0.000000 10 H 4.466098 3.761320 1.073642 2.092272 0.000000 11 H 3.761320 3.669786 1.073722 2.091020 1.824361 12 C 4.298499 3.579946 2.500925 1.507968 3.483247 13 H 5.314701 4.445971 3.296974 2.136351 4.184243 14 H 4.403205 4.120375 2.670593 2.142511 3.734261 15 H 4.862493 3.540594 2.072779 1.076696 2.417410 16 H 2.417410 3.040974 3.953088 3.777679 4.862493 11 12 13 14 15 11 H 0.000000 12 C 2.755787 0.000000 13 H 3.668802 1.085281 0.000000 14 H 2.510337 1.084191 1.752366 0.000000 15 H 3.040974 2.200174 2.438922 3.056495 0.000000 16 H 3.540594 3.001741 3.889391 2.780102 4.606467 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.9058951 2.8367397 2.0348677 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9890758128 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689506551 A.U. after 9 cycles Convg = 0.7980D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+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= 5.77D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 7.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.16D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.13D-15 1.55D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.90 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 0.000165717 -0.000470994 0.000444143 2 6 -0.000492634 -0.000043623 0.000175897 3 1 0.000040496 -0.000057162 0.000118243 4 1 0.000057195 -0.000099266 -0.000016252 5 6 -0.002125400 0.000513635 0.000057354 6 1 -0.000209309 0.000113375 -0.000007258 7 1 -0.000278243 0.000026978 -0.000017120 8 6 0.002125400 0.000513634 -0.000057354 9 6 0.000492634 -0.000043623 -0.000175897 10 1 0.000209309 0.000113375 0.000007258 11 1 0.000278243 0.000026978 0.000017120 12 6 -0.000165717 -0.000470993 -0.000444143 13 1 -0.000040496 -0.000057162 -0.000118243 14 1 -0.000057195 -0.000099266 0.000016252 15 1 -0.000043679 0.000017057 -0.000027170 16 1 0.000043679 0.000017057 0.000027170 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125400 RMS 0.000486351 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 8.48503 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725055 1.147023 0.287568 2 6 0 -1.525803 0.000725 -0.276882 3 1 0 -1.202400 2.088483 0.035030 4 1 0 -0.678305 1.079837 1.368680 5 6 0 -1.715779 -1.150061 0.332360 6 1 0 -2.263469 -1.951231 -0.126782 7 1 0 -1.325575 -1.341157 1.314361 8 6 0 1.715779 -1.150062 -0.332360 9 6 0 1.525803 0.000725 0.276882 10 1 0 2.263468 -1.951232 0.126782 11 1 0 1.325575 -1.341157 -1.314361 12 6 0 0.725056 1.147023 -0.287568 13 1 0 1.202401 2.088483 -0.035030 14 1 0 0.678305 1.079837 -1.368680 15 1 0 1.919669 0.151614 1.267596 16 1 0 -1.919669 0.151615 -1.267596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507912 0.000000 3 H 1.085348 2.135559 0.000000 4 H 1.084207 2.142571 1.752332 0.000000 5 C 2.502026 1.315894 3.292436 2.668850 0.000000 6 H 3.483903 2.092084 4.179874 3.733166 1.073615 7 H 2.757892 2.091123 3.662553 2.506616 1.073827 8 C 3.408604 3.440238 4.374805 3.687496 3.495346 9 C 2.525960 3.101443 3.443881 2.686000 3.440238 10 H 4.307704 4.281548 5.323529 4.402695 4.064302 11 H 3.600320 3.317735 4.469223 4.132247 3.463819 12 C 1.560001 2.525960 2.169217 2.171887 3.408604 13 H 2.169217 3.443881 2.405821 2.554373 4.374805 14 H 2.171887 2.686000 2.554373 3.055083 3.687496 15 H 2.990963 3.778817 3.875306 2.760668 3.973099 16 H 2.199199 1.076760 2.441878 3.058192 2.072629 6 7 8 9 10 6 H 0.000000 7 H 1.824480 0.000000 8 C 4.064302 3.463819 0.000000 9 C 4.281548 3.317735 1.315894 0.000000 10 H 4.534033 3.829330 1.073615 2.092084 0.000000 11 H 3.829330 3.733468 1.073827 2.091123 1.824480 12 C 4.307704 3.600320 2.502026 1.507912 3.483903 13 H 5.323529 4.469223 3.292436 2.135559 4.179874 14 H 4.402695 4.132247 2.668850 2.142571 3.733166 15 H 4.885171 3.572417 2.072629 1.076760 2.416944 16 H 2.416944 3.041023 3.973099 3.778817 4.885171 11 12 13 14 15 11 H 0.000000 12 C 2.757892 0.000000 13 H 3.662553 1.085348 0.000000 14 H 2.506616 1.084207 1.752332 0.000000 15 H 3.041023 2.199199 2.441878 3.058192 0.000000 16 H 3.572417 2.990963 3.875306 2.760668 4.600839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.9391141 2.7876877 2.0168138 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6392674761 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689824712 A.U. after 9 cycles Convg = 0.9698D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.41D+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= 5.70D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.06D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.16D-15 1.57D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.97 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 0.000119703 -0.000395158 0.000323670 2 6 -0.000400152 -0.000109764 0.000148792 3 1 0.000033196 -0.000049666 0.000087006 4 1 0.000040093 -0.000076937 -0.000016715 5 6 -0.001772651 0.000496910 0.000090550 6 1 -0.000171801 0.000097119 -0.000000137 7 1 -0.000241488 0.000039914 -0.000020722 8 6 0.001772651 0.000496909 -0.000090550 9 6 0.000400152 -0.000109764 -0.000148792 10 1 0.000171801 0.000097119 0.000000137 11 1 0.000241488 0.000039914 0.000020722 12 6 -0.000119703 -0.000395158 -0.000323670 13 1 -0.000033196 -0.000049666 -0.000087006 14 1 -0.000040093 -0.000076937 0.000016715 15 1 -0.000045060 -0.000002418 -0.000030236 16 1 0.000045060 -0.000002418 0.000030236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772651 RMS 0.000407643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.79933 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723179 1.140906 0.291704 2 6 0 -1.530968 0.001255 -0.276019 3 1 0 -1.199733 2.085154 0.047942 4 1 0 -0.671080 1.066544 1.372117 5 6 0 -1.742991 -1.144546 0.335239 6 1 0 -2.296921 -1.939663 -0.126864 7 1 0 -1.365728 -1.337474 1.322039 8 6 0 1.742991 -1.144546 -0.335239 9 6 0 1.530968 0.001255 0.276019 10 1 0 2.296920 -1.939663 0.126864 11 1 0 1.365727 -1.337475 -1.322039 12 6 0 0.723179 1.140906 -0.291704 13 1 0 1.199734 2.085154 -0.047942 14 1 0 0.671080 1.066544 -1.372117 15 1 0 1.912993 0.153838 1.271170 16 1 0 -1.912993 0.153839 -1.271170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507858 0.000000 3 H 1.085416 2.134784 0.000000 4 H 1.084222 2.142568 1.752278 0.000000 5 C 2.503038 1.315846 3.287648 2.667026 0.000000 6 H 3.484504 2.091912 4.175348 3.731967 1.073587 7 H 2.759860 2.091241 3.655853 2.502868 1.073929 8 C 3.420284 3.469175 4.386048 3.692116 3.549875 9 C 2.525911 3.111301 3.442583 2.680538 3.469175 10 H 4.317184 4.310708 5.332163 4.404198 4.122683 11 H 3.620782 3.358154 4.491416 4.145644 3.528161 12 C 1.559588 2.525911 2.168999 2.172047 3.420284 13 H 2.168999 3.442583 2.401382 2.560093 4.386048 14 H 2.172047 2.680538 2.560093 3.054867 3.692116 15 H 2.980447 3.778617 3.862037 2.742382 3.990989 16 H 2.198302 1.076825 2.445153 3.059795 2.072499 6 7 8 9 10 6 H 0.000000 7 H 1.824574 0.000000 8 C 4.122683 3.528161 0.000000 9 C 4.310708 3.358154 1.315846 0.000000 10 H 4.600843 3.899495 1.073587 2.091912 0.000000 11 H 3.899495 3.801577 1.073929 2.091241 1.824574 12 C 4.317184 3.620782 2.503038 1.507858 3.484504 13 H 5.332163 4.491416 3.287648 2.134784 4.175348 14 H 4.404198 4.145644 2.667026 2.142568 3.731967 15 H 4.905163 3.602307 2.072499 1.076825 2.416523 16 H 2.416523 3.041093 3.990989 3.778617 4.905163 11 12 13 14 15 11 H 0.000000 12 C 2.759860 0.000000 13 H 3.655853 1.085416 0.000000 14 H 2.502868 1.084222 1.752278 0.000000 15 H 3.041093 2.198302 2.445153 3.059795 0.000000 16 H 3.602307 2.980447 3.862037 2.742382 4.593655 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.9738476 2.7395403 1.9990085 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2960221614 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690089101 A.U. after 10 cycles Convg = 0.1964D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+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= 5.63D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 7.