Entering Link 1 = C:\G09W\l1.exe PID= 172. 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 11-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=E:\3rd_Year_Comp_Labs_Mod3\Cope Rearrangement\Chair\Intrinsic Reaction Coor dinate\Chair_TS_FrozenCoord_pc_IRC_200_all.chk --------------------------------------------------------- # irc=(forward,maxpoints=200,calcall) hf/3-21g scrf=check --------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,38=1,40=1,42=200,44=3,71=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=1,70=2,71=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=4,14=-1,18=10,22=1,42=200,44=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=1,70=5,71=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=4,14=-1,18=10,22=1,42=200,44=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; -------------- FrozenCoordIRC -------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.97705 1.20616 -0.25677 H -0.82284 1.278 -1.31745 H -1.3008 2.12575 0.19854 C -1.41247 -0.00001 0.27767 H -1.80429 -0.00001 1.27964 C -0.97703 -1.20618 -0.25677 H -1.30076 -2.12577 0.19854 H -0.82282 -1.27801 -1.31745 C 0.97705 -1.20616 0.25677 H 0.82284 -1.278 1.31745 H 1.3008 -2.12575 -0.19854 C 1.41247 0.00001 -0.27767 H 1.80429 0.00001 -1.27964 C 0.97703 1.20618 0.25677 H 1.30076 2.12577 -0.19854 H 0.82282 1.27801 1.31745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 200 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 -0.977048 1.206160 -0.256767 2 1 0 -0.822842 1.277999 -1.317452 3 1 0 -1.300795 2.125751 0.198536 4 6 0 -1.412471 -0.000011 0.277670 5 1 0 -1.804285 -0.000014 1.279636 6 6 0 -0.977028 -1.206175 -0.256767 7 1 0 -1.300760 -2.125771 0.198535 8 1 0 -0.822821 -1.278011 -1.317452 9 6 0 0.977048 -1.206160 0.256767 10 1 0 0.822842 -1.277999 1.317452 11 1 0 1.300795 -2.125751 -0.198536 12 6 0 1.412471 0.000011 -0.277670 13 1 0 1.804285 0.000014 -1.279636 14 6 0 0.977028 1.206175 0.256767 15 1 0 1.300760 2.125771 -0.198535 16 1 0 0.822821 1.278011 1.317452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074241 0.000000 3 H 1.075993 1.801483 0.000000 4 C 1.389268 2.127296 2.130164 0.000000 5 H 2.121252 3.056373 2.437449 1.075850 0.000000 6 C 2.412335 2.705540 3.378440 1.389268 2.121253 7 H 3.378440 3.756631 4.251522 2.130164 2.437450 8 H 2.705540 2.556010 3.756631 2.127295 3.056373 9 C 3.146665 3.448016 4.036532 2.676758 3.199510 10 H 3.448016 4.022950 4.165012 2.776873 2.921724 11 H 4.036532 4.165012 5.000121 3.479563 4.042929 12 C 2.676758 2.776873 3.479563 2.879010 3.573895 13 H 3.199510 2.921724 4.042929 3.573895 4.423986 14 C 2.020428 2.392249 2.457130 2.676757 3.199509 15 H 2.457130 2.545659 2.631683 3.479561 4.042927 16 H 2.392249 3.106594 2.545659 2.776872 2.921723 6 7 8 9 10 6 C 0.000000 7 H 1.075992 0.000000 8 H 1.074241 1.801483 0.000000 9 C 2.020428 2.457130 2.392249 0.000000 10 H 2.392249 2.545659 3.106594 1.074241 0.000000 11 H 2.457130 2.631683 2.545659 1.075993 1.801483 12 C 2.676757 3.479561 2.776872 1.389268 2.127296 13 H 3.199509 4.042927 2.921723 2.121252 3.056373 14 C 3.146663 4.036530 3.448014 2.412335 2.705540 15 H 4.036530 5.000118 4.165010 3.378440 3.756631 16 H 3.448014 4.165010 4.022948 2.705540 2.556010 11 12 13 14 15 11 H 0.000000 12 C 2.130164 0.000000 13 H 2.437449 1.075850 0.000000 14 C 3.378440 1.389268 2.121253 0.000000 15 H 4.251522 2.130164 2.437450 1.075992 0.000000 16 H 3.756631 2.127295 3.056373 1.074241 1.801483 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Rotational constants (GHZ): 4.5907224 4.0337843 2.4716948 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 231.7606473488 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) = -231.619322478 A.U. after 10 cycles Convg = 0.5461D-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 2.28D-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 2.24D-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 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03225 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50793 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34110 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41868 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88002 0.88843 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12131 1.14695 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28951 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61265 1.62740 1.67685 Alpha virt. eigenvalues -- 1.77720 1.95842 2.00061 2.28240 2.30812 Alpha virt. eigenvalues -- 2.75415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373148 0.397084 0.387643 0.438450 -0.042376 -0.112856 2 H 0.397084 0.474393 -0.024076 -0.049730 0.002274 0.000555 3 H 0.387643 -0.024076 0.471757 -0.044481 -0.002378 0.003386 4 C 0.438450 -0.049730 -0.044481 5.303760 0.407690 0.438451 5 H -0.042376 0.002274 -0.002378 0.407690 0.468729 -0.042376 6 C -0.112856 0.000555 0.003386 0.438451 -0.042376 5.373149 7 H 0.003386 -0.000042 -0.000062 -0.044481 -0.002378 0.387643 8 H 0.000555 0.001855 -0.000042 -0.049730 0.002274 0.397084 9 C -0.018449 0.000461 0.000187 -0.055812 0.000217 0.093316 10 H 0.000461 -0.000005 -0.000011 -0.006388 0.000398 -0.021004 11 H 0.000187 -0.000011 0.000000 0.001083 -0.000016 -0.010550 12 C -0.055812 -0.006388 0.001083 -0.052663 0.000010 -0.055812 13 H 0.000217 0.000398 -0.000016 0.000010 0.000004 0.000217 14 C 0.093316 -0.021004 -0.010550 -0.055812 0.000217 -0.018449 15 H -0.010550 -0.000563 -0.000292 0.001083 -0.000016 0.000187 16 H -0.021004 0.000959 -0.000563 -0.006388 0.000398 0.000461 7 8 9 10 11 12 1 C 0.003386 0.000555 -0.018449 0.000461 0.000187 -0.055812 2 H -0.000042 0.001855 0.000461 -0.000005 -0.000011 -0.006388 3 H -0.000062 -0.000042 0.000187 -0.000011 0.000000 0.001083 4 C -0.044481 -0.049730 -0.055812 -0.006388 0.001083 -0.052663 5 H -0.002378 0.002274 0.000217 0.000398 -0.000016 0.000010 6 C 0.387643 0.397084 0.093316 -0.021004 -0.010550 -0.055812 7 H 0.471757 -0.024076 -0.010550 -0.000563 -0.000292 0.001083 8 H -0.024076 0.474393 -0.021004 0.000959 -0.000563 -0.006388 9 C -0.010550 -0.021004 5.373148 0.397084 0.387643 0.438450 10 H -0.000563 0.000959 0.397084 0.474393 -0.024076 -0.049730 11 H -0.000292 -0.000563 0.387643 -0.024076 0.471757 -0.044481 12 C 0.001083 -0.006388 0.438450 -0.049730 -0.044481 5.303760 13 H -0.000016 0.000398 -0.042376 0.002274 -0.002378 0.407690 14 C 0.000187 0.000461 -0.112856 0.000555 0.003386 0.438451 15 H 0.000000 -0.000011 0.003386 -0.000042 -0.000062 -0.044481 16 H -0.000011 -0.000005 0.000555 0.001855 -0.000042 -0.049730 13 14 15 16 1 C 0.000217 0.093316 -0.010550 -0.021004 2 H 0.000398 -0.021004 -0.000563 0.000959 3 H -0.000016 -0.010550 -0.000292 -0.000563 4 C 0.000010 -0.055812 0.001083 -0.006388 5 H 0.000004 0.000217 -0.000016 0.000398 6 C 0.000217 -0.018449 0.000187 0.000461 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000398 0.000461 -0.000011 -0.000005 9 C -0.042376 -0.112856 0.003386 0.000555 10 H 0.002274 0.000555 -0.000042 0.001855 11 H -0.002378 0.003386 -0.000062 -0.000042 12 C 0.407690 0.438451 -0.044481 -0.049730 13 H 0.468729 -0.042376 -0.002378 0.002274 14 C -0.042376 5.373149 0.387643 0.397084 15 H -0.002378 0.387643 0.471757 -0.024076 16 H 0.002274 0.397084 -0.024076 0.474393 Mulliken atomic charges: 1 1 C -0.433399 2 H 0.223840 3 H 0.218416 4 C -0.225045 5 H 0.207331 6 C -0.433399 7 H 0.218416 8 H 0.223840 9 C -0.433399 10 H 0.223840 11 H 0.218416 12 C -0.225045 13 H 0.207331 14 C -0.433399 15 H 0.218416 16 H 0.223840 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008857 4 C -0.017714 6 C 0.008857 9 C 0.008857 12 C -0.017714 14 C 0.008857 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084209 2 H -0.009722 3 H 0.018025 4 C -0.212473 5 H 0.027451 6 C 0.084208 7 H 0.018025 8 H -0.009722 9 C 0.084209 10 H -0.009722 11 H 0.018025 12 C -0.212473 13 H 0.027451 14 C 0.084208 15 H 0.018025 16 H -0.009722 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092512 2 H 0.000000 3 H 0.000000 4 C -0.185023 5 H 0.000000 6 C 0.092511 7 H 0.000000 8 H 0.000000 9 C 0.092512 10 H 0.000000 11 H 0.000000 12 C -0.185023 13 H 0.000000 14 C 0.092511 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8804 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= -35.6419 ZZ= -36.8765 XY= -0.0001 XZ= -2.0254 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3226 ZZ= 2.0880 XY= -0.0001 XZ= -2.0254 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= -404.6377 YYYY= -308.2161 ZZZZ= -86.4974 XXXY= -0.0005 XXXZ= -13.2366 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= -2.6544 ZZZY= 0.0000 XXYY= -111.4797 XXZZ= -73.4620 YYZZ= -68.8252 XXYZ= 0.0000 YYXZ= -4.0254 ZZXY= 0.0000 N-N= 2.317606473488D+02 E-N=-1.001862143972D+03 KE= 2.312267713418D+02 Exact polarizability: 64.161 0.000 70.939 -5.803 0.000 49.764 Approx polarizability: 63.868 0.000 69.190 -7.399 0.000 45.877 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 -0.000000175 0.000001149 -0.000000282 2 1 -0.000000028 -0.000000010 0.000000290 3 1 0.000000117 -0.000000351 -0.000000337 4 6 -0.000000499 -0.000000162 0.000000787 5 1 0.000000191 -0.000000030 -0.000000295 6 6 -0.000000214 -0.000000728 -0.000000441 7 1 -0.000000057 -0.000000038 -0.000000089 8 1 0.000000005 0.000000010 0.000000237 9 6 0.000000176 -0.000001155 0.000000280 10 1 0.000000028 0.000000010 -0.000000290 11 1 -0.000000119 0.000000357 0.000000339 12 6 0.000000500 0.000000162 -0.000000788 13 1 -0.000000191 0.000000030 0.000000295 14 6 0.000000214 0.000000726 0.000000441 15 1 0.000000057 0.000000038 0.000000089 16 1 -0.000000005 -0.000000009 -0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001155 RMS 0.000000389 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 -0.954271 1.209646 -0.253546 2 1 0 -0.833375 1.280392 -1.320255 3 1 0 -1.300891 2.124636 0.196363 4 6 0 -1.412471 -0.006954 0.277670 5 1 0 -1.804285 -0.002896 1.279636 6 6 0 -0.999805 -1.202690 -0.259988 7 1 0 -1.300664 -2.126887 0.200708 8 1 0 -0.812288 -1.275618 -1.314649 9 6 0 0.999825 -1.202675 0.259988 10 1 0 0.812309 -1.275606 1.314649 11 1 0 1.300699 -2.126867 -0.200709 12 6 0 1.412471 -0.006932 -0.277670 13 1 0 1.804285 -0.002868 -1.279636 14 6 0 0.954251 1.209660 0.253546 15 1 0 1.300856 2.124656 -0.196362 16 1 0 0.833354 1.280405 1.320255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075867 0.000000 3 H 1.076926 1.797623 0.000000 4 C 1.404369 2.132130 2.136057 0.000000 5 H 2.131532 3.057602 2.439934 1.075858 0.000000 6 C 2.412774 2.705099 3.371944 1.374465 2.111193 7 H 3.385082 3.760484 4.251525 2.124273 2.434965 8 H 2.706036 2.556103 3.752814 2.122547 3.055191 9 C 3.146665 3.467479 4.045780 2.692440 3.215927 10 H 3.428778 4.022950 4.156660 2.763051 2.909911 11 H 4.027406 4.173376 5.000121 3.476229 4.042722 12 C 2.661224 2.790701 3.482905 2.879010 3.573897 13 H 3.183188 2.933540 4.043138 3.573897 4.423986 14 C 1.974740 2.382742 2.434362 2.661223 3.183186 15 H 2.434361 2.555554 2.631221 3.482903 4.043136 16 H 2.382742 3.122544 2.555555 2.790700 2.933539 6 7 8 9 10 6 C 0.000000 7 H 1.075591 0.000000 8 H 1.073681 1.805402 0.000000 9 C 2.066131 2.479905 2.401782 0.000000 10 H 2.401782 2.535784 3.090716 1.073681 0.000000 11 H 2.479906 2.632152 2.535785 1.075592 1.805403 12 C 2.692438 3.476227 2.763049 1.374464 2.122547 13 H 3.215925 4.042719 2.909909 2.111193 3.055191 14 C 3.146663 4.027403 3.428776 2.412774 2.706037 15 H 4.045778 5.000118 4.156658 3.371943 3.752814 16 H 3.467477 4.173374 4.022948 2.705099 2.556103 11 12 13 14 15 11 H 0.000000 12 C 2.124273 0.000000 13 H 2.434965 1.075858 0.000000 14 C 3.385083 1.404370 2.131532 0.000000 15 H 4.251525 2.136056 2.439934 1.076926 0.000000 16 H 3.760484 2.132130 3.057602 1.075867 1.797622 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): 4.5906291 4.0329506 2.4713656 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 231.7594660294 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) = -231.620548371 A.U. after 10 cycles Convg = 0.7775D-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 2.32D-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 0.012682241 0.002340556 0.001544716 2 1 -0.000399232 0.000067118 0.000252961 3 1 0.000004489 -0.000193892 -0.000166380 4 6 -0.000060156 -0.003556380 0.000352786 5 1 -0.000049658 -0.000133532 -0.000015135 6 6 -0.012552963 0.001226106 -0.002194443 7 1 -0.000058959 0.000090015 0.000010691 8 1 0.000492418 0.000159853 0.000497472 9 6 0.012552907 0.001225872 0.002194283 10 1 -0.000492389 0.000159845 -0.000497527 11 1 0.000058790 0.000090408 -0.000010439 12 6 0.000060200 -0.003556058 -0.000352789 13 1 0.000049660 -0.000133471 0.000015135 14 6 -0.012682238 0.002339942 -0.001544560 15 1 -0.000004307 -0.000193507 0.000166136 16 1 0.000399196 0.000067126 -0.000252908 ------------------------------------------------------------------- Cartesian Forces: Max 0.012682241 RMS 0.003798091 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 = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 0.31438 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931339 1.213513 -0.250181 2 1 0 -0.841326 1.282377 -1.321243 3 1 0 -1.301343 2.123276 0.193754 4 6 0 -1.412448 -0.013472 0.278110 5 1 0 -1.805893 -0.005560 1.279377 6 6 0 -1.022595 -1.200018 -0.263355 7 1 0 -1.303103 -2.127784 0.201781 8 1 0 -0.800958 -1.272946 -1.310501 9 6 0 1.022615 -1.200002 0.263355 10 1 0 0.800979 -1.272934 1.310501 11 1 0 1.303138 -2.127763 -0.201782 12 6 0 1.412449 -0.013449 -0.278110 13 1 0 1.805893 -0.005532 -1.279377 14 6 0 0.931319 1.213527 0.250181 15 1 0 1.301309 2.123297 -0.193754 16 1 0 0.841305 1.282390 1.321243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077041 0.000000 3 H 1.077799 1.792747 0.000000 4 C 1.419876 2.136196 2.141297 0.000000 5 H 2.142553 3.058169 2.442354 1.075824 0.000000 6 C 2.415291 2.704491 3.366145 1.361272 2.102453 7 H 3.392159 3.763249 4.251068 2.118513 2.432662 8 H 2.706244 2.555665 3.747999 2.117518 3.053462 9 C 3.147492 3.485317 4.055836 2.708801 3.234107 10 H 3.408676 4.019062 4.147424 2.747970 2.898791 11 H 4.019870 4.181026 5.001110 3.474900 4.045201 12 C 2.645667 2.801213 3.486103 2.879136 3.575410 13 H 3.168241 2.944186 4.044361 3.575410 4.426311 14 C 1.928693 2.369891 2.411557 2.645666 3.168241 15 H 2.411557 2.563057 2.631342 3.486103 4.044361 16 H 2.369891 3.132727 2.563057 2.801212 2.944185 6 7 8 9 10 6 C 0.000000 7 H 1.075075 0.000000 8 H 1.072826 1.808285 0.000000 9 C 2.111944 2.504702 2.409930 0.000000 10 H 2.409930 2.527289 3.071784 1.072826 0.000000 11 H 2.504703 2.637300 2.527289 1.075075 1.808285 12 C 2.708800 3.474899 2.747969 1.361272 2.117518 13 H 3.234106 4.045200 2.898790 2.102453 3.053462 14 C 3.147491 4.019868 3.408675 2.415291 2.706244 15 H 4.055834 5.001109 4.147423 3.366145 3.747999 16 H 3.485315 4.181024 4.019061 2.704491 2.555665 11 12 13 14 15 11 H 0.000000 12 C 2.118513 0.000000 13 H 2.432662 1.075824 0.000000 14 C 3.392159 1.419876 2.142553 0.000000 15 H 4.251068 2.141297 2.442354 1.077799 0.000000 16 H 3.763248 2.136196 3.058169 1.077041 1.792747 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): 4.5883194 4.0306343 2.4695565 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 231.7441034077 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) = -231.623969847 A.U. after 10 cycles Convg = 0.6508D-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. 