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-10 3.96D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.29D-15 1.56D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079650 -0.000324927 0.000217893 2 6 -0.000316603 -0.000175084 0.000124392 3 1 0.000024845 -0.000040371 0.000058974 4 1 0.000025706 -0.000056724 -0.000014090 5 6 -0.001457925 0.000485006 0.000119968 6 1 -0.000139709 0.000080557 0.000005288 7 1 -0.000209962 0.000053190 -0.000027615 8 6 0.001457925 0.000485005 -0.000119968 9 6 0.000316603 -0.000175084 -0.000124392 10 1 0.000139709 0.000080557 -0.000005288 11 1 0.000209962 0.000053190 0.000027615 12 6 -0.000079650 -0.000324927 -0.000217893 13 1 -0.000024845 -0.000040371 -0.000058974 14 1 -0.000025706 -0.000056724 0.000014090 15 1 -0.000047748 -0.000021646 -0.000036260 16 1 0.000047748 -0.000021647 0.000036260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457925 RMS 0.000339639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 9.11356 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721696 1.134953 0.294826 2 6 0 -1.535496 0.000965 -0.275506 3 1 0 -1.197365 2.081488 0.057986 4 1 0 -0.665692 1.054864 1.374653 5 6 0 -1.770212 -1.138444 0.339313 6 1 0 -2.329547 -1.928366 -0.125113 7 1 0 -1.407291 -1.331149 1.331632 8 6 0 1.770211 -1.138444 -0.339313 9 6 0 1.535496 0.000964 0.275506 10 1 0 2.329546 -1.928367 0.125113 11 1 0 1.407290 -1.331149 -1.331632 12 6 0 0.721696 1.134953 -0.294826 13 1 0 1.197365 2.081488 -0.057986 14 1 0 0.665693 1.054864 -1.374653 15 1 0 1.904307 0.153242 1.275750 16 1 0 -1.904307 0.153243 -1.275750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507806 0.000000 3 H 1.085487 2.134040 0.000000 4 H 1.084241 2.142495 1.752212 0.000000 5 C 2.503937 1.315806 3.282569 2.665050 0.000000 6 H 3.485034 2.091758 4.170647 3.730600 1.073557 7 H 2.761642 2.091376 3.648607 2.498975 1.074031 8 C 3.432211 3.497146 4.396853 3.698906 3.604875 9 C 2.526108 3.120034 3.441573 2.676576 3.497146 10 H 4.326987 4.338360 5.340650 4.408227 4.180655 11 H 3.641374 3.398518 4.512356 4.161044 3.595234 12 C 1.559189 2.526108 2.168686 2.172192 3.432211 13 H 2.168686 3.441573 2.397537 2.564643 4.396853 14 H 2.172192 2.676576 2.564643 3.054713 3.698906 15 H 2.970162 3.776484 3.849864 2.725363 4.005927 16 H 2.197506 1.076893 2.448826 3.061327 2.072405 6 7 8 9 10 6 H 0.000000 7 H 1.824646 0.000000 8 C 4.180655 3.595234 0.000000 9 C 4.338360 3.398518 1.315806 0.000000 10 H 4.665807 3.971940 1.073557 2.091758 0.000000 11 H 3.971940 3.874898 1.074031 2.091376 1.824646 12 C 4.326987 3.641374 2.503937 1.507806 3.485034 13 H 5.340650 4.512356 3.282569 2.134040 4.170647 14 H 4.408227 4.161044 2.665050 2.142495 3.730600 15 H 4.921487 3.629493 2.072405 1.076893 2.416172 16 H 2.416172 3.041197 4.005927 3.776484 4.921487 11 12 13 14 15 11 H 0.000000 12 C 2.761642 0.000000 13 H 3.648607 1.085487 0.000000 14 H 2.498975 1.084241 1.752212 0.000000 15 H 3.041197 2.197506 2.448826 3.061327 0.000000 16 H 3.629493 2.970162 3.849864 2.725363 4.584288 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.0098327 2.6926284 1.9816195 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9620034866 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690307624 A.U. after 10 cycles Convg = 0.2028D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+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= 5.55D-01 1.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 6.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 3.86D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.34D-15 1.57D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 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 0.000046948 -0.000261211 0.000129709 2 6 -0.000244095 -0.000239186 0.000104532 3 1 0.000016244 -0.000030148 0.000035032 4 1 0.000014312 -0.000039092 -0.000009579 5 6 -0.001181344 0.000479350 0.000142948 6 1 -0.000113075 0.000063881 0.000008825 7 1 -0.000184497 0.000067263 -0.000041011 8 6 0.001181345 0.000479350 -0.000142948 9 6 0.000244094 -0.000239186 -0.000104532 10 1 0.000113075 0.000063881 -0.000008825 11 1 0.000184497 0.000067263 0.000041011 12 6 -0.000046948 -0.000261211 -0.000129709 13 1 -0.000016244 -0.000030148 -0.000035032 14 1 -0.000014312 -0.000039092 0.000009579 15 1 -0.000052307 -0.000040858 -0.000048217 16 1 0.000052307 -0.000040858 0.000048217 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181345 RMS 0.000283498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 9.42772 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720681 1.129317 0.296762 2 6 0 -1.539116 -0.000336 -0.275409 3 1 0 -1.195487 2.077525 0.064571 4 1 0 -0.662450 1.045289 1.376198 5 6 0 -1.797206 -1.131727 0.344760 6 1 0 -2.360844 -1.917602 -0.121259 7 1 0 -1.450317 -1.321676 1.343441 8 6 0 1.797206 -1.131727 -0.344760 9 6 0 1.539116 -0.000337 0.275409 10 1 0 2.360843 -1.917603 0.121259 11 1 0 1.450316 -1.321676 -1.343441 12 6 0 0.720682 1.129317 -0.296762 13 1 0 1.195487 2.077525 -0.064571 14 1 0 0.662450 1.045289 -1.376198 15 1 0 1.893022 0.149168 1.281519 16 1 0 -1.893022 0.149169 -1.281519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507758 0.000000 3 H 1.085565 2.133349 0.000000 4 H 1.084267 2.142355 1.752143 0.000000 5 C 2.504701 1.315775 3.277174 2.662881 0.000000 6 H 3.485483 2.091627 4.165769 3.729027 1.073527 7 H 2.763200 2.091531 3.640744 2.494861 1.074140 8 C 3.444362 3.523620 4.407160 3.708235 3.659950 9 C 2.526511 3.127126 3.440933 2.674316 3.523620 10 H 4.337086 4.363822 5.348994 4.415190 4.237561 11 H 3.662085 3.438508 4.531815 4.178845 3.665039 12 C 1.558780 2.526511 2.168262 2.172304 3.444362 13 H 2.168262 3.440933 2.394459 2.567734 4.407160 14 H 2.172304 2.674316 2.567734 3.054676 3.708235 15 H 2.960048 3.771731 3.839063 2.709692 4.016963 16 H 2.196826 1.076967 2.452972 3.062809 2.072356 6 7 8 9 10 6 H 0.000000 7 H 1.824701 0.000000 8 C 4.237561 3.665039 0.000000 9 C 4.363822 3.438508 1.315775 0.000000 10 H 4.727911 4.046455 1.073527 2.091627 0.000000 11 H 4.046455 3.953860 1.074140 2.091531 1.824701 12 C 4.337086 3.662085 2.504701 1.507758 3.485483 13 H 5.348994 4.531815 3.277174 2.133349 4.165769 14 H 4.415190 4.178845 2.662881 2.142355 3.729027 15 H 4.933021 3.653099 2.072356 1.076967 2.415906 16 H 2.415906 3.041347 4.016963 3.771731 4.933021 11 12 13 14 15 11 H 0.000000 12 C 2.763200 0.000000 13 H 3.640744 1.085565 0.000000 14 H 2.494861 1.084267 1.752143 0.000000 15 H 3.041347 2.196826 2.452972 3.062809 0.000000 16 H 3.653099 2.960048 3.839063 2.709692 4.572012 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.0466253 2.6474880 1.9648978 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6417899885 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690488620 A.U. after 10 cycles Convg = 0.1987D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+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= 5.46D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 6.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 3.76D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.30D-15 1.57D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.19 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 0.000022024 -0.000204890 0.000060226 2 6 -0.000186099 -0.000300371 0.000089971 3 1 0.000008558 -0.000020450 0.000015808 4 1 0.000005738 -0.000024421 -0.000005115 5 6 -0.000944027 0.000480020 0.000158287 6 1 -0.000091748 0.000047780 0.000011048 7 1 -0.000165571 0.000082258 -0.000064120 8 6 0.000944027 0.000480020 -0.000158288 9 6 0.000186098 -0.000300371 -0.000089971 10 1 0.000091749 0.000047780 -0.000011048 11 1 0.000165571 0.000082258 0.000064120 12 6 -0.000022024 -0.000204890 -0.000060226 13 1 -0.000008558 -0.000020450 -0.000015808 14 1 -0.000005738 -0.000024421 0.000005115 15 1 -0.000058857 -0.000059927 -0.000069205 16 1 0.000058857 -0.000059927 0.000069205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944027 RMS 0.000240491 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 9.74180 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720180 1.124152 0.297406 2 6 0 -1.541588 -0.002785 -0.275744 3 1 0 -1.194262 2.073328 0.067288 4 1 0 -0.661531 1.038242 1.376710 5 6 0 -1.823641 -1.124419 0.351625 6 1 0 -2.390256 -1.907631 -0.115199 7 1 0 -1.494606 -1.308740 1.357501 8 6 0 1.823640 -1.124419 -0.351625 9 6 0 1.541588 -0.002786 0.275744 10 1 0 2.390255 -1.907632 0.115199 11 1 0 1.494605 -1.308741 -1.357501 12 6 0 0.720181 1.124152 -0.297406 13 1 0 1.194262 2.073328 -0.067288 14 1 0 0.661531 1.038241 -1.376710 15 1 0 1.878736 0.141144 1.288487 16 1 0 -1.878736 0.141145 -1.288487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507713 0.000000 3 H 1.085653 2.132734 0.000000 4 H 1.084304 2.142158 1.752082 0.000000 5 C 2.505321 1.315753 3.271475 2.660526 0.000000 6 H 3.485844 2.091519 4.160738 3.727257 1.073499 7 H 2.764507 2.091701 3.632250 2.490524 1.074255 8 C 3.456637 3.548039 4.416878 3.720258 3.714461 9 C 2.527064 3.132110 3.440723 2.673873 3.548039 10 H 4.347381 4.386418 5.357154 4.425266 4.292579 11 H 3.682792 3.477670 4.549552 4.199185 3.737090 12 C 1.558346 2.527064 2.167724 2.172366 3.456637 13 H 2.167724 3.440723 2.392312 2.569144 4.416878 14 H 2.172366 2.673873 2.569144 3.054801 3.720258 15 H 2.950070 3.763794 3.829879 2.695464 4.023301 16 H 2.196272 1.077048 2.457634 3.064252 2.072354 6 7 8 9 10 6 H 0.000000 7 H 1.824748 0.000000 8 C 4.292579 3.737090 0.000000 9 C 4.386418 3.477670 1.315753 0.000000 10 H 4.786059 4.122393 1.073499 2.091519 0.000000 11 H 4.122393 4.038145 1.074255 2.091701 1.824748 12 C 4.347381 3.682792 2.505321 1.507713 3.485844 13 H 5.357154 4.549552 3.271475 2.132734 4.160738 14 H 4.425266 4.199185 2.660526 2.142158 3.727257 15 H 4.938836 3.672378 2.072354 1.077048 2.415727 16 H 2.415727 3.041541 4.023301 3.763794 4.938836 11 12 13 14 15 11 H 0.000000 12 C 2.764507 0.000000 13 H 3.632250 1.085653 0.000000 14 H 2.490524 1.084304 1.752082 0.000000 15 H 3.041541 2.196272 2.457634 3.064252 0.000000 16 H 3.672378 2.950070 3.829879 2.695464 4.556247 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.0836680 2.6047529 1.9491198 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3408662196 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690640440 A.U. after 10 cycles Convg = 0.2178D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D+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= 5.36D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-07 6.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-10 3.66D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.34D-15 1.52D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.27 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 0.000004268 -0.000156541 0.000009138 2 6 -0.000144907 -0.000354697 0.000080253 3 1 0.000003166 -0.000013259 0.000001693 4 1 -0.000000555 -0.000012981 -0.000003077 5 6 -0.000747183 0.000484523 0.000166339 6 1 -0.000074999 0.000033487 0.000013073 7 1 -0.000152834 0.000097407 -0.000097960 8 6 0.000747183 0.000484523 -0.000166339 9 6 0.000144907 -0.000354697 -0.000080253 10 1 0.000074999 0.000033487 -0.000013073 11 1 0.000152834 0.000097407 0.000097960 12 6 -0.000004268 -0.000156541 -0.000009138 13 1 -0.000003166 -0.000013259 -0.000001693 14 1 0.000000555 -0.000012981 0.000003077 15 1 -0.000066921 -0.000077939 -0.000100411 16 1 0.000066921 -0.000077940 0.000100411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747183 RMS 0.000211042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 10.05583 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720183 1.119562 0.296784 2 6 0 -1.542797 -0.006404 -0.276446 3 1 0 -1.193762 2.068966 0.066104 4 1 0 -0.662880 1.033898 1.376229 5 6 0 -1.849188 -1.116597 0.359760 6 1 0 -2.417374 -1.898628 -0.107078 7 1 0 -1.539722 -1.292368 1.373473 8 6 0 1.849188 -1.116598 -0.359760 9 6 0 1.542797 -0.006404 0.276446 10 1 0 2.417374 -1.898629 0.107078 11 1 0 1.539722 -1.292369 -1.373473 12 6 0 0.720183 1.119562 -0.296784 13 1 0 1.193763 2.068966 -0.066104 14 1 0 0.662880 1.033898 -1.376229 15 1 0 1.861420 0.129087 1.296414 16 1 0 -1.861420 0.129088 -1.296414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507676 0.000000 3 H 1.085753 2.132212 0.000000 4 H 1.084354 2.141919 1.752036 0.000000 5 C 2.505799 1.315737 3.265522 2.658038 0.000000 6 H 3.486120 2.091431 4.155601 3.725340 1.073474 7 H 2.765559 2.091876 3.623185 2.486036 1.074373 8 C 3.468880 3.570018 4.425915 3.734806 3.767718 9 C 2.527705 3.134737 3.440954 2.675213 3.570018 10 H 4.357720 4.405741 5.365053 4.438290 4.344994 11 H 3.703287 3.515550 4.565401 4.221828 3.810473 12 C 1.557875 2.527705 2.167081 2.172366 3.468880 13 H 2.167081 3.440954 2.391183 2.568816 4.425915 14 H 2.172366 2.675213 2.568816 3.055105 3.734806 15 H 2.940234 3.752457 3.822425 2.682749 4.024632 16 H 2.195846 1.077132 2.462793 3.065648 2.072388 6 7 8 9 10 6 H 0.000000 7 H 1.824789 0.000000 8 C 4.344994 3.810473 0.000000 9 C 4.405741 3.515550 1.315737 0.000000 10 H 4.839489 4.198799 1.073474 2.091431 0.000000 11 H 4.198799 4.126583 1.074373 2.091876 1.824789 12 C 4.357720 3.703287 2.505799 1.507676 3.486120 13 H 5.365053 4.565401 3.265522 2.132212 4.155601 14 H 4.438290 4.221828 2.658038 2.141919 3.725340 15 H 4.938572 3.687037 2.072388 1.077132 2.415623 16 H 2.415623 3.041763 4.024632 3.752457 4.938572 11 12 13 14 15 11 H 0.000000 12 C 2.765559 0.000000 13 H 3.623185 1.085753 0.000000 14 H 2.486036 1.084354 1.752036 0.000000 15 H 3.041763 2.195846 2.462793 3.065648 0.000000 16 H 3.687037 2.940234 3.822425 2.682749 4.536771 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1204912 2.5649240 1.9344847 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0637386076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690770688 A.U. after 10 cycles Convg = 0.2474D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D+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= 5.26D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 6.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-10 3.56D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.29D-15 1.46D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.34 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 -0.000007729 -0.000116413 -0.000025306 2 6 -0.000119661 -0.000397194 0.000074208 3 1 0.000000957 -0.000010143 -0.000007394 4 1 -0.000005230 -0.000004781 -0.000005084 5 6 -0.000590646 0.000488476 0.000168450 6 1 -0.000061707 0.000022333 0.000015892 7 1 -0.000144657 0.000110901 -0.000139377 8 6 0.000590646 0.000488476 -0.000168450 9 6 0.000119660 -0.000397194 -0.000074208 10 1 0.000061707 0.000022333 -0.000015892 11 1 0.000144657 0.000110901 0.000139378 12 6 0.000007729 -0.000116413 0.000025306 13 1 -0.000000957 -0.000010143 0.000007394 14 1 0.000005230 -0.000004781 0.000005084 15 1 -0.000075133 -0.000093179 -0.000139109 16 1 0.000075133 -0.000093179 0.000139109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590646 RMS 0.000193521 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 10.36990 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720618 1.115556 0.295058 2 6 0 -1.542801 -0.011088 -0.277385 3 1 0 -1.193941 2.064491 0.061429 4 1 0 -0.666189 1.032097 1.374885 5 6 0 -1.873668 -1.108366 0.368862 6 1 0 -2.442121 -1.890600 -0.097262 7 1 0 -1.585182 -1.272926 1.390729 8 6 0 1.873668 -1.108366 -0.368862 9 6 0 1.542801 -0.011088 0.277385 10 1 0 2.442120 -1.890601 0.097262 11 1 0 1.585181 -1.272927 -1.390729 12 6 0 0.720619 1.115556 -0.295058 13 1 0 1.193942 2.064491 -0.061429 14 1 0 0.666190 1.032097 -1.374885 15 1 0 1.841425 0.113356 1.304866 16 1 0 -1.841425 0.113357 -1.304866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507648 0.000000 3 H 1.085862 2.131789 0.000000 4 H 1.084415 2.141653 1.752007 0.000000 5 C 2.506152 1.315723 3.259381 2.655498 0.000000 6 H 3.486325 2.091360 4.150407 3.723346 1.073453 7 H 2.766372 2.092041 3.613650 2.481518 1.074484 8 C 3.480939 3.589518 4.434230 3.751415 3.819262 9 C 2.528380 3.135076 3.441573 2.678130 3.589518 10 H 4.367953 4.421823 5.372614 4.453771 4.394506 11 H 3.723364 3.551907 4.579371 4.246225 3.884183 12 C 1.557370 2.528380 2.166357 2.172306 3.480939 13 H 2.166357 3.441573 2.391042 2.566890 4.434230 14 H 2.172306 2.678130 2.566890 3.055564 3.751415 15 H 2.930560 3.737912 3.816610 2.671539 4.021271 16 H 2.195534 1.077210 2.468384 3.066974 2.072440 6 7 8 9 10 6 H 0.000000 7 H 1.824824 0.000000 8 C 4.394506 3.884183 0.000000 9 C 4.421823 3.551907 1.315723 0.000000 10 H 4.888113 4.274779 1.073453 2.091360 0.000000 11 H 4.274779 4.217548 1.074484 2.092041 1.824824 12 C 4.367953 3.723364 2.506152 1.507648 3.486325 13 H 5.372614 4.579371 3.259381 2.131789 4.150407 14 H 4.453771 4.246225 2.655498 2.141653 3.723346 15 H 4.932603 3.697403 2.072440 1.077210 2.415571 16 H 2.415571 3.041985 4.021271 3.737912 4.932603 11 12 13 14 15 11 H 0.000000 12 C 2.766372 0.000000 13 H 3.613650 1.085862 0.000000 14 H 2.481518 1.084415 1.752007 0.000000 15 H 3.041985 2.195534 2.468385 3.066974 0.000000 16 H 3.697403 2.930560 3.816610 2.671539 4.513766 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1569454 2.5281416 1.9210229 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8120792269 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690885491 A.U. after 10 cycles Convg = 0.2639D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D+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= 5.14D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 6.