28 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 2.37D-08. Inverted reduced A of dimension 319 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 0.022896075 0.003816180 0.003346967 2 1 -0.000530226 0.000134829 0.000223918 3 1 0.000088119 -0.000252341 -0.000248005 4 6 -0.000013289 -0.005627421 0.000694499 5 1 -0.000163435 -0.000213465 -0.000034977 6 6 -0.022691055 0.001867807 -0.003942415 7 1 -0.000351055 0.000019491 -0.000003837 8 1 0.000828772 0.000254817 0.000674761 9 6 0.022690960 0.001868236 0.003942389 10 1 -0.000828785 0.000254813 -0.000674756 11 1 0.000351048 0.000019499 0.000003839 12 6 0.000013362 -0.005627375 -0.000694493 13 1 0.000163436 -0.000213457 0.000034977 14 6 -0.022896046 0.003815882 -0.003346960 15 1 -0.000088111 -0.000252340 0.000248004 16 1 0.000530229 0.000134846 -0.000223911 ------------------------------------------------------------------- Cartesian Forces: Max 0.022896075 RMS 0.006825029 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 0.62865 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908252 1.217186 -0.246526 2 1 0 -0.846604 1.284047 -1.320950 3 1 0 -1.300192 2.121739 0.191428 4 6 0 -1.412386 -0.019051 0.278797 5 1 0 -1.808378 -0.007717 1.278974 6 6 0 -1.045541 -1.198090 -0.267047 7 1 0 -1.308948 -2.128617 0.201679 8 1 0 -0.790703 -1.270351 -1.305915 9 6 0 1.045561 -1.198073 0.267047 10 1 0 0.790724 -1.270339 1.305915 11 1 0 1.308983 -2.128596 -0.201679 12 6 0 1.412387 -0.019028 -0.278797 13 1 0 1.808378 -0.007688 -1.278974 14 6 0 0.908232 1.217200 0.246527 15 1 0 1.300158 2.121759 -0.191427 16 1 0 0.846583 1.284059 1.320950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078265 0.000000 3 H 1.078721 1.787388 0.000000 4 C 1.434711 2.139477 2.145507 0.000000 5 H 2.153547 3.058311 2.444502 1.075775 0.000000 6 C 2.419261 2.703939 3.360998 1.350057 2.095015 7 H 3.399388 3.765426 4.250377 2.113508 2.430681 8 H 2.706281 2.555053 3.742711 2.112712 3.051484 9 C 3.148748 3.501848 4.065640 2.726121 3.253600 10 H 3.388860 4.013246 4.137657 2.733933 2.889684 11 H 4.014025 4.188729 5.002767 3.476621 4.050729 12 C 2.629568 2.808403 3.487417 2.879280 3.577723 13 H 3.153782 2.952841 4.044719 3.577723 4.429901 14 C 1.882210 2.353911 2.387124 2.629567 3.153782 15 H 2.387124 2.566353 2.628383 3.487417 4.044718 16 H 2.353911 3.137915 2.566353 2.808402 2.952841 6 7 8 9 10 6 C 0.000000 7 H 1.074694 0.000000 8 H 1.072106 1.810535 0.000000 9 C 2.158231 2.532567 2.418946 0.000000 10 H 2.418946 2.522816 3.053288 1.072106 0.000000 11 H 2.532567 2.648822 2.522817 1.074694 1.810535 12 C 2.726120 3.476620 2.733932 1.350057 2.112712 13 H 3.253599 4.050728 2.889683 2.095015 3.051484 14 C 3.148747 4.014024 3.388858 2.419261 2.706281 15 H 4.065639 5.002766 4.137656 3.360998 3.742711 16 H 3.501847 4.188728 4.013245 2.703939 2.555053 11 12 13 14 15 11 H 0.000000 12 C 2.113508 0.000000 13 H 2.430681 1.075775 0.000000 14 C 3.399388 1.434711 2.153547 0.000000 15 H 4.250377 2.145507 2.444502 1.078721 0.000000 16 H 3.765426 2.139477 3.058311 1.078265 1.787388 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): 4.5849647 4.0265808 2.4666679 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 231.7214816500 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) = -231.628962857 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. 28 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= 2.60D-14 2.50D-08. Inverted reduced A of dimension 319 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 0.029367469 0.004493141 0.004763103 2 1 -0.000355345 0.000150593 0.000300886 3 1 0.000288187 -0.000272304 -0.000261374 4 6 0.000093869 -0.006007939 0.001169306 5 1 -0.000315058 -0.000202584 -0.000059248 6 6 -0.029243947 0.001580211 -0.005333634 7 1 -0.000880323 -0.000032282 -0.000124052 8 1 0.000919404 0.000291075 0.000777107 9 6 0.029243862 0.001580729 0.005333619 10 1 -0.000919416 0.000291067 -0.000777109 11 1 0.000880323 -0.000032264 0.000124055 12 6 -0.000093789 -0.006007903 -0.001169306 13 1 0.000315060 -0.000202576 0.000059247 14 6 -0.029367469 0.004492737 -0.004763090 15 1 -0.000288175 -0.000272305 0.000261374 16 1 0.000355348 0.000150605 -0.000300885 ------------------------------------------------------------------- Cartesian Forces: Max 0.029367469 RMS 0.008736605 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 0.94291 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885181 1.220510 -0.242553 2 1 0 -0.848637 1.285370 -1.319409 3 1 0 -1.296930 2.120185 0.189536 4 6 0 -1.412237 -0.023523 0.279739 5 1 0 -1.811840 -0.009105 1.278387 6 6 0 -1.068673 -1.196930 -0.271093 7 1 0 -1.319342 -2.129428 0.200083 8 1 0 -0.782246 -1.268056 -1.301183 9 6 0 1.068693 -1.196913 0.271093 10 1 0 0.782266 -1.268044 1.301183 11 1 0 1.319376 -2.129408 -0.200083 12 6 0 1.412237 -0.023501 -0.279739 13 1 0 1.811840 -0.009076 -1.278387 14 6 0 0.885161 1.220524 0.242553 15 1 0 1.296896 2.120205 -0.189535 16 1 0 0.848616 1.285383 1.319409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079427 0.000000 3 H 1.079654 1.781796 0.000000 4 C 1.448515 2.141990 2.148701 0.000000 5 H 2.164233 3.058099 2.446345 1.075727 0.000000 6 C 2.424562 2.703552 3.356714 1.341020 2.089046 7 H 3.406833 3.767130 4.249685 2.109457 2.429211 8 H 2.706336 2.554354 3.737287 2.108332 3.049459 9 C 3.150459 3.516757 4.075042 2.744436 3.274599 10 H 3.369926 4.005904 4.127822 2.721768 2.883546 11 H 4.010465 4.196889 5.005587 3.482339 4.060305 12 C 2.612867 2.811691 3.486430 2.879352 3.580871 13 H 3.139866 2.958954 4.043884 3.580871 4.434879 14 C 1.835603 2.334520 2.360874 2.612867 3.139865 15 H 2.360874 2.564542 2.621380 3.486430 4.043884 16 H 2.334520 3.137519 2.564542 2.811690 2.958953 6 7 8 9 10 6 C 0.000000 7 H 1.074428 0.000000 8 H 1.071534 1.812246 0.000000 9 C 2.205062 2.564632 2.429627 0.000000 10 H 2.429627 2.524116 3.036446 1.071534 0.000000 11 H 2.564632 2.668889 2.524117 1.074428 1.812246 12 C 2.744435 3.482339 2.721768 1.341020 2.108332 13 H 3.274598 4.060304 2.883545 2.089046 3.049459 14 C 3.150458 4.010463 3.369925 2.424562 2.706336 15 H 4.075041 5.005586 4.127821 3.356714 3.737287 16 H 3.516756 4.196888 4.005903 2.703552 2.554354 11 12 13 14 15 11 H 0.000000 12 C 2.109457 0.000000 13 H 2.429211 1.075727 0.000000 14 C 3.406833 1.448515 2.164233 0.000000 15 H 4.249685 2.148701 2.446345 1.079654 0.000000 16 H 3.767130 2.141990 3.058099 1.079427 1.781796 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): 4.5807515 4.0203855 2.4626479 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 231.6882992029 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) = -231.634829157 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. 26 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= 2.88D-14 2.54D-08. Inverted reduced A of dimension 317 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 0.032023084 0.004344526 0.005681411 2 1 -0.000002432 0.000125788 0.000400045 3 1 0.000572106 -0.000261958 -0.000219069 4 6 0.000271170 -0.005136993 0.001595022 5 1 -0.000462871 -0.000111940 -0.000087639 6 6 -0.032436859 0.000850352 -0.006268075 7 1 -0.001562737 -0.000067325 -0.000308893 8 1 0.000771535 0.000257467 0.000796004 9 6 0.032436795 0.000850915 0.006268063 10 1 -0.000771545 0.000257460 -0.000796006 11 1 0.001562739 -0.000067297 0.000308895 12 6 -0.000271105 -0.005136966 -0.001595023 13 1 0.000462871 -0.000111929 0.000087639 14 6 -0.032023090 0.004344072 -0.005681399 15 1 -0.000572096 -0.000261965 0.000219068 16 1 0.000002436 0.000125794 -0.000400044 ------------------------------------------------------------------- Cartesian Forces: Max 0.032436859 RMS 0.009579681 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 1.25715 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862460 1.223347 -0.238325 2 1 0 -0.847362 1.286286 -1.316841 3 1 0 -1.291321 2.118744 0.188168 4 6 0 -1.411961 -0.026870 0.280902 5 1 0 -1.816281 -0.009473 1.277567 6 6 0 -1.092052 -1.196427 -0.275476 7 1 0 -1.335217 -2.130169 0.196801 8 1 0 -0.776175 -1.266339 -1.296549 9 6 0 1.092071 -1.196410 0.275476 10 1 0 0.776195 -1.266327 1.296549 11 1 0 1.335252 -2.130147 -0.196801 12 6 0 1.411962 -0.026848 -0.280902 13 1 0 1.816281 -0.009444 -1.277567 14 6 0 0.862440 1.223360 0.238325 15 1 0 1.291287 2.118764 -0.188167 16 1 0 0.847341 1.286298 1.316841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080457 0.000000 3 H 1.080533 1.776270 0.000000 4 C 1.461024 2.143813 2.151003 0.000000 5 H 2.174292 3.057572 2.447791 1.075694 0.000000 6 C 2.430926 2.703364 3.353361 1.334078 2.084541 7 H 3.414513 3.768458 4.249148 2.106378 2.428338 8 H 2.706625 2.553698 3.732096 2.104486 3.047558 9 C 3.152683 3.529965 4.083923 2.763699 3.297199 10 H 3.352537 3.997696 4.118475 2.712162 2.881142 11 H 4.009686 4.205984 5.010006 3.492729 4.074700 12 C 2.595726 2.811055 3.483005 2.879265 3.584785 13 H 3.126572 2.962339 4.041627 3.584785 4.441196 14 C 1.789546 2.312125 2.333005 2.595725 3.126572 15 H 2.333005 2.557487 2.609883 3.483005 4.041627 16 H 2.312125 3.131820 2.557487 2.811054 2.962338 6 7 8 9 10 6 C 0.000000 7 H 1.074266 0.000000 8 H 1.071100 1.813512 0.000000 9 C 2.252541 2.601888 2.442641 0.000000 10 H 2.442641 2.532534 3.022253 1.071100 0.000000 11 H 2.601889 2.699319 2.532534 1.074266 1.813512 12 C 2.763698 3.492728 2.712161 1.334078 2.104486 13 H 3.297198 4.074699 2.881141 2.084541 3.047558 14 C 3.152682 4.009685 3.352536 2.430926 2.706626 15 H 4.083922 5.010005 4.118474 3.353361 3.732096 16 H 3.529964 4.205983 3.997695 2.703364 2.553698 11 12 13 14 15 11 H 0.000000 12 C 2.106378 0.000000 13 H 2.428338 1.075694 0.000000 14 C 3.414513 1.461024 2.174292 0.000000 15 H 4.249148 2.151003 2.447791 1.080533 0.000000 16 H 3.768458 2.143813 3.057572 1.080457 1.776270 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): 4.5761578 4.0113235 2.4574223 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 231.6423730937 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 3575195 trying DSYEV. SCF Done: E(RHF) = -231.640980841 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. 25 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= 2.89D-14 2.22D-08. Inverted reduced A of dimension 316 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 0.031422585 0.003593848 0.006007029 2 1 0.000371294 0.000076590 0.000466381 3 1 0.000841889 -0.000223996 -0.000150817 4 6 0.000475977 -0.003719065 0.001855387 5 1 -0.000580953 0.000025593 -0.000120047 6 6 -0.033106684 0.000152982 -0.006698404 7 1 -0.002273203 -0.000071827 -0.000509264 8 1 0.000469105 0.000165791 0.000741382 9 6 0.033106639 0.000153551 0.006698394 10 1 -0.000469113 0.000165787 -0.000741383 11 1 0.002273205 -0.000071787 0.000509266 12 6 -0.000475933 -0.003719047 -0.001855388 13 1 0.000580951 0.000025605 0.000120047 14 6 -0.031422588 0.003593395 -0.006007018 15 1 -0.000841881 -0.000224008 0.000150817 16 1 -0.000371289 0.000076589 -0.000466380 ------------------------------------------------------------------- Cartesian Forces: Max 0.033106684 RMS 0.009579808 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= -0.0033169927 Current lowest Hessian eigenvalue = 0.0004386450 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.57137 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840571 1.225579 -0.233992 2 1 0 -0.843147 1.286719 -1.313577 3 1 0 -1.283551 2.117501 0.187297 4 6 0 -1.411554 -0.029176 0.282227 5 1 0 -1.821684 -0.008626 1.276442 6 6 0 -1.115827 -1.196387 -0.280147 7 1 0 -1.357329 -2.130671 0.191746 8 1 0 -0.772950 -1.265473 -1.292208 9 6 0 1.115846 -1.196369 0.280147 10 1 0 0.772970 -1.265462 1.292208 11 1 0 1.357364 -2.130650 -0.191746 12 6 0 1.411554 -0.029154 -0.282227 13 1 0 1.821684 -0.008597 -1.276442 14 6 0 0.840551 1.225592 0.233992 15 1 0 1.283517 2.117521 -0.187296 16 1 0 0.843126 1.286732 1.313577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081319 0.000000 3 H 1.081314 1.771095 0.000000 4 C 1.472044 2.145054 2.152584 0.000000 5 H 2.183404 3.056739 2.448722 1.075683 0.000000 6 C 2.437994 2.703358 3.350893 1.328947 2.081341 7 H 3.422383 3.769475 4.248815 2.104141 2.428018 8 H 2.707348 2.553247 3.727487 2.101212 3.045895 9 C 3.155588 3.541658 4.092366 2.783899 3.321509 10 H 3.337377 3.989433 4.110297 2.705662 2.883074 11 H 4.012103 4.216535 5.016461 3.508240 4.094498 12 C 2.578516 2.806935 3.477380 2.878983 3.589387 13 H 3.114080 2.963199 4.037983 3.589387 4.448747 14 C 1.745044 2.287694 2.304233 2.578516 3.114079 15 H 2.304233 2.545868 2.594255 3.477379 4.037982 16 H 2.287694 3.121772 2.545867 2.806934 2.963198 6 7 8 9 10 6 C 0.000000 7 H 1.074195 0.000000 8 H 1.070796 1.814438 0.000000 9 C 2.300933 2.645247 2.458582 0.000000 10 H 2.458582 2.549074 3.011490 1.070796 0.000000 11 H 2.645247 2.741646 2.549075 1.074195 1.814438 12 C 2.783898 3.508239 2.705662 1.328947 2.101212 13 H 3.321509 4.094497 2.883073 2.081341 3.045895 14 C 3.155588 4.012102 3.337376 2.437994 2.707349 15 H 4.092365 5.016461 4.110296 3.350893 3.727487 16 H 3.541657 4.216534 3.989432 2.703358 2.553247 11 12 13 14 15 11 H 0.000000 12 C 2.104141 0.000000 13 H 2.428018 1.075683 0.000000 14 C 3.422383 1.472044 2.183404 0.000000 15 H 4.248815 2.152584 2.448722 1.081314 0.000000 16 H 3.769475 2.145054 3.056739 1.081319 1.771094 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): 4.5718392 3.9982131 2.4508002 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 231.5789630692 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) = -231.646988024 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. 