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 3.99D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.21D-15 1.38D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015566 -0.000084548 -0.000046228 2 6 -0.000106699 -0.000425032 0.000070874 3 1 0.000001639 -0.000011060 -0.000012235 4 1 -0.000008743 0.000000556 -0.000010721 5 6 -0.000471297 0.000488416 0.000165984 6 1 -0.000050964 0.000014902 0.000019629 7 1 -0.000138565 0.000120784 -0.000181977 8 6 0.000471297 0.000488416 -0.000165984 9 6 0.000106699 -0.000425032 -0.000070874 10 1 0.000050964 0.000014902 -0.000019629 11 1 0.000138565 0.000120784 0.000181977 12 6 0.000015566 -0.000084548 0.000046228 13 1 -0.000001639 -0.000011060 0.000012235 14 1 0.000008743 0.000000556 0.000010721 15 1 -0.000081616 -0.000104019 -0.000179347 16 1 0.000081616 -0.000104019 0.000179347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488416 RMS 0.000184282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 10.68405 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721381 1.112051 0.292478 2 6 0 -1.541789 -0.016654 -0.278400 3 1 0 -1.194665 2.059920 0.053962 4 1 0 -0.671005 1.032418 1.372856 5 6 0 -1.897102 -1.099811 0.378575 6 1 0 -2.464751 -1.883403 -0.086208 7 1 0 -1.630635 -1.250959 1.408563 8 6 0 1.897102 -1.099811 -0.378575 9 6 0 1.541789 -0.016654 0.278400 10 1 0 2.464750 -1.883404 0.086208 11 1 0 1.630635 -1.250960 -1.408563 12 6 0 0.721382 1.112051 -0.292478 13 1 0 1.194666 2.059919 -0.053962 14 1 0 0.671005 1.032418 -1.372856 15 1 0 1.819312 0.094578 1.313354 16 1 0 -1.819312 0.094578 -1.313354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507629 0.000000 3 H 1.085975 2.131459 0.000000 4 H 1.084479 2.141370 1.751987 0.000000 5 C 2.506405 1.315710 3.253104 2.652981 0.000000 6 H 3.486472 2.091303 4.145185 3.721345 1.073436 7 H 2.766985 2.092188 3.603739 2.477090 1.074582 8 C 3.492721 3.606832 4.441848 3.769494 3.869013 9 C 2.529054 3.133446 3.442486 2.682321 3.606832 10 H 4.377983 4.435093 5.379792 4.471067 4.441312 11 H 3.742905 3.586789 4.591647 4.271727 3.957478 12 C 1.556836 2.529054 2.165574 2.172193 3.492721 13 H 2.165574 3.442486 2.391767 2.563649 4.441848 14 H 2.172193 2.682321 2.563649 3.056130 3.769494 15 H 2.921055 3.720626 3.812177 2.661722 4.013990 16 H 2.195313 1.077274 2.474329 3.068204 2.072496 6 7 8 9 10 6 H 0.000000 7 H 1.824849 0.000000 8 C 4.441312 3.957478 0.000000 9 C 4.435093 3.586789 1.315710 0.000000 10 H 4.932515 4.349803 1.073436 2.091303 0.000000 11 H 4.349803 4.309534 1.074582 2.092188 1.824849 12 C 4.377983 3.742905 2.506405 1.507629 3.486472 13 H 5.379792 4.591647 3.253104 2.131459 4.145185 14 H 4.471067 4.271727 2.652981 2.141370 3.721345 15 H 4.921826 3.704277 2.072496 1.077274 2.415552 16 H 2.415552 3.042187 4.013990 3.720626 4.921826 11 12 13 14 15 11 H 0.000000 12 C 2.766985 0.000000 13 H 3.603739 1.085975 0.000000 14 H 2.477090 1.084479 1.751987 0.000000 15 H 3.042187 2.195313 2.474329 3.068204 0.000000 16 H 3.704277 2.921055 3.812177 2.661722 4.487670 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1932619 2.4941568 1.9085955 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5843551139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690989209 A.U. after 10 cycles Convg = 0.2622D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D+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= 5.02D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-07 6.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.92D-10 3.95D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-15 1.30D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 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 -0.000020497 -0.000060551 -0.000057406 2 6 -0.000101754 -0.000439423 0.000069835 3 1 0.000003984 -0.000014467 -0.000014089 4 1 -0.000011273 0.000003692 -0.000017985 5 6 -0.000382810 0.000483832 0.000159878 6 1 -0.000042348 0.000010700 0.000023627 7 1 -0.000132433 0.000126165 -0.000220026 8 6 0.000382811 0.000483832 -0.000159878 9 6 0.000101753 -0.000439423 -0.000069836 10 1 0.000042348 0.000010700 -0.000023627 11 1 0.000132433 0.000126165 0.000220026 12 6 0.000020497 -0.000060551 0.000057405 13 1 -0.000003984 -0.000014467 0.000014089 14 1 0.000011273 0.000003692 0.000017985 15 1 -0.000084996 -0.000109947 -0.000215604 16 1 0.000084996 -0.000109947 0.000215604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483832 RMS 0.000179458 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 10.99828 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722365 1.108923 0.289299 2 6 0 -1.539998 -0.022908 -0.279346 3 1 0 -1.195775 2.055242 0.044449 4 1 0 -0.676869 1.034357 1.370320 5 6 0 -1.919655 -1.090986 0.388588 6 1 0 -2.485699 -1.876816 -0.074334 7 1 0 -1.675918 -1.227000 1.426372 8 6 0 1.919655 -1.090987 -0.388588 9 6 0 1.539998 -0.022908 0.279346 10 1 0 2.485699 -1.876817 0.074334 11 1 0 1.675918 -1.227000 -1.426372 12 6 0 0.722365 1.108923 -0.289299 13 1 0 1.195776 2.055242 -0.044449 14 1 0 0.676870 1.034357 -1.370320 15 1 0 1.795652 0.073415 1.321454 16 1 0 -1.795652 0.073416 -1.321454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507621 0.000000 3 H 1.086089 2.131206 0.000000 4 H 1.084544 2.141075 1.751971 0.000000 5 C 2.506584 1.315700 3.246719 2.650547 0.000000 6 H 3.486576 2.091257 4.139939 3.719385 1.073421 7 H 2.767442 2.092317 3.593517 2.472848 1.074664 8 C 3.504198 3.622420 4.448840 3.788507 3.917180 9 C 2.529709 3.130258 3.443594 2.687478 3.622420 10 H 4.387770 4.446156 5.386579 4.489583 4.485914 11 H 3.761891 3.620445 4.602505 4.297771 4.029978 12 C 1.556285 2.529709 2.164757 2.172039 3.504198 13 H 2.164757 3.443594 2.393202 2.559409 4.448840 14 H 2.172039 2.687478 2.559409 3.056749 3.788507 15 H 2.911706 3.701136 3.808808 2.653142 4.003696 16 H 2.195164 1.077324 2.480561 3.069321 2.072548 6 7 8 9 10 6 H 0.000000 7 H 1.824864 0.000000 8 C 4.485914 4.029978 0.000000 9 C 4.446156 3.620445 1.315700 0.000000 10 H 4.973621 4.423723 1.073421 2.091257 0.000000 11 H 4.423723 4.401472 1.074664 2.092317 1.824864 12 C 4.387770 3.761891 2.506584 1.507621 3.486576 13 H 5.386579 4.602505 3.246719 2.131206 4.139939 14 H 4.489583 4.297771 2.650547 2.141075 3.719385 15 H 4.907301 3.708623 2.072548 1.077324 2.415550 16 H 2.415550 3.042363 4.003696 3.701136 4.907301 11 12 13 14 15 11 H 0.000000 12 C 2.767442 0.000000 13 H 3.593517 1.086089 0.000000 14 H 2.472848 1.084544 1.751971 0.000000 15 H 3.042363 2.195164 2.480561 3.069321 0.000000 16 H 3.708623 2.911706 3.808808 2.653142 4.458972 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.2299151 2.4624997 1.8969728 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3770364660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691084639 A.U. after 10 cycles Convg = 0.2511D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D+01 2.31D+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= 4.90D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 6.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.80D-10 3.81D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.84D-15 1.35D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.53 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 -0.000023368 -0.000043332 -0.000062244 2 6 -0.000101616 -0.000444080 0.000070868 3 1 0.000006757 -0.000018614 -0.000014158 4 1 -0.000012904 0.000005319 -0.000024930 5 6 -0.000317217 0.000476202 0.000150802 6 1 -0.000035633 0.000008689 0.000027157 7 1 -0.000125182 0.000127399 -0.000251028 8 6 0.000317217 0.000476202 -0.000150802 9 6 0.000101616 -0.000444080 -0.000070868 10 1 0.000035633 0.000008689 -0.000027157 11 1 0.000125182 0.000127398 0.000251029 12 6 0.000023368 -0.000043332 0.000062244 13 1 -0.000006757 -0.000018614 0.000014158 14 1 0.000012904 0.000005319 0.000024930 15 1 -0.000084963 -0.000111581 -0.000245341 16 1 0.000084963 -0.000111581 0.000245341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476202 RMS 0.000176453 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.31258 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723483 1.106046 0.285730 2 6 0 -1.537645 -0.029689 -0.280110 3 1 0 -1.197133 2.050436 0.033520 4 1 0 -0.683406 1.037462 1.367424 5 6 0 -1.941533 -1.081918 0.398673 6 1 0 -2.505418 -1.870620 -0.061960 7 1 0 -1.720990 -1.201474 1.443717 8 6 0 1.941532 -1.081918 -0.398673 9 6 0 1.537644 -0.029690 0.280110 10 1 0 2.505418 -1.870621 0.061960 11 1 0 1.720990 -1.201475 -1.443717 12 6 0 0.723483 1.106046 -0.285730 13 1 0 1.197134 2.050436 -0.033520 14 1 0 0.683407 1.037462 -1.367424 15 1 0 1.770919 0.050423 1.328855 16 1 0 -1.770919 0.050423 -1.328855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507623 0.000000 3 H 1.086199 2.131017 0.000000 4 H 1.084607 2.140771 1.751951 0.000000 5 C 2.506708 1.315696 3.240233 2.648232 0.000000 6 H 3.486649 2.091220 4.134660 3.717501 1.073407 7 H 2.767779 2.092432 3.583016 2.468853 1.074732 8 C 3.515381 3.636745 4.455296 3.808041 3.964083 9 C 2.530341 3.125900 3.444814 2.693350 3.636745 10 H 4.397320 4.455603 5.392994 4.508856 4.528885 11 H 3.780355 3.653185 4.612222 4.323941 4.101556 12 C 1.555724 2.530341 2.163923 2.171856 3.515381 13 H 2.163923 3.444814 2.395205 2.554445 4.455296 14 H 2.171856 2.693350 2.554445 3.057380 3.808041 15 H 2.902497 3.679916 3.806216 2.645647 3.991207 16 H 2.195073 1.077359 2.487036 3.070317 2.072597 6 7 8 9 10 6 H 0.000000 7 H 1.824869 0.000000 8 C 4.528885 4.101556 0.000000 9 C 4.455603 3.653185 1.315696 0.000000 10 H 5.012368 4.496613 1.073407 2.091220 0.000000 11 H 4.496613 4.492716 1.074732 2.092432 1.824869 12 C 4.397320 3.780355 2.506708 1.507623 3.486649 13 H 5.392994 4.612222 3.240233 2.131017 4.134660 14 H 4.508856 4.323941 2.648232 2.140771 3.717501 15 H 4.889973 3.711316 2.072597 1.077359 2.415558 16 H 2.415558 3.042514 3.991207 3.679916 4.889973 11 12 13 14 15 11 H 0.000000 12 C 2.767779 0.000000 13 H 3.583016 1.086199 0.000000 14 H 2.468853 1.084607 1.751951 0.000000 15 H 3.042514 2.195073 2.487036 3.070317 0.000000 16 H 3.711316 2.902497 3.806216 2.645647 4.428097 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.2674399 2.4326730 1.8859191 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1861441928 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691173434 A.U. after 10 cycles Convg = 0.2407D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.28D+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= 4.77D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 6.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-10 3.87D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-15 1.44D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024765 -0.000031316 -0.000063177 2 6 -0.000104398 -0.000442636 0.000073619 3 1 0.000009252 -0.000022425 -0.000013265 4 1 -0.000013760 0.000005981 -0.000030580 5 6 -0.000266874 0.000467036 0.000139300 6 1 -0.000030507 0.000007921 0.000029846 7 1 -0.000116564 0.000125404 -0.000275213 8 6 0.000266875 0.000467036 -0.000139301 9 6 0.000104397 -0.000442637 -0.000073619 10 1 0.000030507 0.000007921 -0.000029846 11 1 0.000116564 0.000125404 0.000275213 12 6 0.000024765 -0.000031316 0.000063177 13 1 -0.000009252 -0.000022425 0.000013265 14 1 0.000013760 0.000005981 0.000030580 15 1 -0.000081960 -0.000109963 -0.000268638 16 1 0.000081960 -0.000109963 0.000268638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467036 RMS 0.000173976 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 11.62690 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724672 1.103317 0.281926 2 6 0 -1.534900 -0.036880 -0.280611 3 1 0 -1.198636 2.045479 0.021643 4 1 0 -0.690342 1.041383 1.364277 5 6 0 -1.962922 -1.072614 0.408675 6 1 0 -2.524285 -1.864636 -0.049303 7 1 0 -1.765861 -1.174687 1.460300 8 6 0 1.962921 -1.072615 -0.408675 9 6 0 1.534900 -0.036880 0.280611 10 1 0 2.524284 -1.864637 0.049303 11 1 0 1.765860 -1.174688 -1.460300 12 6 0 0.724673 1.103317 -0.281926 13 1 0 1.198637 2.045479 -0.021643 14 1 0 0.690342 1.041383 -1.364277 15 1 0 1.745469 0.026011 1.335341 16 1 0 -1.745469 0.026012 -1.335341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507636 0.000000 3 H 1.086305 2.130880 0.000000 4 H 1.084665 2.140464 1.751925 0.000000 5 C 2.506791 1.315699 3.233641 2.646057 0.000000 6 H 3.486699 2.091191 4.129332 3.715711 1.073393 7 H 2.768021 2.092540 3.572247 2.465143 1.074787 8 C 3.526297 3.650192 4.461292 3.827813 4.010025 9 C 2.530952 3.120680 3.446086 2.699756 3.650192 10 H 4.406653 4.463913 5.399066 4.528568 4.570718 11 H 3.798344 3.685281 4.621025 4.349958 4.172206 12 C 1.555163 2.530952 2.163086 2.171655 3.526297 13 H 2.163086 3.446086 2.397664 2.548965 4.461292 14 H 2.171655 2.699756 2.548965 3.057989 3.827813 15 H 2.893418 3.657332 3.804183 2.639127 3.977166 16 H 2.195032 1.077381 2.493728 3.071190 2.072645 6 7 8 9 10 6 H 0.000000 7 H 1.824867 0.000000 8 C 4.570718 4.172206 0.000000 9 C 4.463913 3.685281 1.315699 0.000000 10 H 5.049532 4.568620 1.073393 2.091191 0.000000 11 H 4.568620 4.582899 1.074787 2.092540 1.824867 12 C 4.406653 3.798344 2.506791 1.507636 3.486699 13 H 5.399066 4.621025 3.233641 2.130880 4.129332 14 H 4.528568 4.349958 2.646057 2.140464 3.715711 15 H 4.870584 3.713048 2.072645 1.077381 2.415574 16 H 2.415574 3.042648 3.977166 3.657332 4.870584 11 12 13 14 15 11 H 0.000000 12 C 2.768021 0.000000 13 H 3.572247 1.086305 0.000000 14 H 2.465143 1.084665 1.751925 0.000000 15 H 3.042648 2.195032 2.493728 3.071190 0.000000 16 H 3.713048 2.893418 3.804183 2.639127 4.395360 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3063181 2.4042597 1.8752383 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0081989534 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691256439 A.U. after 10 cycles Convg = 0.2371D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D+01 2.26D+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 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 7.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-10 3.88D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-15 1.49D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025100 -0.000022908 -0.000061660 2 6 -0.000109138 -0.000437416 0.000077592 3 1 0.000011245 -0.000025505 -0.000011851 4 1 -0.000013995 0.000006034 -0.000034768 5 6 -0.000225547 0.000456979 0.000125749 6 1 -0.000026554 0.000007772 0.000031641 7 1 -0.000106666 0.000121043 -0.000293944 8 6 0.000225547 0.000456979 -0.000125749 9 6 0.000109138 -0.000437416 -0.000077592 10 1 0.000026554 0.000007772 -0.000031641 11 1 0.000106666 0.000121043 0.000293944 12 6 0.000025100 -0.000022908 0.000061660 13 1 -0.000011245 -0.000025505 0.000011851 14 1 0.000013995 0.000006034 0.000034769 15 1 -0.000076639 -0.000105999 -0.000286698 16 1 0.000076639 -0.000105999 0.000286698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456979 RMS 0.000171464 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 11.94124 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725891 1.100660 0.277996 2 6 0 -1.531894 -0.044395 -0.280798 3 1 0 -1.200213 2.040351 0.009149 4 1 0 -0.697486 1.045868 1.360956 5 6 0 -1.983965 -1.063077 0.418493 6 1 0 -2.542584 -1.858731 -0.036507 7 1 0 -1.810548 -1.146849 1.475931 8 6 0 1.983965 -1.063078 -0.418493 9 6 0 1.531894 -0.044395 0.280798 10 1 0 2.542583 -1.858732 0.036507 11 1 0 1.810548 -1.146850 -1.475931 12 6 0 0.725891 1.100660 -0.277996 13 1 0 1.200214 2.040351 -0.009149 14 1 0 0.697486 1.045868 -1.360956 15 1 0 1.719560 0.000473 1.340772 16 1 0 -1.719560 0.000474 -1.340772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507661 0.000000 3 H 1.086407 2.130785 0.000000 4 H 1.084718 2.140156 1.751889 0.000000 5 C 2.506841 1.315709 3.226933 2.644034 0.000000 6 H 3.486729 2.091169 4.123940 3.714026 1.073380 7 H 2.768182 2.092642 3.561209 2.461734 1.074834 8 C 3.536973 3.663050 4.466894 3.847632 4.055245 9 C 2.531551 3.114833 3.447371 2.706575 3.663050 10 H 4.415795 4.471450 5.404824 4.548507 4.611791 11 H 3.815899 3.716943 4.629082 4.375635 4.241956 12 C 1.554606 2.531551 2.162256 2.171444 3.536973 13 H 2.162256 3.447371 2.400497 2.543118 4.466894 14 H 2.171444 2.706575 2.543118 3.058555 3.847632 15 H 2.884464 3.633656 3.802551 2.633509 3.962050 16 H 2.195039 1.077393 2.500621 3.071940 2.072694 6 7 8 9 10 6 H 0.000000 7 H 1.824862 0.000000 8 C 4.611791 4.241956 0.000000 9 C 4.471450 3.716943 1.315709 0.000000 10 H 5.085691 4.639878 1.073380 2.091169 0.000000 11 H 4.639878 4.671812 1.074834 2.092642 1.824862 12 C 4.415795 3.815899 2.506841 1.507661 3.486729 13 H 5.404824 4.629082 3.226933 2.130785 4.123940 14 H 4.548507 4.375635 2.644034 2.140156 3.714026 15 H 4.849681 3.714335 2.072694 1.077393 2.415598 16 H 2.415598 3.042769 3.962050 3.633656 4.849681 11 12 13 14 15 11 H 0.000000 12 C 2.768182 0.000000 13 H 3.561209 1.086407 0.000000 14 H 2.461734 1.084718 1.751889 0.000000 15 H 3.042769 2.195039 2.500621 3.071940 0.000000 16 H 3.714335 2.884464 3.802551 2.633509 4.360988 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3469442 2.3769470 1.8647834 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8404876445 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691333912 A.U. after 10 cycles Convg = 0.2417D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D+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= 4.51D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-05 9.97D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 7.