25 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 2.34D-08. Inverted reduced A of dimension 316 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 0.028291069 0.002525423 0.005708655 2 1 0.000643097 0.000014715 0.000472328 3 1 0.001006754 -0.000174081 -0.000088929 4 6 0.000614054 -0.002293693 0.001911563 5 1 -0.000657169 0.000173743 -0.000154360 6 6 -0.032124528 -0.000253585 -0.006662658 7 1 -0.002896935 -0.000032916 -0.000682783 8 1 0.000105003 0.000040299 0.000640060 9 6 0.032124495 -0.000253036 0.006662650 10 1 -0.000105008 0.000040300 -0.000640061 11 1 0.002896936 -0.000032867 0.000682785 12 6 -0.000614031 -0.002293682 -0.001911564 13 1 0.000657165 0.000173755 0.000154360 14 6 -0.028291062 0.002525011 -0.005708645 15 1 -0.001006748 -0.000174095 0.000088928 16 1 -0.000643092 0.000014708 -0.000472327 ------------------------------------------------------------------- Cartesian Forces: Max 0.032124528 RMS 0.008982709 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.88556 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820163 1.227112 -0.229790 2 1 0 -0.836752 1.286565 -1.310032 3 1 0 -1.274255 2.116464 0.186761 4 6 0 -1.411074 -0.030582 0.283641 5 1 0 -1.828030 -0.006435 1.274942 6 6 0 -1.140256 -1.196581 -0.285048 7 1 0 -1.386271 -2.130649 0.184934 8 1 0 -0.772936 -1.265699 -1.288293 9 6 0 1.140276 -1.196563 0.285047 10 1 0 0.772956 -1.265687 1.288293 11 1 0 1.386305 -2.130627 -0.184934 12 6 0 1.411074 -0.030559 -0.283641 13 1 0 1.828030 -0.006406 -1.274942 14 6 0 0.820144 1.227125 0.229790 15 1 0 1.274221 2.116485 -0.186761 16 1 0 0.836731 1.286578 1.310032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082004 0.000000 3 H 1.081972 1.766502 0.000000 4 C 1.481411 2.145813 2.153581 0.000000 5 H 2.191267 3.055581 2.448981 1.075692 0.000000 6 C 2.445363 2.703465 3.349154 1.325256 2.079194 7 H 3.430311 3.770179 4.248591 2.102532 2.428077 8 H 2.708646 2.553154 3.723726 2.098502 3.044527 9 C 3.159522 3.552301 4.100704 2.805156 3.347706 10 H 3.325155 3.982015 4.104071 2.702739 2.889814 11 H 4.018075 4.229070 5.025389 3.529177 4.120119 12 C 2.561847 2.800182 3.470156 2.878599 3.594657 13 H 3.102714 2.962105 4.033277 3.594657 4.457430 14 C 1.703473 2.262717 2.275804 2.561846 3.102714 15 H 2.275804 2.531148 2.575704 3.470156 4.033277 16 H 2.262717 3.108903 2.531148 2.800181 2.962104 6 7 8 9 10 6 C 0.000000 7 H 1.074192 0.000000 8 H 1.070608 1.815135 0.000000 9 C 2.350709 2.695548 2.478015 0.000000 10 H 2.478015 2.574456 3.004759 1.070608 0.000000 11 H 2.695548 2.797138 2.574456 1.074192 1.815135 12 C 2.805156 3.529176 2.702739 1.325256 2.098502 13 H 3.347705 4.120119 2.889813 2.079194 3.044527 14 C 3.159521 4.018074 3.325154 2.445363 2.708646 15 H 4.100703 5.025388 4.104070 3.349154 3.723726 16 H 3.552300 4.229069 3.982014 2.703465 2.553154 11 12 13 14 15 11 H 0.000000 12 C 2.102532 0.000000 13 H 2.428077 1.075692 0.000000 14 C 3.430311 1.481411 2.191267 0.000000 15 H 4.248591 2.153581 2.448981 1.081972 0.000000 16 H 3.770179 2.145813 3.055581 1.082004 1.766502 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): 4.5685120 3.9793074 2.4423988 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 231.4866207782 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) = -231.652562026 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. 23 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= 2.46D-14 2.66D-08. Inverted reduced A of dimension 314 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 0.023382662 0.001386259 0.004845421 2 1 0.000754162 -0.000052465 0.000416181 3 1 0.001016794 -0.000129082 -0.000055691 4 6 0.000569503 -0.001137436 0.001783137 5 1 -0.000689648 0.000302756 -0.000185072 6 6 -0.030162363 -0.000331776 -0.006253878 7 1 -0.003349412 0.000053619 -0.000802158 8 1 -0.000251365 -0.000091992 0.000518541 9 6 0.030162336 -0.000331263 0.006253872 10 1 0.000251363 -0.000091985 -0.000518542 11 1 0.003349410 0.000053675 0.000802159 12 6 -0.000569495 -0.001137427 -0.001783139 13 1 0.000689643 0.000302769 0.000185071 14 6 -0.023382644 0.001385918 -0.004845412 15 1 -0.001016789 -0.000129097 0.000055690 16 1 -0.000754156 -0.000052473 -0.000416181 ------------------------------------------------------------------- Cartesian Forces: Max 0.030162363 RMS 0.008011811 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 = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 2.19971 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802072 1.227876 -0.226037 2 1 0 -0.829223 1.285673 -1.306670 3 1 0 -1.264472 2.115566 0.186268 4 6 0 -1.410695 -0.031240 0.285066 5 1 0 -1.835297 -0.002855 1.273028 6 6 0 -1.165648 -1.196791 -0.290112 7 1 0 -1.422381 -2.129712 0.176500 8 1 0 -0.776477 -1.267200 -1.284900 9 6 0 1.165667 -1.196772 0.290112 10 1 0 0.776498 -1.267188 1.284900 11 1 0 1.422416 -2.129690 -0.176500 12 6 0 1.410696 -0.031218 -0.285066 13 1 0 1.835297 -0.002825 -1.273028 14 6 0 0.802052 1.227889 0.226037 15 1 0 1.264438 2.115586 -0.186267 16 1 0 0.829202 1.285686 1.306670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082518 0.000000 3 H 1.082498 1.762676 0.000000 4 C 1.488967 2.146157 2.154047 0.000000 5 H 2.197601 3.054068 2.448386 1.075715 0.000000 6 C 2.452611 2.703553 3.347897 1.322644 2.077816 7 H 3.438055 3.770476 4.248226 2.101311 2.428249 8 H 2.710581 2.553510 3.720965 2.096335 3.043463 9 C 3.165016 3.562560 4.109495 2.827744 3.375996 10 H 3.316648 3.976390 4.100680 2.703895 2.901750 11 H 4.027909 4.244038 5.037178 3.555707 4.151777 12 C 2.546594 2.791973 3.462276 2.878419 3.600685 13 H 3.092981 2.959903 4.028113 3.600685 4.467176 14 C 1.666608 2.239104 2.249461 2.546593 3.092981 15 H 2.249461 2.515447 2.556202 3.462276 4.028113 16 H 2.239104 3.095145 2.515447 2.791972 2.959903 6 7 8 9 10 6 C 0.000000 7 H 1.074235 0.000000 8 H 1.070521 1.815712 0.000000 9 C 2.402434 2.753412 2.501509 0.000000 10 H 2.501509 2.609132 3.002600 1.070521 0.000000 11 H 2.753413 2.866615 2.609132 1.074235 1.815712 12 C 2.827743 3.555706 2.703895 1.322644 2.096335 13 H 3.375996 4.151777 2.901749 2.077816 3.043463 14 C 3.165015 4.027908 3.316648 2.452612 2.710582 15 H 4.109494 5.037178 4.100679 3.347897 3.720965 16 H 3.562559 4.244037 3.976389 2.703553 2.553510 11 12 13 14 15 11 H 0.000000 12 C 2.101311 0.000000 13 H 2.428249 1.075715 0.000000 14 C 3.438055 1.488967 2.197601 0.000000 15 H 4.248226 2.154047 2.448386 1.082498 0.000000 16 H 3.770476 2.146157 3.054068 1.082518 1.762676 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): 4.5668632 3.9523691 2.4316314 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 231.3445342041 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) = -231.657537752 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. 25 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= 2.28D-14 2.72D-08. Inverted reduced A of dimension 316 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 0.017557236 0.000364435 0.003591081 2 1 0.000709722 -0.000119315 0.000314297 3 1 0.000876119 -0.000098538 -0.000058929 4 6 0.000246168 -0.000336801 0.001519406 5 1 -0.000683148 0.000393043 -0.000204795 6 6 -0.027676345 -0.000175132 -0.005582455 7 1 -0.003578183 0.000179262 -0.000855184 8 1 -0.000558210 -0.000207099 0.000395386 9 6 0.027676319 -0.000174662 0.005582449 10 1 0.000558211 -0.000207088 -0.000395386 11 1 0.003578179 0.000179322 0.000855185 12 6 -0.000246170 -0.000336789 -0.001519408 13 1 0.000683141 0.000393055 0.000204795 14 6 -0.017557208 0.000364180 -0.003591072 15 1 -0.000876115 -0.000098551 0.000058928 16 1 -0.000709715 -0.000119323 -0.000314296 ------------------------------------------------------------------- Cartesian Forces: Max 0.027676345 RMS 0.006883190 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 = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 2.51375 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787200 1.227844 -0.223081 2 1 0 -0.821734 1.283865 -1.303960 3 1 0 -1.255487 2.114693 0.185425 4 6 0 -1.410739 -0.031305 0.286410 5 1 0 -1.843419 0.002036 1.270736 6 6 0 -1.192184 -1.196830 -0.295237 7 1 0 -1.465345 -2.127443 0.166783 8 1 0 -0.783889 -1.270049 -1.282120 9 6 0 1.192203 -1.196811 0.295237 10 1 0 0.783910 -1.270037 1.282120 11 1 0 1.465380 -2.127420 -0.166784 12 6 0 1.410740 -0.031283 -0.286410 13 1 0 1.843419 0.002066 -1.270736 14 6 0 0.787181 1.227856 0.223081 15 1 0 1.255454 2.114712 -0.185424 16 1 0 0.821713 1.283878 1.303960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082880 0.000000 3 H 1.082899 1.759739 0.000000 4 C 1.494603 2.146131 2.153975 0.000000 5 H 2.202201 3.052210 2.446810 1.075741 0.000000 6 C 2.459321 2.703443 3.346823 1.320806 2.076935 7 H 3.445261 3.770192 4.247365 2.100259 2.428237 8 H 2.713124 2.554288 3.719216 2.094688 3.042676 9 C 3.172640 3.573112 4.119382 2.851981 3.406441 10 H 3.312616 3.973451 4.101009 2.709683 2.919102 11 H 4.041668 4.261564 5.051998 3.587638 4.189176 12 C 2.533841 2.783695 3.454939 2.879040 3.607681 13 H 3.085493 2.957559 4.023284 3.607681 4.477929 14 C 1.636379 2.218918 2.227193 2.533841 3.085493 15 H 2.227193 2.501227 2.538179 3.454939 4.023284 16 H 2.218918 3.082558 2.501227 2.783695 2.957558 6 7 8 9 10 6 C 0.000000 7 H 1.074300 0.000000 8 H 1.070516 1.816267 0.000000 9 C 2.456412 2.818713 2.529498 0.000000 10 H 2.529498 2.652973 3.005547 1.070516 0.000000 11 H 2.818713 2.949647 2.652974 1.074300 1.816267 12 C 2.851980 3.587637 2.709682 1.320806 2.094688 13 H 3.406440 4.189175 2.919102 2.076935 3.042676 14 C 3.172639 4.041667 3.312615 2.459321 2.713124 15 H 4.119381 5.051998 4.101009 3.346823 3.719216 16 H 3.573111 4.261563 3.973451 2.703443 2.554288 11 12 13 14 15 11 H 0.000000 12 C 2.100259 0.000000 13 H 2.428237 1.075741 0.000000 14 C 3.445261 1.494603 2.202201 0.000000 15 H 4.247364 2.153975 2.446810 1.082899 0.000000 16 H 3.770192 2.146131 3.052210 1.082880 1.759739 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): 4.5674579 3.9152788 2.4178676 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 231.1257821018 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) = -231.661869313 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= 2.12D-14 2.58D-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 0.011857398 -0.000416823 0.002231921 2 1 0.000565689 -0.000179296 0.000195478 3 1 0.000642807 -0.000082560 -0.000092087 4 6 -0.000377663 0.000129877 0.001181251 5 1 -0.000647330 0.000436302 -0.000207372 6 6 -0.024975731 0.000078622 -0.004760004 7 1 -0.003566117 0.000320635 -0.000842180 8 1 -0.000793558 -0.000286926 0.000281587 9 6 0.024975705 0.000079044 0.004760000 10 1 0.000793561 -0.000286911 -0.000281587 11 1 0.003566110 0.000320694 0.000842180 12 6 0.000377658 0.000129896 -0.001181253 13 1 0.000647322 0.000436314 0.000207371 14 6 -0.011857363 -0.000416993 -0.002231914 15 1 -0.000642804 -0.000082570 0.000092086 16 1 -0.000565682 -0.000179303 -0.000195478 ------------------------------------------------------------------- Cartesian Forces: Max 0.024975731 RMS 0.005807860 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 = 0.31393 NET REACTION COORDINATE UP TO THIS POINT = 2.82768 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776100 1.227059 -0.221169 2 1 0 -0.815246 1.281019 -1.302237 3 1 0 -1.248391 2.113747 0.183840 4 6 0 -1.411644 -0.030935 0.287578 5 1 0 -1.852227 0.007979 1.268213 6 6 0 -1.219725 -1.196579 -0.300252 7 1 0 -1.513655 -2.123575 0.156394 8 1 0 -0.795274 -1.274112 -1.280032 9 6 0 1.219744 -1.196560 0.300252 10 1 0 0.795294 -1.274100 1.280032 11 1 0 1.513690 -2.123551 -0.156395 12 6 0 1.411644 -0.030913 -0.287578 13 1 0 1.852227 0.008009 -1.268213 14 6 0 0.776080 1.227071 0.221169 15 1 0 1.248358 2.113766 -0.183840 16 1 0 0.815225 1.281031 1.302237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083122 0.000000 3 H 1.083193 1.757691 0.000000 4 C 1.498429 2.145793 2.153386 0.000000 5 H 2.205099 3.050111 2.444328 1.075766 0.000000 6 C 2.465173 2.702974 3.345657 1.319509 2.076320 7 H 3.451563 3.769169 4.245705 2.099227 2.427817 8 H 2.716139 2.555305 3.718309 2.093514 3.042115 9 C 3.182640 3.584348 4.130784 2.878028 3.438731 10 H 3.313408 3.973737 4.105580 2.720477 2.941638 11 H 4.058807 4.281120 5.069471 3.624049 4.231114 12 C 2.524505 2.776642 3.449288 2.881278 3.615917 13 H 3.080663 2.955863 4.019506 3.615917 4.489592 14 C 1.613978 2.203633 2.210446 2.524505 3.080663 15 H 2.210446 2.490530 2.523677 3.449288 4.019505 16 H 2.203632 3.072739 2.490530 2.776641 2.955862 6 7 8 9 10 6 C 0.000000 7 H 1.074356 0.000000 8 H 1.070578 1.816860 0.000000 9 C 2.512292 2.889900 2.561954 0.000000 10 H 2.561954 2.704703 3.013940 1.070579 0.000000 11 H 2.889900 3.043461 2.704703 1.074356 1.816860 12 C 2.878027 3.624048 2.720477 1.319509 2.093514 13 H 3.438730 4.231113 2.941637 2.076320 3.042115 14 C 3.182640 4.058806 3.313408 2.465173 2.716139 15 H 4.130783 5.069471 4.105579 3.345657 3.718309 16 H 3.584348 4.281119 3.973736 2.702974 2.555305 11 12 13 14 15 11 H 0.000000 12 C 2.099227 0.000000 13 H 2.427817 1.075766 0.000000 14 C 3.451563 1.498429 2.205099 0.000000 15 H 4.245705 2.153386 2.444328 1.083193 0.000000 16 H 3.769169 2.145793 3.050111 1.083122 1.757691 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): 4.5705972 3.8673283 2.4008221 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 230.8108620217 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) = -231.665611612 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 2.37D-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 0.007275352 -0.000919985 0.001073187 2 1 0.000401157 -0.000225274 0.000091201 3 1 0.000406037 -0.000074815 -0.000138423 4 6 -0.001197726 0.000349602 0.000832512 5 1 -0.000595378 0.000437372 -0.000191781 6 6 -0.022285679 0.000314360 -0.003899292 7 1 -0.003344911 0.000441642 -0.000773667 8 1 -0.000948590 -0.000323091 0.000184408 9 6 0.022285652 0.000314736 0.003899289 10 1 0.000948594 -0.000323074 -0.000184408 11 1 0.003344901 0.000441697 0.000773667 12 6 0.001197719 0.000349633 -0.000832514 13 1 0.000595371 0.000437382 0.000191781 14 6 -0.007275314 -0.000920086 -0.001073181 15 1 -0.000406035 -0.000074821 0.000138422 16 1 -0.000401150 -0.000225279 -0.000091200 ------------------------------------------------------------------- Cartesian Forces: Max 0.022285679 RMS 0.004929271 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 = 0.31392 NET REACTION COORDINATE UP TO THIS POINT = 3.14161 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768486 1.225636 -0.220301 2 1 0 -0.810088 1.277145 -1.301559 3 1 0 -1.243486 2.112707 0.181274 4 6 0 -1.413794 -0.030274 0.288495 5 1 0 -1.861491 0.014607 1.265672 6 6 0 -1.247867 -1.196005 -0.304968 7 1 0 -1.564834 -2.118156 0.146090 8 1 0 -0.810336 -1.279025 -1.278656 9 6 0 1.247886 -1.195985 0.304968 10 1 0 0.810357 -1.279012 1.278655 11 1 0 1.564868 -2.118131 -0.146090 12 6 0 1.413794 -0.030252 -0.288495 13 1 0 1.861491 0.014636 -1.265672 14 6 0 0.768466 1.225648 0.220302 15 1 0 1.243453 2.112727 -0.181274 16 1 0 0.810067 1.277157 1.301560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083283 0.000000 3 H 1.083413 1.756358 0.000000 4 C 1.500869 2.145246 2.152410 0.000000 5 H 2.206665 3.047972 2.441286 1.075789 0.000000 6 C 2.470085 2.702094 3.344253 1.318582 2.075819 7 H 3.456784 3.767412 4.243195 2.098176 2.426962 8 H 2.719410 2.556272 3.717911 2.092726 3.041712 9 C 3.194669 3.596187 4.143631 2.905803 3.472278 10 H 3.318566 3.977096 4.114156 2.736167 2.968567 11 H 4.078091 4.301561 5.088616 3.663392 4.275696 12 C 2.518780 2.771505 3.445881 2.885858 3.625596 13 H 3.078327 2.955089 4.017019 3.625596 4.502033 14 C 1.598859 2.193295 2.199170 2.518779 3.078327 15 H 2.199170 2.484002 2.513226 3.445881 4.017019 16 H 2.193295 3.066127 2.484002 2.771504 2.955088 6 7 8 9 10 6 C 0.000000 7 H 1.074376 0.000000 8 H 1.070697 1.817500 0.000000 9 C 2.569202 2.964293 2.598276 0.000000 10 H 2.598276 2.761955 3.027620 1.070697 0.000000 11 H 2.964293 3.143311 2.761956 1.074376 1.817500 12 C 2.905803 3.663391 2.736167 1.318582 2.092726 13 H 3.472277 4.275696 2.968566 2.075819 3.041712 14 C 3.194669 4.078090 3.318565 2.470085 2.719410 15 H 4.143631 5.088616 4.114156 3.344253 3.717911 16 H 3.596186 4.301560 3.977095 2.702094 2.556272 11 12 13 14 15 11 H 0.000000 12 C 2.098176 0.000000 13 H 2.426962 1.075789 0.000000 14 C 3.456785 1.500869 2.206665 0.000000 15 H 4.243195 2.152410 2.441286 1.083413 0.000000 16 H 3.767412 2.145246 3.047972 1.083283 1.756358 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): 4.5762417 3.8100523 2.3808447 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 230.4024792546 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) = -231.668864433 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= 1.75D-14 2.17D-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 0.004240765 -0.001199765 0.000270962 2 1 0.000275633 -0.000253753 0.000018992 3 1 