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.85D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.97D-15 1.53D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.70 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 -0.000024642 -0.000016790 -0.000058425 2 6 -0.000115419 -0.000429476 0.000082260 3 1 0.000012751 -0.000027811 -0.000010103 4 1 -0.000013746 0.000005678 -0.000037684 5 6 -0.000188549 0.000445892 0.000110304 6 1 -0.000023359 0.000007890 0.000032623 7 1 -0.000095601 0.000114893 -0.000308630 8 6 0.000188549 0.000445892 -0.000110304 9 6 0.000115419 -0.000429476 -0.000082261 10 1 0.000023359 0.000007890 -0.000032623 11 1 0.000095601 0.000114893 0.000308630 12 6 0.000024642 -0.000016790 0.000058424 13 1 -0.000012751 -0.000027811 0.000010103 14 1 0.000013746 0.000005678 0.000037684 15 1 -0.000069538 -0.000100275 -0.000300792 16 1 0.000069538 -0.000100276 0.000300792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445892 RMS 0.000168658 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.25559 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727111 1.098018 0.274013 2 6 0 -1.528722 -0.052173 -0.280634 3 1 0 -1.201815 2.035037 -0.003726 4 1 0 -0.704706 1.050734 1.357517 5 6 0 -2.004770 -1.053308 0.428060 6 1 0 -2.560526 -1.852806 -0.023666 7 1 0 -1.855061 -1.118112 1.490482 8 6 0 2.004769 -1.053308 -0.428060 9 6 0 1.528722 -0.052174 0.280634 10 1 0 2.560525 -1.852807 0.023666 11 1 0 1.855061 -1.118112 -1.490482 12 6 0 0.727111 1.098017 -0.274013 13 1 0 1.201815 2.035037 0.003726 14 1 0 0.704707 1.050734 -1.357517 15 1 0 1.693389 -0.025979 1.345050 16 1 0 -1.693389 -0.025978 -1.345050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507698 0.000000 3 H 1.086503 2.130726 0.000000 4 H 1.084767 2.139847 1.751842 0.000000 5 C 2.506859 1.315727 3.220101 2.642167 0.000000 6 H 3.486744 2.091155 4.118473 3.712449 1.073367 7 H 2.768266 2.092743 3.549892 2.458636 1.074873 8 C 3.547433 3.675536 4.472150 3.867369 4.099920 9 C 2.532146 3.108534 3.448643 2.713722 3.675536 10 H 4.424770 4.478484 5.410294 4.568528 4.652381 11 H 3.833052 3.748326 4.636517 4.400841 4.310835 12 C 1.554057 2.532146 2.161439 2.171227 3.547433 13 H 2.161439 3.448643 2.403642 2.537012 4.472150 14 H 2.171227 2.713722 2.537012 3.059062 3.867369 15 H 2.875640 3.609090 3.801209 2.628750 3.946220 16 H 2.195091 1.077397 2.507705 3.072568 2.072748 6 7 8 9 10 6 H 0.000000 7 H 1.824855 0.000000 8 C 4.652381 4.310835 0.000000 9 C 4.478484 3.748326 1.315727 0.000000 10 H 5.121269 4.710491 1.073367 2.091155 0.000000 11 H 4.710491 4.759323 1.074873 2.092743 1.824855 12 C 4.424770 3.833052 2.506859 1.507698 3.486744 13 H 5.410294 4.636517 3.220101 2.130726 4.118473 14 H 4.568528 4.400841 2.642167 2.139847 3.712449 15 H 4.827677 3.715562 2.072748 1.077397 2.415632 16 H 2.415632 3.042882 3.946220 3.609090 4.827677 11 12 13 14 15 11 H 0.000000 12 C 2.768266 0.000000 13 H 3.549892 1.086503 0.000000 14 H 2.458636 1.084767 1.751842 0.000000 15 H 3.042882 2.195091 2.507705 3.072568 0.000000 16 H 3.715562 2.875640 3.801209 2.628750 4.325148 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3896376 2.3505062 1.8544464 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6809424677 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691405648 A.U. after 10 cycles Convg = 0.2494D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.21D+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= 4.38D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-05 9.72D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 7.63D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 4.01D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.63D-15 1.56D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023541 -0.000011996 -0.000053757 2 6 -0.000123116 -0.000419049 0.000087140 3 1 0.000013850 -0.000029401 -0.000008078 4 1 -0.000013100 0.000005019 -0.000039557 5 6 -0.000152461 0.000433200 0.000092923 6 1 -0.000020576 0.000008078 0.000032867 7 1 -0.000083402 0.000107253 -0.000320285 8 6 0.000152462 0.000433200 -0.000092923 9 6 0.000123115 -0.000419049 -0.000087140 10 1 0.000020576 0.000008078 -0.000032867 11 1 0.000083402 0.000107253 0.000320285 12 6 0.000023541 -0.000011996 0.000053757 13 1 -0.000013850 -0.000029401 0.000008078 14 1 0.000013100 0.000005019 0.000039557 15 1 -0.000061000 -0.000093103 -0.000311819 16 1 0.000061000 -0.000093103 0.000311819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433200 RMS 0.000165403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.56993 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728311 1.095344 0.270036 2 6 0 -1.525464 -0.060168 -0.280093 3 1 0 -1.203405 2.029526 -0.016801 4 1 0 -0.711903 1.055840 1.354003 5 6 0 -2.025417 -1.043306 0.437329 6 1 0 -2.578277 -1.846784 -0.010846 7 1 0 -1.899400 -1.088592 1.503862 8 6 0 2.025416 -1.043306 -0.437329 9 6 0 1.525464 -0.060169 0.280093 10 1 0 2.578276 -1.846785 0.010846 11 1 0 1.899399 -1.088593 -1.503862 12 6 0 0.728311 1.095344 -0.270036 13 1 0 1.203406 2.029526 0.016801 14 1 0 0.711904 1.055840 -1.354003 15 1 0 1.667119 -0.053178 1.348110 16 1 0 -1.667119 -0.053178 -1.348110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507748 0.000000 3 H 1.086594 2.130696 0.000000 4 H 1.084811 2.139539 1.751783 0.000000 5 C 2.506849 1.315754 3.213134 2.640459 0.000000 6 H 3.486744 2.091149 4.112917 3.710982 1.073356 7 H 2.768276 2.092840 3.538289 2.455849 1.074906 8 C 3.557696 3.687822 4.477101 3.886928 4.144186 9 C 2.532748 3.101930 3.449884 2.721134 3.687822 10 H 4.433601 4.485234 5.415502 4.588527 4.692702 11 H 3.849825 3.779544 4.643427 4.425482 4.378865 12 C 1.553520 2.532748 2.160637 2.171009 3.557696 13 H 2.160637 3.449884 2.407046 2.530728 4.477101 14 H 2.171009 2.721134 2.530728 3.059498 3.886928 15 H 2.866955 3.583808 3.800072 2.624824 3.929973 16 H 2.195190 1.077392 2.514969 3.073072 2.072806 6 7 8 9 10 6 H 0.000000 7 H 1.824848 0.000000 8 C 4.692702 4.378865 0.000000 9 C 4.485234 3.779544 1.315754 0.000000 10 H 5.156598 4.780537 1.073356 2.091149 0.000000 11 H 4.780537 4.845336 1.074906 2.092840 1.824848 12 C 4.433601 3.849825 2.506849 1.507748 3.486744 13 H 5.415502 4.643427 3.213134 2.130696 4.112917 14 H 4.588527 4.425482 2.640459 2.139539 3.710982 15 H 4.804910 3.717041 2.072806 1.077392 2.415679 16 H 2.415679 3.042989 3.929973 3.583808 4.804910 11 12 13 14 15 11 H 0.000000 12 C 2.768276 0.000000 13 H 3.538289 1.086594 0.000000 14 H 2.455849 1.084811 1.751783 0.000000 15 H 3.042989 2.195190 2.514969 3.073072 0.000000 16 H 3.717041 2.866955 3.800072 2.624824 4.287976 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4346728 2.3247617 1.8441444 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5278911491 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691471055 A.U. after 10 cycles Convg = 0.2504D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D+01 2.18D+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= 4.25D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-05 9.48D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.05D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-15 1.54D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.80 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 -0.000021867 -0.000007858 -0.000047708 2 6 -0.000132236 -0.000405941 0.000091811 3 1 0.000014604 -0.000030309 -0.000005779 4 1 -0.000012103 0.000004107 -0.000040535 5 6 -0.000114778 0.000418163 0.000073438 6 1 -0.000017944 0.000008208 0.000032393 7 1 -0.000070034 0.000098243 -0.000329440 8 6 0.000114778 0.000418163 -0.000073438 9 6 0.000132236 -0.000405941 -0.000091811 10 1 0.000017944 0.000008208 -0.000032393 11 1 0.000070034 0.000098243 0.000329440 12 6 0.000021867 -0.000007858 0.000047708 13 1 -0.000014604 -0.000030309 0.000005779 14 1 0.000012103 0.000004107 0.000040535 15 1 -0.000051207 -0.000084615 -0.000320216 16 1 0.000051207 -0.000084615 0.000320216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418163 