0.000234142 -0.000068403 -0.000181137 4 6 -0.002011638 0.000435667 0.000525408 5 1 -0.000539137 0.000412490 -0.000164168 6 6 -0.019754756 0.000482785 -0.003097953 7 1 -0.002993828 0.000511474 -0.000668320 8 1 -0.001027317 -0.000320689 0.000109271 9 6 0.019754730 0.000483117 0.003097950 10 1 0.001027321 -0.000320671 -0.000109271 11 1 0.002993817 0.000511523 0.000668320 12 6 0.002011633 0.000435708 -0.000525410 13 1 0.000539130 0.000412499 0.000164167 14 6 -0.004240728 -0.001199821 -0.000270956 15 1 -0.000234140 -0.000068406 0.000181137 16 1 -0.000275626 -0.000253756 -0.000018992 ------------------------------------------------------------------- Cartesian Forces: Max 0.019754756 RMS 0.004260536 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 = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 3.45565 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763408 1.223691 -0.220288 2 1 0 -0.805930 1.272349 -1.301759 3 1 0 -1.240247 2.111625 0.177665 4 6 0 -1.417356 -0.029409 0.289136 5 1 0 -1.871021 0.021639 1.263283 6 6 0 -1.276243 -1.195133 -0.309253 7 1 0 -1.616566 -2.111502 0.136487 8 1 0 -0.828501 -1.284362 -1.277917 9 6 0 1.276262 -1.195112 0.309253 10 1 0 0.828522 -1.284349 1.277917 11 1 0 1.616600 -2.111476 -0.136487 12 6 0 1.417357 -0.029387 -0.289136 13 1 0 1.871021 0.021669 -1.263283 14 6 0 0.763389 1.223703 0.220288 15 1 0 1.240213 2.111645 -0.177665 16 1 0 0.805909 1.272362 1.301759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083400 0.000000 3 H 1.083590 1.755480 0.000000 4 C 1.502472 2.144613 2.151237 0.000000 5 H 2.207424 3.046003 2.438131 1.075816 0.000000 6 C 2.474191 2.700875 3.342608 1.317912 2.075371 7 H 3.461023 3.765120 4.240060 2.097164 2.425842 8 H 2.722710 2.556922 3.717658 2.092203 3.041412 9 C 3.208003 3.608220 4.157481 2.935106 3.506573 10 H 3.327030 3.982822 4.125894 2.756181 2.998892 11 H 4.098146 4.321664 5.108311 3.704193 4.321231 12 C 2.516084 2.768199 3.444516 2.893094 3.636762 13 H 3.077810 2.954953 4.015499 3.636762 4.515132 14 C 1.589093 2.186723 2.191980 2.516084 3.077810 15 H 2.191980 2.480868 2.505781 3.444516 4.015499 16 H 2.186723 3.062080 2.480868 2.768198 2.954953 6 7 8 9 10 6 C 0.000000 7 H 1.074354 0.000000 8 H 1.070861 1.818170 0.000000 9 C 2.626373 3.039420 2.637632 0.000000 10 H 2.637632 2.822322 3.045983 1.070861 0.000000 11 H 3.039420 3.244669 2.822322 1.074354 1.818170 12 C 2.935106 3.704193 2.756180 1.317912 2.092203 13 H 3.506572 4.321231 2.998892 2.075371 3.041412 14 C 3.208002 4.098146 3.327029 2.474192 2.722710 15 H 4.157480 5.108311 4.125893 3.342608 3.717658 16 H 3.608219 4.321664 3.982821 2.700875 2.556922 11 12 13 14 15 11 H 0.000000 12 C 2.097164 0.000000 13 H 2.425842 1.075816 0.000000 14 C 3.461023 1.502472 2.207424 0.000000 15 H 4.240060 2.151237 2.438131 1.083590 0.000000 16 H 3.765120 2.144613 3.046003 1.083400 1.755480 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): 4.5841745 3.7463074 2.3587118 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 229.9229111903 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) = -231.671715821 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= 1.59D-14 2.01D-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 0.002512558 -0.001348171 -0.000214494 2 1 0.000204111 -0.000267593 -0.000023645 3 1 0.000139799 -0.000060727 -0.000212856 4 6 -0.002640712 0.000473639 0.000284442 5 1 -0.000483792 0.000379154 -0.000133722 6 6 -0.017446896 0.000591033 -0.002408589 7 1 -0.002600530 0.000526819 -0.000548516 8 1 -0.001045084 -0.000294342 0.000057262 9 6 0.017446871 0.000591326 0.002408587 10 1 0.001045088 -0.000294323 -0.000057262 11 1 0.002600519 0.000526861 0.000548516 12 6 0.002640707 0.000473690 -0.000284443 13 1 0.000483786 0.000379162 0.000133722 14 6 -0.002512521 -0.001348202 0.000214498 15 1 -0.000139798 -0.000060729 0.000212856 16 1 -0.000204105 -0.000267596 0.000023645 ------------------------------------------------------------------- Cartesian Forces: Max 0.017446896 RMS 0.003736648 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 3.76983 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759875 1.221284 -0.220930 2 1 0 -0.802192 1.266717 -1.302642 3 1 0 -1.237887 2.110560 0.173023 4 6 0 -1.422265 -0.028366 0.289516 5 1 0 -1.880674 0.028976 1.261127 6 6 0 -1.304653 -1.193998 -0.313054 7 1 0 -1.667421 -2.103972 0.127942 8 1 0 -0.849172 -1.289801 -1.277691 9 6 0 1.304672 -1.193978 0.313053 10 1 0 0.849193 -1.289788 1.277691 11 1 0 1.667454 -2.103945 -0.127943 12 6 0 1.422265 -0.028343 -0.289516 13 1 0 1.880674 0.029006 -1.261127 14 6 0 0.759855 1.221296 0.220930 15 1 0 1.237854 2.110579 -0.173022 16 1 0 0.802172 1.266730 1.302642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083492 0.000000 3 H 1.083746 1.754846 0.000000 4 C 1.503643 2.143991 2.150016 0.000000 5 H 2.207778 3.044345 2.435187 1.075850 0.000000 6 C 2.477673 2.699421 3.340783 1.317430 2.074972 7 H 3.464488 3.762544 4.236603 2.096270 2.424675 8 H 2.725852 2.557072 3.717273 2.091839 3.041178 9 C 3.221953 3.619996 4.171832 2.965703 3.541312 10 H 3.337731 3.990101 4.139874 2.779784 3.031763 11 H 4.117976 4.340557 5.127732 3.745486 4.366702 12 C 2.515553 2.766192 3.444599 2.902866 3.649273 13 H 3.078317 2.954898 4.014359 3.649273 4.528742 14 C 1.582662 2.182504 2.187249 2.515553 3.078317 15 H 2.187249 2.479905 2.499808 3.444599 4.014359 16 H 2.182504 3.059655 2.479905 2.766191 2.954898 6 7 8 9 10 6 C 0.000000 7 H 1.074304 0.000000 8 H 1.071058 1.818848 0.000000 9 C 2.683391 3.113790 2.679309 0.000000 10 H 2.679309 2.884122 3.068293 1.071058 0.000000 11 H 3.113791 3.344678 2.884122 1.074304 1.818848 12 C 2.965702 3.745486 2.779783 1.317430 2.091839 13 H 3.541312 4.366701 3.031763 2.074972 3.041178 14 C 3.221953 4.117975 3.337730 2.477673 2.725852 15 H 4.171832 5.127732 4.139874 3.340783 3.717273 16 H 3.619995 4.340557 3.990101 2.699421 2.557072 11 12 13 14 15 11 H 0.000000 12 C 2.096270 0.000000 13 H 2.424675 1.075850 0.000000 14 C 3.464488 1.503643 2.207778 0.000000 15 H 4.236603 2.150016 2.435187 1.083746 0.000000 16 H 3.762544 2.143991 3.044345 1.083492 1.754846 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): 4.5942256 3.6788329 2.3352335 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 229.3994729770 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) = -231.674226687 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. 24 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= 1.45D-14 1.88D-08. Inverted reduced A of dimension 315 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 0.001604161 -0.001429320 -0.000502818 2 1 0.000172502 -0.000272963 -0.000047809 3 1 0.000098688 -0.000053004 -0.000235189 4 6 -0.003011085 0.000500190 0.000108786 5 1 -0.000428980 0.000347119 -0.000106385 6 6 -0.015370237 0.000660300 -0.001839598 7 1 -0.002223683 0.000506033 -0.000432441 8 1 -0.001021297 -0.000258532 0.000024381 9 6 0.015370213 0.000660557 0.001839596 10 1 0.001021301 -0.000258513 -0.000024381 11 1 0.002223672 0.000506069 0.000432441 12 6 0.003011080 0.000500245 -0.000108787 13 1 0.000428975 0.000347126 0.000106385 14 6 -0.001604126 -0.001429338 0.000502822 15 1 -0.000098687 -0.000053005 0.000235189 16 1 -0.000172496 -0.000272964 0.000047809 ------------------------------------------------------------------- Cartesian Forces: Max 0.015370237 RMS 0.003299308 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 4.08409 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757186 1.218434 -0.222116 2 1 0 -0.798373 1.260256 -1.304097 3 1 0 -1.235827 2.109538 0.167313 4 6 0 -1.428311 -0.027137 0.289666 5 1 0 -1.890291 0.036625 1.259229 6 6 0 -1.333003 -1.192625 -0.316360 7 1 0 -1.716759 -2.095829 0.120616 8 1 0 -0.871871 -1.295167 -1.277856 9 6 0 1.333022 -1.192604 0.316360 10 1 0 0.871891 -1.295153 1.277856 11 1 0 1.716793 -2.095802 -0.120617 12 6 0 1.428311 -0.027114 -0.289666 13 1 0 1.890290 0.036655 -1.259229 14 6 0 0.757167 1.218446 0.222116 15 1 0 1.235794 2.109558 -0.167313 16 1 0 0.798353 1.260269 1.304097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083572 0.000000 3 H 1.083891 1.754336 0.000000 4 C 1.504586 2.143428 2.148814 0.000000 5 H 2.207936 3.043058 2.432606 1.075892 0.000000 6 C 2.480656 2.697792 3.338812 1.317085 2.074634 7 H 3.467361 3.759861 4.233036 2.095535 2.423616 8 H 2.728723 2.556615 3.716584 2.091567 3.040995 9 C 3.236052 3.631150 4.186328 2.997330 3.576276 10 H 3.349915 3.998298 4.155443 2.806299 3.066534 11 H 4.137032 4.357730 5.146431 3.786738 4.411606 12 C 2.516417 2.764872 3.445541 2.914776 3.662821 13 H 3.079178 2.954340 4.013039 3.662821 4.542623 14 C 1.578166 2.179628 2.183821 2.516417 3.079178 15 H 2.183821 2.480207 2.494170 3.445541 4.013039 16 H 2.179628 3.058139 2.480207 2.764872 2.954340 6 7 8 9 10 6 C 0.000000 7 H 1.074242 0.000000 8 H 1.071276 1.819512 0.000000 9 C 2.740077 3.186737 2.722792 0.000000 10 H 2.722792 2.946421 3.093925 1.071276 0.000000 11 H 3.186738 3.442015 2.946421 1.074242 1.819512 12 C 2.997329 3.786737 2.806299 1.317085 2.091567 13 H 3.576276 4.411606 3.066534 2.074634 3.040995 14 C 3.236052 4.137032 3.349915 2.480656 2.728724 15 H 4.186328 5.146431 4.155443 3.338812 3.716584 16 H 3.631150 4.357730 3.998297 2.697792 2.556615 11 12 13 14 15 11 H 0.000000 12 C 2.095535 0.000000 13 H 2.423616 1.075892 0.000000 14 C 3.467361 1.504586 2.207936 0.000000 15 H 4.233036 2.148814 2.432606 1.083891 0.000000 16 H 3.759861 2.143428 3.043058 1.083572 1.754336 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): 4.6063136 3.6096710 2.3110642 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 228.8549571588 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) = -231.676440451 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 1.90D-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 0.001128852 -0.001467850 -0.000691360 2 1 0.000162660 -0.000274834 -0.000062436 3 1 0.000083140 -0.000046882 -0.000252482 4 6 -0.003137730 0.000520964 -0.000014096 5 1 -0.000373007 0.000318612 -0.000083575 6 6 -0.013512962 0.000703466 -0.001378751 7 1 -0.001888739 0.000468651 -0.000329598 8 1 -0.000973083 -0.000222288 0.000004723 9 6 0.013512939 0.000703691 0.001378750 10 1 0.000973086 -0.000222271 -0.000004723 11 1 0.001888729 0.000468681 0.000329598 12 6 0.003137724 0.000521021 0.000014095 13 1 0.000373002 0.000318618 0.000083575 14 6 -0.001128819 -0.001467862 0.000691363 15 1 -0.000083139 -0.000046883 0.000252482 16 1 -0.000162654 -0.000274836 0.000062436 ------------------------------------------------------------------- Cartesian Forces: Max 0.013512962 RMS 0.002917890 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 4.39839 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754935 1.215153 -0.223824 2 1 0 -0.794127 1.252906 -1.306101 3 1 0 -1.233779 2.108561 0.160430 4 6 0 -1.435228 -0.025711 0.289617 5 1 0 -1.899656 0.044621 1.257606 6 6 0 -1.361247 -1.191025 -0.319185 7 1 0 -1.764394 -2.087231 0.114571 8 1 0 -0.896267 -1.300392 -1.278328 9 6 0 1.361266 -1.191004 0.319185 10 1 0 0.896288 -1.300379 1.278328 11 1 0 1.764427 -2.087203 -0.114571 12 6 0 1.435228 -0.025688 -0.289617 13 1 0 1.899655 0.044651 -1.257606 14 6 0 0.754916 1.215165 0.223824 15 1 0 1.233745 2.108580 -0.160430 16 1 0 0.794107 1.252918 1.306101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083644 0.000000 3 H 1.084029 1.753897 0.000000 4 C 1.505378 2.142939 2.147647 0.000000 5 H 2.207977 3.042160 2.430439 1.075938 0.000000 6 C 2.483224 2.696002 3.336697 1.316840 2.074361 7 H 3.469764 3.757159 4.229459 2.094960 2.422730 8 H 2.731286 2.555491 3.715495 2.091349 3.040857 9 C 3.250039 3.641423 4.200784 3.029713 3.611235 10 H 3.363168 4.006998 4.172259 2.835188 3.102701 11 H 4.155079 4.372902 5.164233 3.827651 4.455676 12 C 2.518101 2.763705 3.446906 2.928315 3.676995 13 H 3.079875 2.952743 4.011104 3.676995 4.556430 14 C 1.574814 2.177528 2.181073 2.518101 3.079875 15 H 2.181073 2.481331 2.488297 3.446906 4.011104 16 H 2.177528 3.057137 2.481331 2.763705 2.952743 6 7 8 9 10 6 C 0.000000 7 H 1.074177 0.000000 8 H 1.071505 1.820145 0.000000 9 C 2.796353 3.258042 2.767755 0.000000 10 H 2.767755 3.008769 3.122458 1.071505 0.000000 11 H 3.258042 3.536253 3.008770 1.074177 1.820145 12 C 3.029712 3.827650 2.835188 1.316840 2.091349 13 H 3.611234 4.455676 3.102701 2.074361 3.040857 14 C 3.250039 4.155079 3.363167 2.483224 2.731286 15 H 4.200783 5.164232 4.172259 3.336697 3.715495 16 H 3.641423 4.372901 4.006998 2.696002 2.555491 11 12 13 14 15 11 H 0.000000 12 C 2.094960 0.000000 13 H 2.422730 1.075938 0.000000 14 C 3.469764 1.505378 2.207977 0.000000 15 H 4.229459 2.147647 2.430439 1.084029 0.000000 16 H 3.757159 2.142939 3.042160 1.083644 1.753897 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): 4.6203696 3.5402128 2.2866798 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 228.3053788064 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) = -231.678391940 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= 1.24D-14 1.90D-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 0.000867130 -0.001469558 -0.000831799 2 1 0.000162659 -0.000275374 -0.000071968 3 1 0.000076437 -0.000042892 -0.000267535 4 6 -0.003075529 0.000532024 -0.000098827 5 1 -0.000315277 0.000292651 -0.000064560 6 6 -0.011859235 0.000726048 -0.001009301 7 1 -0.001600602 0.000426455 -0.000242505 8 1 -0.000912967 -0.000189497 -0.000006757 9 6 0.011859214 0.000726244 0.001009300 10 1 0.000912969 -0.000189481 0.000006757 11 1 0.001600594 0.000426480 0.000242504 12 6 0.003075523 0.000532079 0.000098826 13 1 0.000315272 0.000292656 0.000064560 14 6 -0.000867099 -0.001469567 0.000831801 15 1 -0.000076436 -0.000042893 0.000267535 16 1 -0.000162654 -0.000275376 0.000071968 ------------------------------------------------------------------- Cartesian Forces: Max 0.011859235 RMS 0.002578681 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 4.71270 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.752895 1.211463 -0.226080 2 1 0 -0.789217 1.244575 -1.308677 3 1 0 -1.231653 2.107615 0.152219 4 6 0 -1.442746 -0.024085 0.289390 5 1 0 -1.908503 0.052979 1.256283 6 6 0 -1.389361 -1.189211 -0.321547 7 1 0 -1.810329 -2.078264 0.109835 8 1 0 -0.922166 -1.305468 -1.279062 9 6 0 1.389380 -1.189189 0.321546 10 1 0 0.922187 -1.305454 1.279062 11 1 0 1.810363 -2.078235 -0.109835 12 6 0 1.442746 -0.024062 -0.289390 13 1 0 1.908502 0.053009 -1.256283 14 6 0 0.752875 1.211474 0.226080 15 1 0 1.231620 2.107635 -0.152219 16 1 0 0.789198 1.244587 1.308677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083712 0.000000 3 H 1.084163 1.753512 0.000000 4 C 1.506048 2.142525 2.146514 0.000000 5 H 2.207921 3.041664 2.428706 1.075988 0.000000 6 C 2.485445 2.694051 3.334425 1.316667 2.074148 7 H 3.471787 3.754477 4.225902 2.094519 2.422019 8 H 2.733563 2.553678 3.713958 2.091169 3.040759 9 C 3.263795 3.650632 4.215140 3.062586 3.645921 10 H 3.377310 4.015961 4.190208 2.866054 3.139851 11 H 4.172039 4.385898 5.181108 3.868026 4.498701 12 C 2.520192 2.762254 3.448402 2.942966 3.691329 13 H 3.079994 2.949621 4.008224 3.691329 4.569739 14 C 1.572194 2.175919 2.178733 2.520192 3.079994 15 H 2.178733 2.483154 2.482015 3.448402 4.008224 16 H 2.175919 3.056458 2.483154 2.762254 2.949621 6 7 8 9 10 6 C 0.000000 7 H 1.074113 0.000000 8 H 1.071738 1.820736 0.000000 9 C 2.852186 3.327674 2.814020 0.000000 10 H 2.814020 3.070989 3.153670 1.071738 0.000000 11 H 3.327674 3.627350 3.070989 1.074113 1.820736 12 C 3.062586 3.868026 2.866053 1.316667 2.091169 13 H 3.645921 4.498701 3.139850 2.074148 3.040759 14 C 3.263795 4.172039 3.377309 2.485445 2.733563 15 H 4.215140 5.181108 4.190208 3.334425 3.713958 16 H 3.650632 4.385898 4.015961 2.694051 2.553678 11 12 13 14 15 11 H 0.000000 12 C 2.094519 0.000000 13 H 2.422019 1.075988 0.000000 14 C 3.471787 1.506048 2.207921 0.000000 15 H 4.225902 2.146514 2.428706 1.084163 0.000000 16 H 3.754477 2.142525 3.041664 1.083712 1.753512 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): 4.6362847 3.4713990 2.2624159 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 227.7612126719 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) = -231.680111146 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= 1.16D-14 1.89D-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 0.000713056 -0.001438092 -0.000943993 2 1 0.000166285 -0.000274747 -0.000077833 3 1 0.000071713 -0.000040909 -0.000280876 4 6 -0.002884904 0.000530190 -0.000157934 5 1 -0.000256644 0.000267922 -0.000048478 6 6 -0.010392415 0.000731797 -0.000715709 7 1 -0.001355557 0.000384714 -0.000170270 8 1 -0.000848955 -0.000161003 -0.000013404 9 6 0.010392396 0.000731969 0.000715709 10 1 0.000848957 -0.000160988 0.000013405 11 1 0.001355549 0.000384736 0.000170270 12 6 0.002884898 0.000530241 0.000157933 13 1 0.000256640 0.000267926 0.000048478 14 6 -0.000713027 -0.001438099 0.000943995 15 1 -0.000071713 -0.000040909 0.000280876 16 1 -0.000166280 -0.000274749 0.000077833 ------------------------------------------------------------------- Cartesian Forces: Max 0.010392415 RMS 0.002275253 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.02702 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750929 1.207394 -0.228929 2 1 0 -0.783480 1.235179 -1.311859 3 1 0 -1.229457 2.106688 0.142520 4 6 0 -1.450615 -0.022264 0.288999 5 1 0 -1.916538 0.061683 1.255298 6 6 0 -1.417328 -1.187193 -0.323469 7 1 0 -1.854626 -2.068979 0.106427 8 1 0 -0.949467 -1.310405 -1.280049 9 6 0 1.417347 -1.187171 0.323469 10 1 0 0.949489 -1.310390 1.280049 11 1 0 1.854659 -2.068950 -0.106428 12 6 0 1.450615 -0.022241 -0.289000 13 1 0 1.916537 0.061714 -1.255298 14 6 0 0.750910 1.207406 0.228930 15 1 0 1.229423 2.106707 -0.142520 16 1 0 0.783460 1.235192 1.311859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083775 0.000000 3 H 1.084293 1.753180 0.000000 4 C 1.506609 2.142191 2.145414 0.000000 5 H 2.207765 3.041580 2.427426 1.076041 0.000000 6 C 2.487383 2.691945 3.331980 1.316543 2.073984 7 H 3.473505 3.751847 4.222361 2.094183 2.421458 8 H 2.735614 2.551189 3.711956 2.091021 3.040697 9 C 3.277271 3.658649 4.229399 3.095707 3.680045 10 H 3.392296 4.025058 4.209299 2.898611 3.177626 11 H 4.187902 4.396602 5.197085 3.907700 4.540465 12 C 2.522381 2.760168 3.449830 2.958246 3.705350 13 H 3.079187 2.944539 4.004134 3.705350 4.582090 14 C 1.570081 2.174662 2.176701 2.522381 3.079187 15 H 2.176701 2.485698 2.475346 3.449830 4.004134 16 H 2.174662 3.056010 2.485698 2.760168 2.944539 6 7 8 9 10 6 C 0.000000 7 H 1.074052 0.000000 8 H 1.071970 1.821281 0.000000 9 C 2.907561 3.395659 2.861515 0.000000 10 H 2.861515 3.133034 3.187497 1.071970 0.000000 11 H 3.395659 3.715387 3.133034 1.074052 1.821281 12 C 3.095706 3.907700 2.898610 1.316543 2.091021 13 H 3.680044 4.540464 3.177625 2.073984 3.040697 14 C 3.277271 4.187902 3.392296 2.487383 2.735614 15 H 4.229399 5.197085 4.209298 3.331980 3.711956 16 H 3.658649 4.396602 4.025058 2.691945 2.551189 11 12 13 14 15 11 H 0.000000 12 C 2.094183 0.000000 13 H 2.421458 1.076041 0.000000 14 C 3.473505 1.506609 2.207765 0.000000 15 H 4.222361 2.145414 2.427426 1.084293 0.000000 16 H 3.751847 2.142191 3.041580 1.083775 1.753180 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): 4.6539126 3.4038843 2.2385146 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 227.2293483897 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) = -231.681624692 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= 1.10D-14 1.86D-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 0.000617082 -0.001379673 -0.001032269 2 1 0.000170336 -0.000272340 -0.000080100 3 1 0.000067218 -0.000040745 -0.000291666 4 6 -0.002617578 0.000514968 -0.000200373 5 1 -0.000198946 0.000243627 -0.000035025 6 6 -0.009095404 0.000724943 -0.000485045 7 1 -0.001147780 0.000345429 -0.000111154 8 1 -0.000785509 -0.000136319 -0.000017024 9 6 0.009095386 0.000725092 0.000485044 10 1 0.000785511 -0.000136306 0.000017024 11 1 0.001147773 0.000345447 0.000111154 12 6 0.002617571 0.000515013 0.000200373 13 1 0.000198942 0.000243630 0.000035025 14 6 -0.000617055 -0.001379679 0.001032270 15 1 -0.000067217 -0.000040746 0.000291666 16 1 -0.000170331 -0.000272342 0.000080101 ------------------------------------------------------------------- Cartesian Forces: Max 0.009095404 RMS 0.002003955 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.34134 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748949 1.202986 -0.232410 2 1 0 -0.776800 1.224663 -1.315670 3 1 0 -1.227220 2.105761 0.131211 4 6 0 -1.458614 -0.020262 0.288450 5 1 0 -1.923473 0.070692 1.254689 6 6 0 -1.445134 -1.184982 -0.324979 7 1 0 -1.897348 -2.059413 0.104361 8 1 0 -0.978126 -1.315209 -1.281303 9 6 0 1.445153 -1.184959 0.324979 10 1 0 0.978147 -1.315194 1.281303 11 1 0 1.897381 -2.059383 -0.104361 12 6 0 1.458614 -0.020239 -0.288450 13 1 0 1.923472 0.070723 -1.254689 14 6 0 0.748930 1.202997 0.232410 15 1 0 1.227186 2.105780 -0.131211 16 1 0 0.776780 1.224675 1.315671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083836 0.000000 3 H 1.084419 1.752905 0.000000 4 C 1.507068 2.141941 2.144351 0.000000 5 H 2.207500 3.041916 2.426618 1.076096 0.000000 6 C 2.489102 2.689708 3.329352 1.316453 2.073856 7 H 3.474979 3.749303 4.218823 2.093923 2.421009 8 H 2.737518 2.548071 3.709485 2.090904 3.040667 9 C 3.290447 3.665390 4.243578 3.128852 3.713308 10 H 3.408139 4.034227 4.229573 2.932646 3.215710 11 H 4.202679 4.404937 5.212201 3.946520 4.580738 12 C 2.524431 2.757180 3.451042 2.973724 3.718610 13 H 3.077159 2.937135 3.998619 3.718610 4.593034 14 C 1.568342 2.173677 2.174946 2.524431 3.077159 15 H 2.174946 2.489030 2.468395 3.451042 3.998619 16 H 2.173677 3.055743 2.489030 2.757179 2.937135 6 7 8 9 10 6 C 0.000000 7 H 1.073993 0.000000 8 H 1.072198 1.821777 0.000000 9 C 2.962465 3.462030 2.910221 0.000000 10 H 2.910221 3.194922 3.223965 1.072198 0.000000 11 H 3.462030 3.800465 3.194922 1.073993 1.821777 12 C 3.128851 3.946519 2.932645 1.316453 2.090904 13 H 3.713308 4.580738 3.215710 2.073856 3.040667 14 C 3.290447 4.202678 3.408139 2.489102 2.737518 15 H 4.243578 5.212201 4.229572 3.329352 3.709485 16 H 3.665390 4.404937 4.034226 2.689708 2.548071 11 12 13 14 15 11 H 0.000000 12 C 2.093923 0.000000 13 H 2.421009 1.076096 0.000000 14 C 3.474979 1.507068 2.207500 0.000000 15 H 4.218823 2.144351 2.426618 1.084419 0.000000 16 H 3.749303 2.141941 3.041916 1.083836 1.752905 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): 4.6730974 3.3381338 2.2151563 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 226.7145463343 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) = -231.682956491 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. 20 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= 1.05D-14 1.83D-08. Inverted reduced A of dimension 311 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 0.000553964 -0.001301866 -0.001094947 2 1 0.000172922 -0.000267475 -0.000078469 3 1 0.000063039 -0.000042275 -0.000298635 4 6 -0.002313783 0.000487482 -0.000231467 5 1 -0.000144416 0.000219432 -0.000024372 6 6 -0.007951194 0.000709827 -0.000307026 7 1 -0.000971752 0.000309354 -0.000063688 8 1 -0.000724647 -0.000114573 -0.000018352 9 6 0.007951178 0.000709957 0.000307025 10 1 0.000724649 -0.000114560 0.000018352 11 1 0.000971746 0.000309369 0.000063688 12 6 0.002313777 0.000487522 0.000231467 13 1 0.000144413 0.000219434 0.000024372 14 6 -0.000553939 -0.001301872 0.001094948 15 1 -0.000063038 -0.000042276 0.000298635 16 1 -0.000172918 -0.000267478 0.000078469 ------------------------------------------------------------------- Cartesian Forces: Max 0.007951194 RMS 0.001762099 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.65566 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746893 1.198273 -0.236537 2 1 0 -0.769119 1.213012 -1.320102 3 1 0 -1.224969 2.104810 0.118237 4 6 0 -1.466558 -0.018102 0.287743 5 1 0 -1.929068 0.079938 1.254481 6 6 0 -1.472761 -1.182582 -0.326111 7 1 0 -1.938560 -2.049592 0.103620 8 1 0 -1.008111 -1.319872 -1.282842 9 6 0 1.472780 -1.182559 0.326111 10 1 0 1.008132 -1.319856 1.282842 11 1 0 1.938592 -2.049561 -0.103620 12 6 0 1.466558 -0.018078 -0.287743 13 1 0 1.929066 0.079969 -1.254481 14 6 0 0.746874 1.198285 0.236537 15 1 0 1.224936 2.104829 -0.118237 16 1 0 0.769100 1.213024 1.320102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083893 0.000000 3 H 1.084541 1.752690 0.000000 4 C 1.507433 2.141782 2.143327 0.000000 5 H 2.207112 3.042666 2.426296 1.076155 0.000000 6 C 2.490659 2.687379 3.326528 1.316385 2.073751 7 H 3.476263 3.746887 4.215267 2.093714 2.420634 8 H 2.739351 2.544407 3.706548 2.090818 3.040665 9 C 3.303314 3.670816 4.257682 3.161825 3.745443 10 H 3.424851 4.043435 4.251045 2.967975 3.253824 11 H 4.216388 4.410886 5.226484 3.984349 4.619307 12 C 2.526163 2.753107 3.451926 2.989038 3.730729 13 H 3.073691 2.927165 3.991525 3.730729 4.602183 14 C 1.566888 2.172919 2.173464 2.526163 3.073691 15 H 2.173464 2.493205 2.461291 3.451925 3.991525 16 H 2.172919 3.055617 2.493205 2.753107 2.927166 6 7 8 9 10 6 C 0.000000 7 H 1.073938 0.000000 8 H 1.072419 1.822225 0.000000 9 C 3.016887 3.526824 2.960136 0.000000 10 H 2.960136 3.256696 3.263123 1.072419 0.000000 11 H 3.526824 3.882687 3.256696 1.073938 1.822225 12 C 3.161825 3.984349 2.967975 1.316385 2.090818 13 H 3.745442 4.619307 3.253824 2.073751 3.040665 14 C 3.303314 4.216388 3.424850 2.490659 2.739351 15 H 4.257681 5.226484 4.251045 3.326528 3.706548 16 H 3.670816 4.410885 4.043434 2.687379 2.544407 11 12 13 14 15 11 H 0.000000 12 C 2.093714 0.000000 13 H 2.420634 1.076155 0.000000 14 C 3.476263 1.507433 2.207112 0.000000 15 H 4.215267 2.143327 2.426296 1.084541 0.000000 16 H 3.746887 2.141782 3.042666 1.083893 1.752690 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): 4.6936991 3.2744661 2.1924738 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 226.2201632710 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) = -231.684127986 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. 20 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 1.77D-08. Inverted reduced A of dimension 311 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 0.000508959 -0.001211734 -0.001128763 2 1 0.000172780 -0.000259633 -0.000072766 3 1 0.000059624 -0.000045327 -0.000300572 4 6 -0.002003400 0.000449387 -0.000253750 5 1 -0.000095205 0.000195276 -0.000016842 6 6 -0.006943435 0.000690070 -0.000173586 7 1 -0.000822755 0.000276809 -0.000026861 8 1 -0.000666892 -0.000094929 -0.000017583 9 6 0.006943420 0.000690183 0.000173586 10 1 0.000666894 -0.000094918 0.000017582 11 1 0.000822750 0.000276822 0.000026861 12 6 0.002003394 0.000449421 0.000253750 13 1 0.000095202 0.000195277 0.000016842 14 6 -0.000508937 -0.001211740 0.001128763 15 1 -0.000059623 -0.000045328 0.000300572 16 1 -0.000172776 -0.000259635 0.000072766 ------------------------------------------------------------------- Cartesian Forces: Max 0.006943435 RMS 0.001547219 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.96998 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744722 1.193293 -0.241292 2 1 0 -0.760444 1.200264 -1.325104 3 1 0 -1.222716 2.103802 0.103637 4 6 0 -1.474302 -0.015812 0.286879 5 1 0 -1.933161 0.089330 1.254680 6 6 0 -1.500196 -1.179993 -0.326908 7 1 0 -1.978336 -2.039533 0.104143 8 1 0 -1.039374 -1.324361 -1.284686 9 6 0 1.500214 -1.179969 0.326908 10 1 0 1.039396 -1.324345 1.284686 11 1 0 1.978369 -2.039501 -0.104143 12 6 0 1.474302 -0.015788 -0.286879 13 1 0 1.933159 0.089361 -1.254680 14 6 0 0.744703 1.193305 0.241292 15 1 0 1.222683 2.103822 -0.103636 16 1 0 0.760425 1.200276 1.325104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083948 0.000000 3 H 1.084657 1.752535 0.000000 4 C 1.507709 2.141710 2.142344 0.000000 5 H 2.206593 3.043801 2.426465 1.076218 0.000000 6 C 2.492099 2.685005 3.323503 1.316329 2.073658 7 H 3.477397 3.744635 4.211673 2.093535 2.420296 8 H 2.741181 2.540309 3.703155 2.090761 3.040684 9 C 3.315865 3.674946 4.271692 3.194466 3.776234 10 H 3.442410 4.052663 4.273666 3.004422 3.291727 11 H 4.229065 4.414512 5.239951 4.021088 4.656005 12 C 2.527454 2.747869 3.452401 3.003908 3.741425 13 H 3.068659 2.914543 3.982782 3.741424 4.609264 14 C 1.565654 2.172352 2.172255 2.527454 3.068659 15 H 2.172255 2.498238 2.454168 3.452401 3.982782 16 H 2.172352 3.055592 2.498237 2.747869 2.914543 6 7 8 9 10 6 C 0.000000 7 H 1.073887 0.000000 8 H 1.072631 1.822626 0.000000 9 C 3.070820 3.590096 3.011245 0.000000 10 H 3.011245 3.318416 3.304990 1.072631 0.000000 11 H 3.590096 3.962183 3.318415 1.073887 1.822626 12 C 3.194466 4.021088 3.004422 1.316329 2.090761 13 H 3.776234 4.656005 3.291727 2.073658 3.040684 14 C 3.315865 4.229065 3.442410 2.492099 2.741181 15 H 4.271692 5.239951 4.273666 3.323503 3.703155 16 H 3.674946 4.414512 4.052663 2.685005 2.540309 11 12 13 14 15 11 H 0.000000 12 C 2.093535 0.000000 13 H 2.420296 1.076218 0.000000 14 C 3.477397 1.507709 2.206593 0.000000 15 H 4.211673 2.142344 2.426465 1.084657 0.000000 16 H 3.744635 2.141710 3.043801 1.083948 1.752535 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): 4.7156117 3.2130644 2.1705523 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 225.7483345837 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) = -231.685158162 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= 9.89D-15 1.70D-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 0.000472493 -0.001114952 -0.001130914 2 1 0.000169069 -0.000248474 -0.000063214 3 1 0.000057246 -0.000049569 -0.000296525 4 6 -0.001707550 0.000402401 -0.000268102 5 1 -0.000053041 0.000171237 -0.000012606 6 6 -0.006056640 0.000668167 -0.000078261 7 1 -0.000696767 0.000247883 0.000000090 8 1 -0.000611977 -0.000076763 -0.000014811 9 6 0.006056626 0.000668265 0.000078261 10 1 0.000611978 -0.000076753 0.000014811 11 1 0.000696762 0.000247894 -0.000000090 12 6 0.001707545 0.000402430 0.000268102 13 1 0.000053038 0.000171238 0.000012606 14 6 -0.000472474 -0.001114958 0.001130914 15 1 -0.000057246 -0.000049570 0.000296525 16 1 -0.000169064 -0.000248476 0.000063214 ------------------------------------------------------------------- Cartesian Forces: Max 0.006056640 RMS 0.001356745 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.28430 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742416 1.188076 -0.246616 2 1 0 -0.750856 1.186513 -1.330582 3 1 0 -1.220453 2.102698 0.087556 4 6 0 -1.481751 -0.013431 0.285863 5 1 0 -1.935695 0.098757 1.255263 6 6 0 -1.527429 -1.177208 -0.327429 7 1 0 -2.016783 -2.029248 0.105806 8 1 0 -1.071840 -1.328621 -1.286845 9 6 0 1.527448 -1.177183 0.327429 10 1 0 1.071862 -1.328604 1.286844 11 1 0 2.016815 -2.029216 -0.105806 12 6 0 1.481752 -0.013408 -0.285864 13 1 0 1.935693 0.098788 -1.255263 14 6 0 0.742397 1.188088 0.246616 15 1 0 1.220419 2.102717 -0.087556 16 1 0 0.750837 1.186525 1.330582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084000 0.000000 3 H 1.084768 1.752436 0.000000 4 C 1.507903 2.141721 2.141402 0.000000 5 H 2.205940 3.045267 2.427115 1.076284 0.000000 6 C 2.493460 2.682640 3.320275 1.316279 2.073567 7 H 3.478417 3.742579 4.208022 2.093370 2.419966 8 H 2.743057 2.535911 3.699326 2.090733 3.040718 9 C 3.328102 3.677870 4.285571 3.226659 3.805556 10 H 3.460750 4.061900 4.297305 3.041806 3.329227 11 H 4.240773 4.415992 5.252619 4.056693 4.690748 12 C 2.528246 2.741492 3.452427 3.018149 3.750546 13 H 3.062056 2.899373 3.972414 3.750545 4.614151 14 C 1.564593 2.171949 2.171311 2.528246 3.062056 15 H 2.171311 2.504090 2.447146 3.452427 3.972414 16 H 2.171949 3.055630 2.504090 2.741492 2.899373 6 7 8 9 10 6 C 0.000000 7 H 1.073840 0.000000 8 H 1.072831 1.822984 0.000000 9 C 3.124278 3.651945 3.063513 0.000000 10 H 3.063513 3.380159 3.349527 1.072831 0.000000 11 H 3.651945 4.039145 3.380159 1.073840 1.822984 12 C 3.226659 4.056693 3.041805 1.316279 2.090733 13 H 3.805556 4.690748 3.329227 2.073567 3.040718 14 C 3.328102 4.240773 3.460749 2.493460 2.743057 15 H 4.285571 5.252619 4.297305 3.320275 3.699326 16 H 3.677870 4.415992 4.061900 2.682640 2.535911 11 12 13 14 15 11 H 0.000000 12 C 2.093370 0.000000 13 H 2.419966 1.076284 0.000000 14 C 3.478417 1.507903 2.205940 0.000000 15 H 4.208022 2.141402 2.427115 1.084768 0.000000 16 H 3.742579 2.141721 3.045267 1.084000 1.752436 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): 4.7387729 3.1539745 2.1494231 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 225.2998817016 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) = -231.686063451 A.U. after 9 cycles Convg = 0.8026D-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. 