RMS 0.000161602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.88427 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729475 1.092598 0.266114 2 6 0 -1.522195 -0.068337 -0.279159 3 1 0 -1.204957 2.023809 -0.029917 4 1 0 -0.718988 1.061058 1.350457 5 6 0 -2.045978 -1.033071 0.446263 6 1 0 -2.595987 -1.840595 0.001895 7 1 0 -1.943554 -1.058396 1.516007 8 6 0 2.045977 -1.033071 -0.446263 9 6 0 1.522195 -0.068338 0.279159 10 1 0 2.595986 -1.840596 -0.001895 11 1 0 1.943554 -1.058397 -1.516007 12 6 0 0.729475 1.092598 -0.266114 13 1 0 1.204957 2.023809 0.029917 14 1 0 0.718988 1.061058 -1.350457 15 1 0 1.640907 -0.080972 1.349904 16 1 0 -1.640908 -0.080972 -1.349904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507812 0.000000 3 H 1.086679 2.130689 0.000000 4 H 1.084851 2.139233 1.751710 0.000000 5 C 2.506811 1.315787 3.206022 2.638909 0.000000 6 H 3.486732 2.091152 4.107261 3.709627 1.073344 7 H 2.768212 2.092936 3.526386 2.453376 1.074935 8 C 3.567784 3.700066 4.481789 3.906227 4.188162 9 C 2.533369 3.095161 3.451081 2.728756 3.700066 10 H 4.442313 4.491902 5.420477 4.608416 4.732945 11 H 3.866241 3.810699 4.649901 4.449475 4.446066 12 C 1.552998 2.533369 2.159854 2.170793 3.567784 13 H 2.159854 3.451081 2.410656 2.524337 4.481789 14 H 2.170793 2.728756 2.524337 3.059854 3.906227 15 H 2.858422 3.557980 3.799073 2.621705 3.913589 16 H 2.195334 1.077380 2.522404 3.073453 2.072870 6 7 8 9 10 6 H 0.000000 7 H 1.824839 0.000000 8 C 4.732945 4.446066 0.000000 9 C 4.491902 3.810699 1.315787 0.000000 10 H 5.191974 4.850081 1.073344 2.091152 0.000000 11 H 4.850081 4.929779 1.074935 2.092936 1.824839 12 C 4.442313 3.866241 2.506811 1.507812 3.486732 13 H 5.420477 4.649901 3.206022 2.130689 4.107261 14 H 4.608416 4.449475 2.638909 2.139233 3.709627 15 H 4.781702 3.719047 2.072870 1.077380 2.415742 16 H 2.415742 3.043090 3.913589 3.557980 4.781702 11 12 13 14 15 11 H 0.000000 12 C 2.768212 0.000000 13 H 3.526386 1.086679 0.000000 14 H 2.453376 1.084851 1.751710 0.000000 15 H 3.043090 2.195334 2.522404 3.073453 0.000000 16 H 3.719047 2.858422 3.799073 2.621705 4.249620 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4823118 2.2995605 1.8338048 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3798037607 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691529219 A.U. after 10 cycles Convg = 0.2469D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-05 9.26D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.02D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-15 1.52D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019649 -0.000003906 -0.000040245 2 6 -0.000142800 -0.000389793 0.000095912 3 1 0.000015033 -0.000030502 -0.000003213 4 1 -0.000010775 0.000002980 -0.000040653 5 6 -0.000073609 0.000400022 0.000051648 6 1 -0.000015271 0.000008176 0.000031158 7 1 -0.000055436 0.000087894 -0.000336170 8 6 0.000073609 0.000400022 -0.000051648 9 6 0.000142800 -0.000389793 -0.000095912 10 1 0.000015271 0.000008176 -0.000031158 11 1 0.000055437 0.000087894 0.000336170 12 6 0.000019649 -0.000003906 0.000040245 13 1 -0.000015033 -0.000030502 0.000003213 14 1 0.000010775 0.000002980 0.000040653 15 1 -0.000040256 -0.000074871 -0.000325976 16 1 0.000040256 -0.000074871 0.000325976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400022 RMS 0.000157211 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 13.19861 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730585 1.089735 0.262303 2 6 0 -1.518996 -0.076635 -0.277814 3 1 0 -1.206441 2.017881 -0.042903 4 1 0 -0.725865 1.066252 1.346926 5 6 0 -2.066529 -1.022601 0.454824 6 1 0 -2.613814 -1.834162 0.014492 7 1 0 -1.987510 -1.027638 1.526862 8 6 0 2.066528 -1.022602 -0.454824 9 6 0 1.518996 -0.076635 0.277814 10 1 0 2.613813 -1.834163 -0.014492 11 1 0 1.987509 -1.027638 -1.526862 12 6 0 0.730585 1.089735 -0.262303 13 1 0 1.206442 2.017880 0.042903 14 1 0 0.725866 1.066252 -1.346926 15 1 0 1.614930 -0.109200 1.350400 16 1 0 -1.614930 -0.109200 -1.350400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507892 0.000000 3 H 1.086759 2.130697 0.000000 4 H 1.084887 2.138931 1.751620 0.000000 5 C 2.506746 1.315827 3.198752 2.637524 0.000000 6 H 3.486709 2.091165 4.101491 3.708387 1.073334 7 H 2.768075 2.093028 3.514173 2.451224 1.074958 8 C 3.577720 3.712435 4.486261 3.925185 4.231975 9 C 2.534023 3.088385 3.452226 2.736530 3.712435 10 H 4.450932 4.498706 5.425255 4.628101 4.773310 11 H 3.882321 3.841889 4.656032 4.472744 4.512463 12 C 1.552491 2.534023 2.159088 2.170580 3.577720 13 H 2.159088 3.452226 2.414408 2.517912 4.486261 14 H 2.170580 2.736530 2.517912 3.060124 3.925185 15 H 2.850059 3.531803 3.798144 2.619356 3.897370 16 H 2.195523 1.077360 2.529996 3.073709 2.072939 6 7 8 9 10 6 H 0.000000 7 H 1.824830 0.000000 8 C 4.773310 4.512463 0.000000 9 C 4.498706 3.841889 1.315827 0.000000 10 H 5.227708 4.919190 1.073334 2.091165 0.000000 11 H 4.919190 5.012585 1.074958 2.093028 1.824830 12 C 4.450932 3.882321 2.506746 1.507892 3.486709 13 H 5.425255 4.656032 3.198752 2.130697 4.101491 14 H 4.628101 4.472744 2.637524 2.138931 3.708387 15 H 4.758405 3.721859 2.072939 1.077360 2.415821 16 H 2.415821 3.043185 3.897370 3.531803 4.758405 11 12 13 14 15 11 H 0.000000 12 C 2.768075 0.000000 13 H 3.514173 1.086759 0.000000 14 H 2.451224 1.084887 1.751620 0.000000 15 H 3.043185 2.195523 2.529996 3.073709 0.000000 16 H 3.721859 2.850059 3.798144 2.619356 4.210263 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): 5.5328365 2.2747473 1.8233542 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2350642967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691578962 A.U. after 10 cycles Convg = 0.2507D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-03 1.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 9.05D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 7.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 3.96D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-15 1.51D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.90 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 -0.000016910 0.000000216 -0.000031381 2 6 -0.000154709 -0.000370259 0.000099139 3 1 0.000015102 -0.000029871 -0.000000424 4 1 -0.000009126 0.000001687 -0.000039834 5 6 -0.000027466 0.000378070 0.000027390 6 1 -0.000012407 0.000007865 0.000029060 7 1 -0.000039571 0.000076230 -0.000340113 8 6 0.000027466 0.000378069 -0.000027390 9 6 0.000154708 -0.000370258 -0.000099139 10 1 0.000012407 0.000007865 -0.000029060 11 1 0.000039571 0.000076230 0.000340112 12 6 0.000016911 0.000000216 0.000031381 13 1 -0.000015102 -0.000029871 0.000000424 14 1 0.000009126 0.000001687 0.000039834 15 1 -0.000028234 -0.000063938 -0.000328677 16 1 0.000028234 -0.000063938 0.000328677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378070 RMS 0.000152259 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 13.51295 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001432 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07226 -13.51295 2 -0.07221 -13.19861 3 -0.07215 -12.88427 4 -0.07208 -12.56993 5 -0.07201 -12.25559 6 -0.07193 -11.94124 7 -0.07185 -11.62690 8 -0.07176 -11.31258 9 -0.07167 -10.99828 10 -0.07156 -10.68405 11 -0.07145 -10.36990 12 -0.07132 -10.05583 13 -0.07117 -9.74180 14 -0.07099 -9.42772 15 -0.07077 -9.11356 16 -0.07050 -8.79933 17 -0.07018 -8.48503 18 -0.06980 -8.17070 19 -0.06936 -7.85634 20 -0.06884 -7.54198 21 -0.06823 -7.22762 22 -0.06754 -6.91326 23 -0.06674 -6.59891 24 -0.06584 -6.28457 25 -0.06481 -5.97023 26 -0.06363 -5.65590 27 -0.06230 -5.34157 28 -0.06079 -5.02723 29 -0.05907 -4.71290 30 -0.05712 -4.39858 31 -0.05490 -4.08427 32 -0.05239 -3.77000 33 -0.04954 -3.45580 34 -0.04629 -3.14174 35 -0.04255 -2.82780 36 -0.03822 -2.51386 37 -0.03324 -2.19980 38 -0.02767 -1.88564 39 -0.02166 -1.57143 40 -0.01551 -1.25720 41 -0.00964 -0.94295 42 -0.00465 -0.62867 43 -0.00123 -0.31439 44 0.00000 0.00000 45 -0.00123 0.31439 46 -0.00465 0.62867 47 -0.00964 0.94295 48 -0.01551 1.25720 49 -0.02166 1.57143 50 -0.02767 1.88564 51 -0.03324 2.19980 52 -0.03822 2.51386 53 -0.04255 2.82780 54 -0.04629 3.14174 55 -0.04954 3.45580 56 -0.05239 3.77000 57 -0.05490 4.08427 58 -0.05712 4.39858 59 -0.05907 4.71290 60 -0.06079 5.02723 61 -0.06230 5.34157 62 -0.06363 5.65590 63 -0.06481 5.97023 64 -0.06584 6.28457 65 -0.06674 6.59891 66 -0.06754 6.91326 67 -0.06823 7.22762 68 -0.06884 7.54198 69 -0.06936 7.85634 