20 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= 9.71D-15 1.63D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000438128 -0.001015682 -0.001100191 2 1 0.000161343 -0.000233865 -0.000050548 3 1 0.000055851 -0.000054450 -0.000285920 4 6 -0.001439790 0.000348216 -0.000274700 5 1 -0.000019028 0.000147456 -0.000011475 6 6 -0.005276127 0.000645512 -0.000015588 7 1 -0.000590289 0.000222442 0.000017960 8 1 -0.000559306 -0.000059690 -0.000010323 9 6 0.005276115 0.000645597 0.000015588 10 1 0.000559307 -0.000059681 0.000010323 11 1 0.000590285 0.000222452 -0.000017960 12 6 0.001439785 0.000348240 0.000274701 13 1 0.000019026 0.000147456 0.000011475 14 6 -0.000438111 -0.001015688 0.001100191 15 1 -0.000055850 -0.000054451 0.000285920 16 1 -0.000161339 -0.000233867 0.000050549 ------------------------------------------------------------------- Cartesian Forces: Max 0.005276127 RMS 0.001187894 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 6.59863 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739980 1.182652 -0.252406 2 1 0 -0.740512 1.171911 -1.336399 3 1 0 -1.218154 2.101449 0.070252 4 6 0 -1.488862 -0.011006 0.284708 5 1 0 -1.936722 0.108092 1.256187 6 6 0 -1.554473 -1.174212 -0.327749 7 1 0 -2.054046 -2.018740 0.108417 8 1 0 -1.105404 -1.332572 -1.289324 9 6 0 1.554491 -1.174187 0.327749 10 1 0 1.105426 -1.332555 1.289324 11 1 0 2.054078 -2.018707 -0.108417 12 6 0 1.488862 -0.010982 -0.284708 13 1 0 1.936720 0.108123 -1.256187 14 6 0 0.739961 1.182664 0.252406 15 1 0 1.218121 2.101468 -0.070252 16 1 0 0.740493 1.171923 1.336399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084047 0.000000 3 H 1.084872 1.752384 0.000000 4 C 1.508024 2.141801 2.140500 0.000000 5 H 2.205159 3.046988 2.428220 1.076353 0.000000 6 C 2.494771 2.680336 3.316846 1.316228 2.073469 7 H 3.479350 3.740738 4.204298 2.093205 2.419619 8 H 2.745011 2.531363 3.695086 2.090730 3.040762 9 C 3.340040 3.679756 4.299263 3.258350 3.833381 10 H 3.479758 4.071149 4.321752 3.079947 3.366189 11 H 4.251611 4.415622 5.264515 4.091190 4.723549 12 C 2.528545 2.734118 3.451999 3.031679 3.758080 13 H 3.053999 2.881953 3.960558 3.758080 4.616881 14 C 1.563669 2.171685 2.170613 2.528545 3.054000 15 H 2.170613 2.510666 2.440323 3.451999 3.960558 16 H 2.171685 3.055688 2.510666 2.734118 2.881953 6 7 8 9 10 6 C 0.000000 7 H 1.073798 0.000000 8 H 1.073017 1.823301 0.000000 9 C 3.177316 3.712535 3.116898 0.000000 10 H 3.116898 3.442042 3.396644 1.073017 0.000000 11 H 3.712535 4.113843 3.442042 1.073798 1.823301 12 C 3.258350 4.091190 3.079947 1.316228 2.090730 13 H 3.833381 4.723549 3.366188 2.073469 3.040762 14 C 3.340040 4.251611 3.479758 2.494771 2.745011 15 H 4.299263 5.264514 4.321752 3.316846 3.695086 16 H 3.679756 4.415622 4.071149 2.680336 2.531363 11 12 13 14 15 11 H 0.000000 12 C 2.093205 0.000000 13 H 2.419619 1.076353 0.000000 14 C 3.479350 1.508024 2.205159 0.000000 15 H 4.204298 2.140500 2.428220 1.084872 0.000000 16 H 3.740738 2.141801 3.046988 1.084047 1.752384 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): 4.7631691 3.0971053 2.1290589 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 224.8741889601 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) = -231.686857714 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. 21 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= 9.40D-15 1.53D-08. Inverted reduced A of dimension 312 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 0.000401658 -0.000916785 -0.001037715 2 1 0.000149595 -0.000215914 -0.000035978 3 1 0.000055077 -0.000059211 -0.000268670 4 6 -0.001207060 0.000288440 -0.000273624 5 1 0.000006532 0.000124084 -0.000012823 6 6 -0.004587979 0.000622728 0.000019365 7 1 -0.000500145 0.000200103 0.000027784 8 1 -0.000508349 -0.000043495 -0.000004718 9 6 0.004587968 0.000622801 -0.000019365 10 1 0.000508349 -0.000043487 0.000004718 11 1 0.000500142 0.000200111 -0.000027784 12 6 0.001207057 0.000288460 0.000273625 13 1 -0.000006534 0.000124084 0.000012823 14 6 -0.000401642 -0.000916790 0.001037714 15 1 -0.000055076 -0.000059212 0.000268670 16 1 -0.000149591 -0.000215916 0.000035978 ------------------------------------------------------------------- Cartesian Forces: Max 0.004587979 RMS 0.001037773 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 6.91296 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737436 1.177043 -0.258521 2 1 0 -0.729639 1.156660 -1.342389 3 1 0 -1.215786 2.100006 0.052083 4 6 0 -1.495638 -0.008590 0.283435 5 1 0 -1.936386 0.117189 1.257400 6 6 0 -1.581359 -1.170985 -0.327965 7 1 0 -2.090313 -2.008007 0.111721 8 1 0 -1.139953 -1.336109 -1.292137 9 6 0 1.581378 -1.170960 0.327965 10 1 0 1.139975 -1.336091 1.292137 11 1 0 2.090345 -2.007974 -0.111721 12 6 0 1.495638 -0.008566 -0.283435 13 1 0 1.936384 0.117220 -1.257400 14 6 0 0.737417 1.177055 0.258521 15 1 0 1.215753 2.100025 -0.052083 16 1 0 0.729621 1.156671 1.342389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084088 0.000000 3 H 1.084968 1.752368 0.000000 4 C 1.508082 2.141930 2.139630 0.000000 5 H 2.204266 3.048875 2.429736 1.076423 0.000000 6 C 2.496050 2.678137 3.313226 1.316176 2.073359 7 H 3.480215 3.739116 4.200491 2.093034 2.419242 8 H 2.747056 2.526813 3.690469 2.090752 3.040808 9 C 3.351713 3.680856 4.312709 3.289546 3.859772 10 H 3.499293 4.080440 4.346735 3.118684 3.402532 11 H 4.261716 4.413815 5.275683 4.124676 4.754510 12 C 2.528420 2.725985 3.451155 3.044515 3.764143 13 H 3.044716 2.862750 3.947450 3.764143 4.617636 14 C 1.562857 2.171539 2.170129 2.528420 3.044716 15 H 2.170129 2.517813 2.433769 3.451155 3.947450 16 H 2.171539 3.055728 2.517813 2.725985 2.862750 6 7 8 9 10 6 C 0.000000 7 H 1.073761 0.000000 8 H 1.073188 1.823580 0.000000 9 C 3.230039 3.772098 3.171379 0.000000 10 H 3.171380 3.504227 3.446236 1.073188 0.000000 11 H 3.772098 4.186625 3.504227 1.073761 1.823580 12 C 3.289546 4.124676 3.118684 1.316176 2.090752 13 H 3.859772 4.754510 3.402532 2.073359 3.040808 14 C 3.351713 4.261716 3.499293 2.496050 2.747056 15 H 4.312709 5.275683 4.346735 3.313226 3.690469 16 H 3.680856 4.413815 4.080440 2.678137 2.526813 11 12 13 14 15 11 H 0.000000 12 C 2.093034 0.000000 13 H 2.419242 1.076423 0.000000 14 C 3.480215 1.508082 2.204266 0.000000 15 H 4.200491 2.139630 2.429736 1.084968 0.000000 16 H 3.739116 2.141930 3.048875 1.084088 1.752368 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): 4.7888336 3.0422444 2.1093767 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 224.4692388960 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) = -231.687552410 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. 21 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 1.53D-08. Inverted reduced A of dimension 312 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 0.000360940 -0.000820071 -0.000947080 2 1 0.000134243 -0.000195053 -0.000021016 3 1 0.000054330 -0.000063039 -0.000245277 4 6 -0.001010566 0.000224669 -0.000265106 5 1 0.000024056 0.000101264 -0.000015736 6 6 -0.003979121 0.000599983 0.000031307 7 1 -0.000423585 0.000180300 0.000030845 8 1 -0.000458698 -0.000028096 0.000001222 9 6 0.003979110 0.000600046 -0.000031307 10 1 0.000458698 -0.000028088 -0.000001223 11 1 0.000423582 0.000180307 -0.000030845 12 6 0.001010563 0.000224686 0.000265107 13 1 -0.000024057 0.000101264 0.000015736 14 6 -0.000360926 -0.000820076 0.000947080 15 1 -0.000054329 -0.000063040 0.000245277 16 1 -0.000134240 -0.000195055 0.000021016 ------------------------------------------------------------------- Cartesian Forces: Max 0.003979121 RMS 0.000903578 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 7.22731 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734827 1.171270 -0.264791 2 1 0 -0.718522 1.140999 -1.348368 3 1 0 -1.213316 2.098322 0.033484 4 6 0 -1.502117 -0.006247 0.282075 5 1 0 -1.934883 0.125878 1.258853 6 6 0 -1.608147 -1.167499 -0.328192 7 1 0 -2.125799 -1.997044 0.115408 8 1 0 -1.175384 -1.339098 -1.295319 9 6 0 1.608165 -1.167473 0.328192 10 1 0 1.175405 -1.339079 1.295319 11 1 0 2.125831 -1.997011 -0.115409 12 6 0 1.502117 -0.006223 -0.282075 13 1 0 1.934881 0.125909 -1.258853 14 6 0 0.734808 1.171282 0.264791 15 1 0 1.213282 2.098342 -0.033484 16 1 0 0.718504 1.141010 1.348369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084123 0.000000 3 H 1.085056 1.752371 0.000000 4 C 1.508092 2.142088 2.138788 0.000000 5 H 2.203286 3.050837 2.431609 1.076494 0.000000 6 C 2.497308 2.676071 3.309424 1.316121 2.073233 7 H 3.481030 3.737698 4.196590 2.092853 2.418825 8 H 2.749186 2.522383 3.685514 2.090794 3.040854 9 C 3.363177 3.681491 4.325856 3.320306 3.884853 10 H 3.519202 4.089845 4.371950 3.157883 3.438215 11 H 4.271262 4.411081 5.286192 4.157299 4.783790 12 C 2.527984 2.717413 3.449966 3.056744 3.768936 13 H 3.034514 2.842353 3.933407 3.768936 4.616700 14 C 1.562140 2.171490 2.169814 2.527984 3.034514 15 H 2.169814 2.525331 2.427522 3.449966 3.933407 16 H 2.171490 3.055722 2.525331 2.717413 2.842353 6 7 8 9 10 6 C 0.000000 7 H 1.073727 0.000000 8 H 1.073343 1.823824 0.000000 9 C 3.282606 3.830921 3.226978 0.000000 10 H 3.226978 3.566939 3.498230 1.073343 0.000000 11 H 3.830921 4.257891 3.566939 1.073727 1.823824 12 C 3.320306 4.157299 3.157883 1.316121 2.090794 13 H 3.884853 4.783790 3.438215 2.073233 3.040854 14 C 3.363177 4.271262 3.519202 2.497308 2.749186 15 H 4.325856 5.286192 4.371950 3.309424 3.685514 16 H 3.681491 4.411081 4.089845 2.676071 2.522383 11 12 13 14 15 11 H 0.000000 12 C 2.092853 0.000000 13 H 2.418825 1.076494 0.000000 14 C 3.481030 1.508092 2.203286 0.000000 15 H 4.196590 2.138788 2.431609 1.085056 0.000000 16 H 3.737698 2.142088 3.050837 1.084123 1.752371 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): 4.8158396 2.9890933 2.0902516 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 224.0818954998 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) = -231.688156986 A.U. after 9 cycles Convg = 0.5081D-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. 20 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= 9.25D-15 1.50D-08. Inverted reduced A of dimension 311 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 0.000315492 -0.000726645 -0.000834314 2 1 0.000116125 -0.000171998 -0.000007207 3 1 0.000052963 -0.000065165 -0.000216835 4 6 -0.000847212 0.000158393 -0.000249764 5 1 0.000034717 0.000079116 -0.000019195 6 6 -0.003437665 0.000577339 0.000024909 7 1 -0.000358110 0.000162363 0.000028671 8 1 -0.000410341 -0.000013440 0.000006686 9 6 0.003437655 0.000577394 -0.000024909 10 1 0.000410341 -0.000013433 -0.000006687 11 1 0.000358108 0.000162369 -0.000028671 12 6 0.000847210 0.000158407 0.000249765 13 1 -0.000034718 0.000079115 0.000019195 14 6 -0.000315480 -0.000726649 0.000834314 15 1 -0.000052962 -0.000065166 0.000216835 16 1 -0.000116122 -0.000171999 0.000007208 ------------------------------------------------------------------- Cartesian Forces: Max 0.003437665 RMS 0.000782874 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 7.54166 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732211 1.165352 -0.271028 2 1 0 -0.707482 1.125193 -1.354153 3 1 0 -1.210722 2.096356 0.014944 4 6 0 -1.508353 -0.004048 0.280674 5 1 0 -1.932409 0.133959 1.260531 6 6 0 -1.634909 -1.163716 -0.328569 7 1 0 -2.160719 -1.985855 0.119132 8 1 0 -1.211627 -1.341364 -1.298949 9 6 0 1.634928 -1.163690 0.328569 10 1 0 1.211648 -1.341345 1.298949 11 1 0 2.160751 -1.985820 -0.119132 12 6 0 1.508353 -0.004024 -0.280674 13 1 0 1.932407 0.133990 -1.260531 14 6 0 0.732193 1.165364 0.271028 15 1 0 1.210689 2.096375 -0.014944 16 1 0 0.707464 1.125204 1.354153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084151 0.000000 3 H 1.085136 1.752380 0.000000 4 C 1.508068 2.142251 2.137965 0.000000 5 H 2.202253 3.052796 2.433788 1.076563 0.000000 6 C 2.498546 2.674145 3.305451 1.316064 2.073090 7 H 3.481805 3.736454 4.192588 2.092662 2.418373 8 H 2.751379 2.518157 3.680249 2.090854 3.040895 9 C 3.374507 3.682040 4.338662 3.350713 3.908751 10 H 3.539343 4.099490 4.397082 3.197445 3.473196 11 H 4.280443 4.407997 5.296128 4.189223 4.811537 12 C 2.527382 2.708766 3.448530 3.068490 3.772691 13 H 3.023742 2.821393 3.918798 3.772691 4.614385 14 C 1.561506 2.171518 2.169618 2.527382 3.023742 15 H 2.169618 2.532993 2.421595 3.448530 3.918798 16 H 2.171518 3.055649 2.532993 2.708766 2.821393 6 7 8 9 10 6 C 0.000000 7 H 1.073697 0.000000 8 H 1.073483 1.824034 0.000000 9 C 3.335215 3.889313 3.283787 0.000000 10 H 3.283787 3.630458 3.552652 1.073483 0.000000 11 H 3.889313 4.328034 3.630458 1.073697 1.824034 12 C 3.350713 4.189223 3.197445 1.316064 2.090854 13 H 3.908751 4.811537 3.473196 2.073090 3.040895 14 C 3.374507 4.280443 3.539343 2.498546 2.751379 15 H 4.338661 5.296128 4.397082 3.305451 3.680249 16 H 3.682040 4.407997 4.099490 2.674145 2.518157 11 12 13 14 15 11 H 0.000000 12 C 2.092662 0.000000 13 H 2.418373 1.076563 0.000000 14 C 3.481805 1.508068 2.202253 0.000000 15 H 4.192588 2.137965 2.433788 1.085136 0.000000 16 H 3.736454 2.142251 3.052796 1.084151 1.752380 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): 4.8442850 2.9373201 2.0715409 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 223.7084290822 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) = -231.688679435 A.U. after 9 cycles Convg = 0.5304D-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. 20 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 1.52D-08. Inverted reduced A of dimension 311 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 0.000266329 -0.000637118 -0.000707205 2 1 0.000096385 -0.000147683 0.000004128 3 1 0.000050407 -0.000065033 -0.000184935 4 6 -0.000711027 0.000090945 -0.000228656 5 1 0.000040231 0.000057711 -0.000022377 6 6 -0.002953358 0.000554993 0.000004864 7 1 -0.000301605 0.000145615 0.000022924 8 1 -0.000363646 0.000000539 0.000011111 9 6 0.002953349 0.000555040 -0.000004863 10 1 0.000363646 0.000000545 -0.000011111 11 1 0.000301603 0.000145620 -0.000022924 12 6 0.000711026 0.000090957 0.000228656 13 1 -0.000040231 0.000057711 0.000022377 14 6 -0.000266319 -0.000637122 0.000707204 15 1 -0.000050406 -0.000065034 0.000184935 16 1 -0.000096383 -0.000147684 -0.000004128 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953358 RMS 0.000673797 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 7.85601 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729659 1.159313 -0.277035 2 1 0 -0.696863 1.109526 -1.359569 3 1 0 -1.208009 2.094074 -0.003017 4 6 0 -1.514389 -0.002080 0.279289 5 1 0 -1.929088 0.141175 1.262466 6 6 0 -1.661724 -1.159590 -0.329260 7 1 0 -2.195251 -1.974456 0.122521 8 1 0 -1.248672 -1.342679 -1.303170 9 6 0 1.661743 -1.159564 0.329260 10 1 0 1.248694 -1.342659 1.303170 11 1 0 2.195282 -1.974421 -0.122522 12 6 0 1.514389 -0.002056 -0.279289 13 1 0 1.929086 0.141206 -1.262466 14 6 0 0.729641 1.159325 0.277036 15 1 0 1.207976 2.094093 0.003017 16 1 0 0.696845 1.109536 1.359569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084174 0.000000 3 H 1.085211 1.752381 0.000000 4 C 1.508023 2.142399 2.137154 0.000000 5 H 2.201204 3.054693 2.436230 1.076631 0.000000 6 C 2.499757 2.672336 3.301306 1.316005 2.072937 7 H 3.482544 3.735332 4.188478 2.092467 2.417894 8 H 2.753596 2.514156 3.674686 2.090930 3.040934 9 C 3.385792 3.682924 4.351096 3.380840 3.931522 10 H 3.559606 4.109571 4.421837 3.237300 3.507381 11 H 4.289458 4.405169 5.305594 4.220574 4.837807 12 C 2.526764 2.700417 3.446961 3.079855 3.775588 13 H 3.012730 2.800478 3.904007 3.775588 4.610943 14 C 1.560946 2.171605 2.169487 2.526764 3.012730 15 H 2.169487 2.540555 2.415992 3.446961 3.904007 16 H 2.171605 3.055508 2.540555 2.700417 2.800478 6 7 8 9 10 6 C 0.000000 7 H 1.073669 0.000000 8 H 1.073608 1.824212 0.000000 9 C 3.388079 3.947555 3.341987 0.000000 10 H 3.341987 3.695112 3.609688 1.073608 0.000000 11 H 3.947555 4.397366 3.695112 1.073669 1.824212 12 C 3.380840 4.220574 3.237299 1.316005 2.090930 13 H 3.931521 4.837807 3.507380 2.072937 3.040934 14 C 3.385792 4.289458 3.559606 2.499757 2.753596 15 H 4.351096 5.305594 4.421837 3.301306 3.674686 16 H 3.682924 4.405169 4.109571 2.672336 2.514156 11 12 13 14 15 11 H 0.000000 12 C 2.092467 0.000000 13 H 2.417894 1.076631 0.000000 14 C 3.482544 1.508023 2.201204 0.000000 15 H 4.188478 2.137154 2.436230 1.085211 0.000000 16 H 3.735332 2.142399 3.054693 1.084174 1.752381 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): 4.8742703 2.8866210 2.0531140 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 223.3452001685 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) = -231.689126907 A.U. after 9 cycles Convg = 0.6702D-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. 20 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= 9.11D-15 1.54D-08. Inverted reduced A of dimension 311 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 0.000215521 -0.000551827 -0.000574402 2 1 0.000076323 -0.000123126 0.000012084 3 1 0.000046292 -0.000062367 -0.000151453 4 6 -0.000594969 0.000023406 -0.000203337 5 1 0.000042583 0.000037052 -0.000024934 6 6 -0.002518003 0.000533453 -0.000024103 7 1 -0.000252404 0.000129439 0.000015277 8 1 -0.000319315 0.000013943 0.000014386 9 6 0.002517994 0.000533493 0.000024103 10 1 0.000319315 0.000013948 -0.000014386 11 1 0.000252402 0.000129443 -0.000015277 12 6 0.000594969 0.000023416 0.000203338 13 1 -0.000042583 0.000037051 0.000024934 14 6 -0.000215512 -0.000551830 0.000574402 15 1 -0.000046291 -0.000062368 0.000151453 16 1 -0.000076321 -0.000123127 -0.000012084 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518003 RMS 0.000575154 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 8.17035 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727249 1.153186 -0.282616 2 1 0 -0.687019 1.094298 -1.364459 3 1 0 -1.205214 2.091452 -0.019860 4 6 0 -1.520226 -0.000450 0.277993 5 1 0 -1.924914 0.147198 1.264756 6 6 0 -1.688658 -1.155066 -0.330457 7 1 0 -2.229492 -1.962896 0.125192 8 1 0 -1.286586 -1.342742 -1.308206 9 6 0 1.688676 -1.155039 0.330457 10 1 0 1.286607 -1.342722 1.308206 11 1 0 2.229524 -1.962860 -0.125192 12 6 0 1.520226 -0.000425 -0.277993 13 1 0 1.924911 0.147229 -1.264756 14 6 0 0.727231 1.153197 0.282616 15 1 0 1.205181 2.091471 0.019860 16 1 0 0.687001 1.094309 1.364459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084191 0.000000 3 H 1.085281 1.752366 0.000000 4 C 1.507968 2.142511 2.136352 0.000000 5 H 2.200175 3.056494 2.438920 1.076696 0.000000 6 C 2.500924 2.670595 3.296978 1.315948 2.072779 7 H 3.483246 3.734262 4.184246 2.092272 2.417410 8 H 2.755785 2.510341 3.668807 2.091020 3.040974 9 C 3.397124 3.684587 4.363144 3.410701 3.953071 10 H 3.579928 4.120364 4.445951 3.277400 3.540567 11 H 4.298491 4.403205 5.314693 4.251380 4.862474 12 C 2.526259 2.692723 3.445375 3.090869 3.777679 13 H 3.001750 2.780119 3.889403 3.777679 4.606472 14 C 1.560448 2.171733 2.169368 2.526259 3.001751 15 H 2.169368 2.547766 2.410722 3.445375 3.889403 16 H 2.171733 3.055311 2.547766 2.692723 2.780119 6 7 8 9 10 6 C 0.000000 7 H 1.073642 0.000000 8 H 1.073722 1.824361 0.000000 9 C 3.441393 4.005847 3.401857 0.000000 10 H 3.401857 3.761262 3.669732 1.073722 0.000000 11 H 4.005847 4.466040 3.761262 1.073642 1.824361 12 C 3.410701 4.251380 3.277400 1.315948 2.091020 13 H 3.953071 4.862474 3.540567 2.072779 3.040974 14 C 3.397124 4.298491 3.579928 2.500924 2.755785 15 H 4.363144 5.314693 4.445951 3.296978 3.668807 16 H 3.684587 4.403205 4.120364 2.670595 2.510341 11 12 13 14 15 11 H 0.000000 12 C 2.092272 0.000000 13 H 2.417410 1.076696 0.000000 14 C 3.483246 1.507968 2.200175 0.000000 15 H 4.184246 2.136352 2.438920 1.085281 0.000000 16 H 3.734262 2.142511 3.056494 1.084191 1.752366 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): 4.9058676 2.8367818 2.0348831 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 222.9893766873 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) = -231.689506255 A.U. after 9 cycles Convg = 0.7978D-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. 20 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= 9.10D-15 1.56D-08. Inverted reduced A of dimension 311 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 0.000165767 -0.000471060 -0.000444244 2 1 0.000057211 -0.000099285 0.000016247 3 1 0.000040501 -0.000057163 -0.000118269 4 6 -0.000492709 -0.000043560 -0.000175917 5 1 0.000043678 0.000017075 -0.000027164 6 6 -0.002125722 0.000513623 -0.000057357 7 1 -0.000209346 0.000113384 0.000007263 8 1 -0.000278275 0.000026964 0.000017110 9 6 0.002125713 0.000513657 0.000057357 10 1 0.000278275 0.000026968 -0.000017110 11 1 0.000209344 0.000113387 -0.000007263 12 6 0.000492710 -0.000043551 0.000175917 13 1 -0.000043678 0.000017074 0.000027164 14 6 -0.000165760 -0.000471062 0.000444244 15 1 -0.000040500 -0.000057164 0.000118269 16 1 -0.000057210 -0.000099286 -0.000016247 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125722 RMS 0.000486422 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.48467 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725063 1.147023 -0.287572 2 1 0 -0.678306 1.079844 -1.368684 3 1 0 -1.202419 2.088476 -0.035030 4 6 0 -1.525801 0.000712 0.276867 5 1 0 -1.919690 0.151597 1.267573 6 6 0 -1.715742 -1.150080 -0.332375 7 1 0 -2.263424 -1.951260 0.126758 8 1 0 -1.325515 -1.341170 -1.314369 9 6 0 1.715761 -1.150053 0.332375 10 1 0 1.325536 -1.341150 1.314369 11 1 0 2.263455 -1.951224 -0.126758 12 6 0 1.525801 0.000737 -0.276867 13 1 0 1.919687 0.151627 -1.267573 14 6 0 0.725045 1.147034 0.287572 15 1 0 1.202386 2.088495 0.035031 16 1 0 0.678289 1.079855 1.368684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084207 0.000000 3 H 1.085348 1.752332 0.000000 4 C 1.507912 2.142571 2.135559 0.000000 5 H 2.199199 3.058190 2.441875 1.076760 0.000000 6 C 2.502025 2.668852 3.292440 1.315894 2.072629 7 H 3.483903 3.733167 4.179878 2.092084 2.416944 8 H 2.757890 2.506620 3.662559 2.091123 3.041023 9 C 3.408594 3.687492 4.374795 3.440212 3.973082 10 H 3.600302 4.132235 4.469202 3.317699 3.572390 11 H 4.307695 4.402694 5.323521 4.281522 4.885152 12 C 2.525960 2.686005 3.443882 3.101434 3.778817 13 H 2.990973 2.760684 3.875318 3.778817 4.600845 14 C 1.560002 2.171887 2.169217 2.525960 2.990973 15 H 2.169217 2.554368 2.405825 3.443882 3.875318 16 H 2.171887 3.055084 2.554368 2.686005 2.760684 6 7 8 9 10 6 C 0.000000 7 H 1.073615 0.000000 8 H 1.073827 1.824480 0.000000 9 C 3.495298 4.064250 3.463762 0.000000 10 H 3.463762 3.829268 3.733408 1.073827 0.000000 11 H 4.064249 4.533973 3.829268 1.073615 1.824480 12 C 3.440212 4.281522 3.317699 1.315894 2.091123 13 H 3.973082 4.885152 3.572390 2.072629 3.041023 14 C 3.408594 4.307695 3.600302 2.502025 2.757890 15 H 4.374795 5.323521 4.469202 3.292440 3.662559 16 H 3.687492 4.402694 4.132235 2.668852 2.506620 11 12 13 14 15 11 H 0.000000 12 C 2.092084 0.000000 13 H 2.416944 1.076760 0.000000 14 C 3.483903 1.507912 2.199199 0.000000 15 H 4.179878 2.135559 2.441875 1.085348 0.000000 16 H 3.733167 2.142571 3.058190 1.084207 1.752332 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): 4.9390839 2.7877312 2.0168298 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 222.6395781160 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) = -231.689824453 A.U. after 9 cycles Convg = 0.9696D-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. 20 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= 9.12D-15 1.58D-08. Inverted reduced A of dimension 311 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 0.000119749 -0.000395223 -0.000323767 2 1 0.000040108 -0.000076955 0.000016713 3 1 0.000033203 -0.000049670 -0.000087031 4 6 -0.000400224 -0.000109696 -0.000148811 5 1 0.000045059 -0.000002399 -0.000030228 6 6 -0.001772954 0.000496897 -0.000090548 7 1 -0.000171835 0.000097129 0.000000141 8 1 -0.000241517 0.000039899 0.000020710 9 6 0.001772946 0.000496925 0.000090549 10 1 0.000241517 0.000039903 -0.000020710 11 1 0.000171833 0.000097131 -0.000000141 12 6 0.000400225 -0.000109689 0.000148811 13 1 -0.000045058 -0.000002400 0.000030228 14 6 -0.000119742 -0.000395225 0.000323767 15 1 -0.000033202 -0.000049670 0.000087031 16 1 -0.000040107 -0.000076956 -0.000016713 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772954 RMS 0.000407707 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 8.79895 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723187 1.140906 -0.291708 2 1 0 -0.671080 1.066550 -1.372121 3 1 0 -1.199752 2.085148 -0.047944 4 6 0 -1.530966 0.001243 0.276003 5 1 0 -1.913016 0.153823 1.271146 6 6 0 -1.742953 -1.144565 -0.335254 7 1 0 -2.296875 -1.939692 0.126841 8 1 0 -1.365664 -1.337490 -1.322044 9 6 0 1.742971 -1.144538 0.335254 10 1 0 1.365686 -1.337469 1.322044 11 1 0 2.296906 -1.939655 -0.126841 12 6 0 1.530966 0.001267 -0.276003 13 1 0 1.913013 0.153854 -1.271146 14 6 0 0.723168 1.140917 0.291708 15 1 0 1.199719 2.085167 0.047945 16 1 0 0.671063 1.066561 1.372121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084222 0.000000 3 H 1.085416 1.752278 0.000000 4 C 1.507858 2.142568 2.134784 0.000000 5 H 2.198303 3.059793 2.445150 1.076825 0.000000 6 C 2.503038 2.667028 3.287653 1.315846 2.072499 7 H 3.484503 3.731969 4.175352 2.091912 2.416524 8 H 2.759858 2.502871 3.655859 2.091241 3.041093 9 C 3.420273 3.692110 4.386037 3.469148 3.990974 10 H 3.620763 4.145630 4.491396 3.358116 3.602280 11 H 4.317175 4.404195 5.332155 4.310682 4.905146 12 C 2.525911 2.680543 3.442584 3.111292 3.778618 13 H 2.980456 2.742398 3.862049 3.778618 4.593663 14 C 1.559589 2.172046 2.168999 2.525911 2.980456 15 H 2.168999 2.560089 2.401386 3.442584 3.862049 16 H 2.172046 3.054867 2.560089 2.680543 2.742398 6 7 8 9 10 6 C 0.000000 7 H 1.073587 0.000000 8 H 1.073928 1.824574 0.000000 9 C 3.549823 4.122628 3.528099 0.000000 10 H 3.528099 3.899428 3.801510 1.073928 0.000000 11 H 4.122628 4.600781 3.899428 1.073587 1.824574 12 C 3.469148 4.310682 3.358116 1.315846 2.091241 13 H 3.990974 4.905146 3.602280 2.072499 3.041093 14 C 3.420273 4.317175 3.620763 2.503038 2.759858 15 H 4.386037 5.332155 4.491396 3.287653 3.655859 16 H 3.692110 4.404195 4.145630 2.667028 2.502871 11 12 13 14 15 11 H 0.000000 12 C 2.091912 0.000000 13 H 2.416524 1.076825 0.000000 14 C 3.484503 1.507858 2.198303 0.000000 15 H 4.175352 2.134784 2.445150 1.085416 0.000000 16 H 3.731969 2.142568 3.059793 1.084222 1.752278 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): 4.9738145 2.7395850 1.9990250 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 222.2963406257 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) = -231.690088876 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 3.97D-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= 9.15D-15 1.59D-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 0.000079689 -0.000324990 -0.000217980 2 1 0.000025719 -0.000056741 0.000014092 3 1 0.000024853 -0.000040377 -0.000058997 4 6 -0.000316669 -0.000175012 -0.000124408 5 1 0.000047745 -0.000021627 -0.000036248 6 6 -0.001458207 0.000484989 -0.000119967 7 1 -0.000139739 0.000080569 -0.000005285 8 1 -0.000209988 0.000053173 0.000027598 9 6 0.001458199 0.000485013 0.000119967 10 1 0.000209987 0.000053177 -0.000027598 11 1 0.000139737 0.000080571 0.000005285 12 6 0.000316672 -0.000175007 0.000124408 13 1 -0.000047744 -0.000021627 0.000036247 14 6 -0.000079684 -0.000324991 0.000217980 15 1 -0.000024852 -0.000040378 0.000058997 16 1 -0.000025718 -0.000056742 -0.000014091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458207 RMS 0.000339696 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 9.11318 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721703 1.134953 -0.294831 2 1 0 -0.665690 1.054869 -1.374658 3 1 0 -1.197383 2.081482 -0.057990 4 6 0 -1.535495 0.000953 0.275490 5 1 0 -1.904332 0.153230 1.275724 6 6 0 -1.770172 -1.138465 -0.339327 7 1 0 -2.329501 -1.928396 0.125092 8 1 0 -1.407224 -1.331168 -1.331636 9 6 0 1.770190 -1.138436 0.339327 10 1 0 1.407245 -1.331146 1.331636 11 1 0 2.329532 -1.928359 -0.125092 12 6 0 1.535495 0.000978 -0.275490 13 1 0 1.904329 0.153260 -1.275724 14 6 0 0.721685 1.134965 0.294831 15 1 0 1.197350 2.081501 0.057990 16 1 0 0.665674 1.054879 1.374658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084241 0.000000 3 H 1.085487 1.752212 0.000000 4 C 1.507806 2.142495 2.134041 0.000000 5 H 2.197507 3.061325 