70 -0.06980 8.17070 71 -0.07018 8.48503 72 -0.07050 8.79933 73 -0.07077 9.11356 74 -0.07099 9.42772 75 -0.07117 9.74180 76 -0.07132 10.05583 77 -0.07145 10.36990 78 -0.07156 10.68405 79 -0.07167 10.99828 80 -0.07176 11.31258 81 -0.07185 11.62691 82 -0.07193 11.94124 83 -0.07201 12.25559 84 -0.07208 12.56993 85 -0.07215 12.88427 86 -0.07221 13.19861 87 -0.07226 13.51295 -------------------------------------------------------------------------- Total number of points: 86 Total number of gradient calculations: 87 Total number of Hessian calculations: 87 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730585 1.089735 0.262303 2 6 0 -1.518996 -0.076635 -0.277814 3 1 0 -1.206441 2.017881 -0.042903 4 1 0 -0.725865 1.066252 1.346926 5 6 0 -2.066529 -1.022601 0.454824 6 1 0 -2.613814 -1.834162 0.014492 7 1 0 -1.987510 -1.027638 1.526862 8 6 0 2.066528 -1.022602 -0.454824 9 6 0 1.518996 -0.076635 0.277814 10 1 0 2.613813 -1.834163 -0.014492 11 1 0 1.987509 -1.027638 -1.526862 12 6 0 0.730585 1.089735 -0.262303 13 1 0 1.206442 2.017880 0.042903 14 1 0 0.725866 1.066252 -1.346926 15 1 0 1.614930 -0.109200 1.350400 16 1 0 -1.614930 -0.109200 -1.350400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507892 0.000000 3 H 1.086759 2.130697 0.000000 4 H 1.084887 2.138931 1.751620 0.000000 5 C 2.506746 1.315827 3.198752 2.637524 0.000000 6 H 3.486709 2.091165 4.101491 3.708387 1.073334 7 H 2.768075 2.093028 3.514173 2.451224 1.074958 8 C 3.577720 3.712435 4.486261 3.925185 4.231975 9 C 2.534023 3.088385 3.452226 2.736530 3.712435 10 H 4.450932 4.498706 5.425255 4.628101 4.773310 11 H 3.882321 3.841889 4.656032 4.472744 4.512463 12 C 1.552491 2.534023 2.159088 2.170580 3.577720 13 H 2.159088 3.452226 2.414408 2.517912 4.486261 14 H 2.170580 2.736530 2.517912 3.060124 3.925185 15 H 2.850059 3.531803 3.798144 2.619356 3.897370 16 H 2.195523 1.077360 2.529996 3.073709 2.072939 6 7 8 9 10 6 H 0.000000 7 H 1.824830 0.000000 8 C 4.773310 4.512463 0.000000 9 C 4.498706 3.841889 1.315827 0.000000 10 H 5.227708 4.919190 1.073334 2.091165 0.000000 11 H 4.919190 5.012585 1.074958 2.093028 1.824830 12 C 4.450932 3.882321 2.506746 1.507892 3.486709 13 H 5.425255 4.656032 3.198752 2.130697 4.101491 14 H 4.628101 4.472744 2.637524 2.138931 3.708387 15 H 4.758405 3.721859 2.072939 1.077360 2.415821 16 H 2.415821 3.043185 3.897370 3.531803 4.758405 11 12 13 14 15 11 H 0.000000 12 C 2.768075 0.000000 13 H 3.514173 1.086759 0.000000 14 H 2.451224 1.084887 1.751620 0.000000 15 H 3.043185 2.195523 2.529996 3.073709 0.000000 16 H 3.721859 2.850059 3.798144 2.619356 4.210263 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): 5.5328365 2.2747473 1.8233542 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51983 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89772 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11826 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62996 1.66645 Alpha virt. eigenvalues -- 1.71654 1.77845 1.97616 2.18224 2.27658 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459646 0.268843 0.387636 0.391173 -0.078619 0.002621 2 C 0.268843 5.267895 -0.048455 -0.049950 0.548312 -0.051179 3 H 0.387636 -0.048455 0.504488 -0.023300 0.000914 -0.000063 4 H 0.391173 -0.049950 -0.023300 0.500306 0.001887 0.000054 5 C -0.078619 0.548312 0.000914 0.001887 5.185863 0.396277 6 H 0.002621 -0.051179 -0.000063 0.000054 0.396277 0.467699 7 H -0.002003 -0.054759 0.000067 0.002350 0.399826 -0.021811 8 C 0.000742 0.000818 -0.000048 0.000118 -0.000011 0.000009 9 C -0.091707 0.001075 0.003914 -0.001501 0.000818 0.000007 10 H -0.000071 0.000007 0.000001 0.000000 0.000009 0.000000 11 H -0.000006 0.000060 0.000000 0.000006 0.000002 0.000000 12 C 0.246646 -0.091707 -0.044728 -0.041275 0.000742 -0.000071 13 H -0.044728 0.003914 -0.001539 -0.000989 -0.000048 0.000001 14 H -0.041275 -0.001501 -0.000989 0.002894 0.000118 0.000000 15 H -0.000211 0.000144 -0.000032 0.001932 0.000025 0.000000 16 H -0.041344 0.398271 -0.000441 0.002264 -0.040426 -0.002170 7 8 9 10 11 12 1 C -0.002003 0.000742 -0.091707 -0.000071 -0.000006 0.246646 2 C -0.054759 0.000818 0.001075 0.000007 0.000060 -0.091707 3 H 0.000067 -0.000048 0.003914 0.000001 0.000000 -0.044728 4 H 0.002350 0.000118 -0.001501 0.000000 0.000006 -0.041275 5 C 0.399826 -0.000011 0.000818 0.000009 0.000002 0.000742 6 H -0.021811 0.000009 0.000007 0.000000 0.000000 -0.000071 7 H 0.471517 0.000002 0.000060 0.000000 0.000000 -0.000006 8 C 0.000002 5.185863 0.548312 0.396277 0.399826 -0.078619 9 C 0.000060 0.548312 5.267895 -0.051179 -0.054759 0.268843 10 H 0.000000 0.396277 -0.051179 0.467699 -0.021811 0.002621 11 H 0.000000 0.399826 -0.054759 -0.021811 0.471517 -0.002003 12 C -0.000006 -0.078619 0.268843 0.002621 -0.002003 5.459646 13 H 0.000000 0.000914 -0.048455 -0.000063 0.000067 0.387636 14 H 0.000006 0.001887 -0.049950 0.000054 0.002350 0.391173 15 H 0.000032 -0.040426 0.398271 -0.002170 0.002328 -0.041344 16 H 0.002328 0.000025 0.000144 0.000000 0.000032 -0.000211 13 14 15 16 1 C -0.044728 -0.041275 -0.000211 -0.041344 2 C 0.003914 -0.001501 0.000144 0.398271 3 H -0.001539 -0.000989 -0.000032 -0.000441 4 H -0.000989 0.002894 0.001932 0.002264 5 C -0.000048 0.000118 0.000025 -0.040426 6 H 0.000001 0.000000 0.000000 -0.002170 7 H 0.000000 0.000006 0.000032 0.002328 8 C 0.000914 0.001887 -0.040426 0.000025 9 C -0.048455 -0.049950 0.398271 0.000144 10 H -0.000063 0.000054 -0.002170 0.000000 11 H 0.000067 0.002350 0.002328 0.000032 12 C 0.387636 0.391173 -0.041344 -0.000211 13 H 0.504488 -0.023300 -0.000441 -0.000032 14 H -0.023300 0.500306 0.002264 0.001932 15 H -0.000441 0.002264 0.462422 0.000013 16 H -0.000032 0.001932 0.000013 0.462422 Mulliken atomic charges: 1 1 C -0.457340 2 C -0.191788 3 H 0.222576 4 H 0.214033 5 C -0.415690 6 H 0.208625 7 H 0.202392 8 C -0.415690 9 C -0.191788 10 H 0.208625 11 H 0.202392 12 C -0.457340 13 H 0.222576 14 H 0.214033 15 H 0.217192 16 H 0.217192 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 2 C 0.025404 5 C -0.004673 8 C -0.004673 9 C 0.025404 12 C -0.020731 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.098516 2 C 0.010919 3 H -0.041565 4 H -0.019439 5 C -0.129371 6 H 0.033174 7 H 0.035324 8 C -0.129371 9 C 0.010919 10 H 0.033174 11 H 0.035324 12 C 0.098516 13 H -0.041565 14 H -0.019439 15 H 0.012442 16 H 0.012442 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037512 2 C 0.023361 3 H 0.000000 4 H 0.000000 5 C -0.060873 6 H 0.000000 7 H 0.000000 8 C -0.060873 9 C 0.023361 10 H 0.000000 11 H 0.000000 12 C 0.037512 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 723.7096 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9477 YY= -38.1944 ZZ= -36.3208 XY= 0.0000 XZ= 0.5880 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1267 YY= 0.6266 ZZ= 2.5001 XY= 0.0000 XZ= 0.5880 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6047 ZZZ= 0.0000 XYY= 0.0000 XXY= -7.6822 XXZ= 0.0000 XZZ= 0.0000 YZZ= -1.1670 YYZ= 0.0000 XYZ= 0.9345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.2070 YYYY= -258.7871 ZZZZ= -99.8196 XXXY= 0.0000 XXXZ= 38.0061 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 28.6744 ZZZY= 0.0000 XXYY= -131.7693 XXZZ= -117.7575 YYZZ= -63.0235 XXYZ= 0.0000 YYXZ= 11.5307 ZZXY= 0.0000 N-N= 2.192350642967D+02 E-N=-9.767314036936D+02 KE= 2.312753277585D+02 Exact polarizability: 49.841 0.000 62.043 -6.371 0.000 55.822 Approx polarizability: 36.614 0.000 52.552 -4.476 0.000 52.013 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016910 0.000000216 -0.000031381 2 6 -0.000154709 -0.000370259 0.000099139 3 1 0.000015102 -0.000029871 -0.000000424 4 1 -0.000009126 0.000001687 -0.000039834 5 6 -0.000027466 0.000378070 0.000027390 6 1 -0.000012407 0.000007865 0.000029060 7 1 -0.000039571 0.000076230 -0.000340113 8 6 0.000027466 0.000378069 -0.000027390 9 6 0.000154708 -0.000370258 -0.000099139 10 1 0.000012407 0.000007865 -0.000029060 11 1 0.000039571 0.000076230 0.000340112 12 6 0.000016911 0.000000216 0.000031381 13 1 -0.000015102 -0.000029871 0.000000424 14 1 0.000009126 0.000001687 0.000039834 15 1 -0.000028234 -0.000063938 -0.000328677 16 1 0.000028234 -0.000063938 0.000328677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378070 RMS 0.000152259 This type of calculation cannot be archived. MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU Job cpu time: 0 days 0 hours 22 minutes 27.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 22:27:16 2013.