2.448822 1.076893 0.000000 6 C 2.503936 2.665052 3.282574 1.315806 2.072405 7 H 3.485033 3.730601 4.170652 2.091758 2.416173 8 H 2.761640 2.498979 3.648614 2.091376 3.041197 9 C 3.432199 3.698898 4.396843 3.497119 4.005915 10 H 3.641354 4.161028 4.512336 3.398478 3.629468 11 H 4.326977 4.408222 5.340642 4.338335 4.921473 12 C 2.526108 2.676579 3.441574 3.120026 3.776488 13 H 2.970172 2.725379 3.849875 3.776488 4.584298 14 C 1.559189 2.172192 2.168686 2.526108 2.970172 15 H 2.168686 2.564639 2.397540 3.441574 3.849875 16 H 2.172192 3.054713 2.564639 2.676579 2.725379 6 7 8 9 10 6 C 0.000000 7 H 1.073557 0.000000 8 H 1.074031 1.824645 0.000000 9 C 3.604821 4.180598 3.595166 0.000000 10 H 3.595167 3.971867 3.874823 1.074031 0.000000 11 H 4.180598 4.665745 3.971867 1.073557 1.824645 12 C 3.497119 4.338334 3.398478 1.315806 2.091376 13 H 4.005915 4.921473 3.629468 2.072405 3.041197 14 C 3.432199 4.326977 3.641354 2.503936 2.761640 15 H 4.396843 5.340642 4.512336 3.282574 3.648614 16 H 3.698898 4.408222 4.161028 2.665052 2.498979 11 12 13 14 15 11 H 0.000000 12 C 2.091758 0.000000 13 H 2.416173 1.076893 0.000000 14 C 3.485033 1.507806 2.197507 0.000000 15 H 4.170652 2.134041 2.448822 1.085487 0.000000 16 H 3.730601 2.142495 3.061325 1.084241 1.752212 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): 5.0097971 2.6926736 1.9816362 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 221.9623256021 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 3575195 trying DSYEV. SCF Done: E(RHF) = -231.690307429 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= 9.19D-15 1.58D-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 0.000046980 -0.000261269 -0.000129784 2 1 0.000014322 -0.000039107 0.000009582 3 1 0.000016251 -0.000030156 -0.000035052 4 6 -0.000244150 -0.000239111 -0.000104543 5 1 0.000052301 -0.000040837 -0.000048196 6 6 -0.001181602 0.000479328 -0.000142949 7 1 -0.000113099 0.000063894 -0.000008824 8 1 -0.000184518 0.000067245 0.000040985 9 6 0.001181594 0.000479347 0.000142950 10 1 0.000184517 0.000067248 -0.000040985 11 1 0.000113099 0.000063896 0.000008824 12 6 0.000244154 -0.000239107 0.000104543 13 1 -0.000052300 -0.000040837 0.000048196 14 6 -0.000046976 -0.000261270 0.000129784 15 1 -0.000016251 -0.000030156 0.000035052 16 1 -0.000014321 -0.000039108 -0.000009582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181602 RMS 0.000283546 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 9.42732 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720688 1.129317 -0.296768 2 1 0 -0.662446 1.045293 -1.376204 3 1 0 -1.195504 2.077520 -0.064579 4 6 0 -1.539116 -0.000347 0.275393 5 1 0 -1.893050 0.149160 1.281493 6 6 0 -1.797166 -1.131749 -0.344773 7 1 0 -2.360798 -1.917632 0.121239 8 1 0 -1.450247 -1.321699 -1.343443 9 6 0 1.797184 -1.131720 0.344773 10 1 0 1.450268 -1.321676 1.343443 11 1 0 2.360829 -1.917594 -0.121240 12 6 0 1.539116 -0.000322 -0.275393 13 1 0 1.893047 0.149190 -1.281493 14 6 0 0.720670 1.129328 0.296768 15 1 0 1.195471 2.077539 0.064579 16 1 0 0.662429 1.045303 1.376204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084267 0.000000 3 H 1.085565 1.752143 0.000000 4 C 1.507758 2.142355 2.133350 0.000000 5 H 2.196826 3.062808 2.452968 1.076967 0.000000 6 C 2.504701 2.662883 3.277180 1.315775 2.072356 7 H 3.485482 3.729029 4.165774 2.091627 2.415906 8 H 2.763198 2.494865 3.640752 2.091530 3.041347 9 C 3.444349 3.708224 4.407150 3.523594 4.016954 10 H 3.662063 4.178825 4.531796 3.438468 3.653077 11 H 4.337075 4.415181 5.348986 4.363797 4.933013 12 C 2.526511 2.674317 3.440933 3.127120 3.771737 13 H 2.960058 2.709708 3.839074 3.771737 4.572026 14 C 1.558781 2.172304 2.168263 2.526511 2.960058 15 H 2.168263 2.567731 2.394462 3.440933 3.839074 16 H 2.172304 3.054676 2.567731 2.674317 2.709708 6 7 8 9 10 6 C 0.000000 7 H 1.073527 0.000000 8 H 1.074140 1.824701 0.000000 9 C 3.659894 4.237504 3.664965 0.000000 10 H 3.664965 4.046378 3.953776 1.074140 0.000000 11 H 4.237504 4.727849 4.046377 1.073527 1.824701 12 C 3.523594 4.363797 3.438468 1.315775 2.091530 13 H 4.016954 4.933012 3.653077 2.072356 3.041347 14 C 3.444349 4.337075 3.662063 2.504701 2.763198 15 H 4.407150 5.348986 4.531796 3.277180 3.640752 16 H 3.708224 4.415181 4.178825 2.662883 2.494865 11 12 13 14 15 11 H 0.000000 12 C 2.091627 0.000000 13 H 2.415906 1.076967 0.000000 14 C 3.485482 1.507758 2.196826 0.000000 15 H 4.165774 2.133350 2.452968 1.085565 0.000000 16 H 3.729029 2.142355 3.062808 1.084267 1.752143 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): 5.0465876 2.6475331 1.9649144 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 221.6421095226 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) = -231.690488451 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= 9.22D-15 1.57D-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 0.000022048 -0.000204943 -0.000060286 2 1 0.000005746 -0.000024434 0.000005118 3 1 0.000008565 -0.000020458 -0.000015824 4 6 -0.000186140 -0.000300295 -0.000089976 5 1 0.000058850 -0.000059905 -0.000069171 6 6 -0.000944256 0.000479992 -0.000158293 7 1 -0.000091769 0.000047793 -0.000011047 8 1 -0.000165587 0.000082238 0.000064081 9 6 0.000944248 0.000480007 0.000158294 10 1 0.000165586 0.000082240 -0.000064081 11 1 0.000091768 0.000047795 0.000011047 12 6 0.000186144 -0.000300292 0.000089976 13 1 -0.000058849 -0.000059905 0.000069171 14 6 -0.000022045 -0.000204943 0.000060286 15 1 -0.000008565 -0.000020458 0.000015824 16 1 -0.000005745 -0.000024434 -0.000005118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944256 RMS 0.000240526 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 9.74139 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720186 1.124151 -0.297414 2 1 0 -0.661525 1.038242 -1.376717 3 1 0 -1.194279 2.073323 -0.067300 4 6 0 -1.541589 -0.002794 0.275727 5 1 0 -1.878768 0.141140 1.288459 6 6 0 -1.823600 -1.124441 -0.351636 7 1 0 -2.390211 -1.907661 0.115182 8 1 0 -1.494533 -1.308768 -1.357500 9 6 0 1.823618 -1.124412 0.351636 10 1 0 1.494554 -1.308745 1.357500 11 1 0 2.390241 -1.907623 -0.115182 12 6 0 1.541589 -0.002770 -0.275727 13 1 0 1.878765 0.141170 -1.288459 14 6 0 0.720169 1.124163 0.297414 15 1 0 1.194246 2.073342 0.067300 16 1 0 0.661508 1.038253 1.376717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084304 0.000000 3 H 1.085653 1.752082 0.000000 4 C 1.507713 2.142158 2.132734 0.000000 5 H 2.196273 3.064251 2.457628 1.077048 0.000000 6 C 2.505321 2.660528 3.271481 1.315753 2.072354 7 H 3.485843 3.727259 4.160743 2.091519 2.415727 8 H 2.764506 2.490528 3.632260 2.091701 3.041541 9 C 3.456624 3.720244 4.416868 3.548015 4.023297 10 H 3.682770 4.199162 4.549534 3.477629 3.672360 11 H 4.347370 4.425253 5.357145 4.386396 4.938834 12 C 2.527063 2.673872 3.440723 3.132106 3.763805 13 H 2.950080 2.695478 3.829888 3.763805 4.556266 14 C 1.558346 2.172365 2.167724 2.527063 2.950080 15 H 2.167724 2.569144 2.392314 3.440723 3.829888 16 H 2.172365 3.054801 2.569144 2.673872 2.695478 6 7 8 9 10 6 C 0.000000 7 H 1.073499 0.000000 8 H 1.074255 1.824748 0.000000 9 C 3.714403 4.292522 3.737012 0.000000 10 H 3.737012 4.122311 4.038052 1.074255 0.000000 11 H 4.292522 4.786000 4.122311 1.073499 1.824748 12 C 3.548015 4.386396 3.477629 1.315753 2.091701 13 H 4.023297 4.938834 3.672360 2.072354 3.041541 14 C 3.456624 4.347370 3.682770 2.505321 2.764506 15 H 4.416868 5.357145 4.549534 3.271481 3.632260 16 H 3.720244 4.425253 4.199162 2.660528 2.490528 11 12 13 14 15 11 H 0.000000 12 C 2.091519 0.000000 13 H 2.415727 1.077048 0.000000 14 C 3.485843 1.507713 2.196273 0.000000 15 H 4.160743 2.132734 2.457628 1.085653 0.000000 16 H 3.727259 2.142158 3.064251 1.084304 1.752082 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): 5.0836286 2.6047970 1.9491361 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 221.3411761593 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) = -231.690640290 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= 5.37D-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= 9.22D-15 1.53D-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 0.000004285 -0.000156588 -0.000009181 2 1 -0.000000550 -0.000012992 0.000003078 3 1 0.000003170 -0.000013264 -0.000001705 4 6 -0.000144931 -0.000354625 -0.000080254 5 1 0.000066912 -0.000077917 -0.000100363 6 6 -0.000747380 0.000484492 -0.000166349 7 1 -0.000075015 0.000033500 -0.000013072 8 1 -0.000152844 0.000097386 0.000097907 9 6 0.000747372 0.000484504 0.000166349 10 1 0.000152843 0.000097388 -0.000097907 11 1 0.000075014 0.000033501 0.000013072 12 6 0.000144937 -0.000354623 0.000080254 13 1 -0.000066911 -0.000077918 0.000100363 14 6 -0.000004283 -0.000156588 0.000009181 15 1 -0.000003170 -0.000013264 0.000001705 16 1 0.000000550 -0.000012992 -0.000003077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747380 RMS 0.000211064 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 10.05541 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720188 1.119561 -0.296793 2 1 0 -0.662871 1.033896 -1.376237 3 1 0 -1.193778 2.068961 -0.066120 4 6 0 -1.542799 -0.006412 0.276429 5 1 0 -1.861456 0.129088 1.296385 6 6 0 -1.849148 -1.116621 -0.359770 7 1 0 -2.417331 -1.898657 0.107063 8 1 0 -1.539647 -1.292401 -1.373470 9 6 0 1.849165 -1.116592 0.359770 10 1 0 1.539668 -1.292376 1.373470 11 1 0 2.417361 -1.898618 -0.107063 12 6 0 1.542799 -0.006387 -0.276429 13 1 0 1.861453 0.129118 -1.296385 14 6 0 0.720171 1.119573 0.296793 15 1 0 1.193746 2.068980 0.066120 16 1 0 0.662855 1.033906 1.376237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084354 0.000000 3 H 1.085752 1.752036 0.000000 4 C 1.507676 2.141919 2.132212 0.000000 5 H 2.195847 3.065647 2.462787 1.077132 0.000000 6 C 2.505799 2.658041 3.265528 1.315737 2.072388 7 H 3.486120 3.725342 4.155607 2.091431 2.415623 8 H 2.765557 2.486041 3.623196 2.091876 3.041762 9 C 3.468866 3.734789 4.425905 3.569995 4.024633 10 H 3.703265 4.221802 4.565385 3.515509 3.687024 11 H 4.357708 4.438274 5.365044 4.405721 4.938576 12 C 2.527704 2.675210 3.440953 3.134735 3.752472 13 H 2.940244 2.682762 3.822432 3.752472 4.536795 14 C 1.557876 2.172366 2.167082 2.527704 2.940244 15 H 2.167082 2.568817 2.391183 3.440953 3.822432 16 H 2.172366 3.055105 2.568817 2.675210 2.682763 6 7 8 9 10 6 C 0.000000 7 H 1.073474 0.000000 8 H 1.074373 1.824789 0.000000 9 C 3.767659 4.344937 3.810391 0.000000 10 H 3.810391 4.198714 4.126483 1.074373 0.000000 11 H 4.344937 4.839432 4.198714 1.073474 1.824789 12 C 3.569995 4.405721 3.515509 1.315737 2.091876 13 H 4.024633 4.938576 3.687023 2.072388 3.041762 14 C 3.468866 4.357708 3.703265 2.505799 2.765557 15 H 4.425905 5.365044 4.565385 3.265528 3.623196 16 H 3.734789 4.438274 4.221802 2.658041 2.486041 11 12 13 14 15 11 H 0.000000 12 C 2.091431 0.000000 13 H 2.415623 1.077132 0.000000 14 C 3.486120 1.507676 2.195847 0.000000 15 H 4.155607 2.132212 2.462787 1.085752 0.000000 16 H 3.725342 2.141919 3.065647 1.084354 1.752036 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): 5.1204506 2.5649666 1.9345003 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 221.0640334687 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) = -231.690770552 A.U. after 10 cycles Convg = 0.2473D-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= 9.17D-15 1.48D-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 -0.000007718 -0.000116453 0.000025277 2 1 -0.000005226 -0.000004789 0.000005079 3 1 0.000000958 -0.000010144 0.000007386 4 6 -0.000119668 -0.000397133 -0.000074205 5 1 0.000075125 -0.000093159 -0.000139051 6 6 -0.000590809 0.000488447 -0.000168463 7 1 -0.000061720 0.000022343 -0.000015890 8 1 -0.000144664 0.000110882 0.000139314 9 6 0.000590801 0.000488456 0.000168464 10 1 0.000144662 0.000110884 -0.000139314 11 1 0.000061719 0.000022344 0.000015890 12 6 0.000119674 -0.000397131 0.000074205 13 1 -0.000075123 -0.000093160 0.000139051 14 6 0.000007720 -0.000116453 -0.000025277 15 1 -0.000000957 -0.000010144 -0.000007386 16 1 0.000005226 -0.000004789 -0.000005079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590809 RMS 0.000193531 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 = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 10.36945 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720623 1.115554 -0.295068 2 1 0 -0.666179 1.032092 -1.374894 3 1 0 -1.193957 2.064486 -0.061448 4 6 0 -1.542804 -0.011095 0.277367 5 1 0 -1.841464 0.113362 1.304837 6 6 0 -1.873627 -1.108390 -0.368871 7 1 0 -2.442079 -1.890629 0.097249 8 1 0 -1.585104 -1.272963 -1.390725 9 6 0 1.873645 -1.108361 0.368871 10 1 0 1.585124 -1.272938 1.390725 11 1 0 2.442109 -1.890590 -0.097249 12 6 0 1.542804 -0.011070 -0.277367 13 1 0 1.841462 0.113391 -1.304837 14 6 0 0.720606 1.115566 0.295068 15 1 0 1.193924 2.064505 0.061449 16 1 0 0.666162 1.032103 1.374894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084414 0.000000 3 H 1.085861 1.752007 0.000000 4 C 1.507648 2.141654 2.131790 0.000000 5 H 2.195534 3.066973 2.468378 1.077210 0.000000 6 C 2.506151 2.655500 3.259388 1.315723 2.072440 7 H 3.486324 3.723349 4.150413 2.091360 2.415571 8 H 2.766371 2.481523 3.613661 2.092041 3.041985 9 C 3.480925 3.751394 4.434221 3.589497 4.021278 10 H 3.723341 4.246196 4.579356 3.551866 3.697393 11 H 4.367942 4.453751 5.372605 4.421807 4.932613 12 C 2.528379 2.678126 3.441572 3.135077 3.737931 13 H 2.930571 2.671551 3.816616 3.737931 4.513795 14 C 1.557370 2.172306 2.166357 2.528379 2.930571 15 H 2.166357 2.566893 2.391041 3.441572 3.816616 16 H 2.172306 3.055564 2.566893 2.678126 2.671551 6 7 8 9 10 6 C 0.000000 7 H 1.073453 0.000000 8 H 1.074484 1.824824 0.000000 9 C 3.819203 4.394451 3.884098 0.000000 10 H 3.884098 4.274692 4.217442 1.074484 0.000000 11 H 4.394451 4.888059 4.274692 1.073453 1.824824 12 C 3.589497 4.421807 3.551866 1.315723 2.092041 13 H 4.021278 4.932613 3.697393 2.072440 3.041985 14 C 3.480925 4.367942 3.723341 2.506151 2.766371 15 H 4.434221 5.372605 4.579356 3.259388 3.613661 16 H 3.751394 4.453751 4.246196 2.655500 2.481523 11 12 13 14 15 11 H 0.000000 12 C 2.091360 0.000000 13 H 2.415571 1.077210 0.000000 14 C 3.486324 1.507648 2.195534 0.000000 15 H 4.150413 2.131790 2.468378 1.085861 0.000000 16 H 3.723349 2.141654 3.066973 1.084414 1.752007 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): 5.1569036 2.5281824 1.9210379 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 220.8123568767 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) = -231.690885366 A.U. after 10 cycles Convg = 0.2638D-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= 9.07D-15 1.40D-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 -0.000015559 -0.000084580 0.000046211 2 1 -0.000008740 0.000000551 0.000010713 3 1 0.000001636 -0.000011057 0.000012231 4 6 -0.000106694 -0.000424985 -0.000070869 5 1 0.000081610 -0.000104003 -0.000179286 6 6 -0.000471428 0.000488392 -0.000166001 7 1 -0.000050975 0.000014908 -0.000019625 8 1 -0.000138571 0.000120768 0.000181911 9 6 0.000471420 0.000488400 0.000166001 10 1 0.000138569 0.000120770 -0.000181911 11 1 0.000050975 0.000014909 0.000019625 12 6 0.000106701 -0.000424983 0.000070869 13 1 -0.000081608 -0.000104004 0.000179286 14 6 0.000015560 -0.000084580 -0.000046211 15 1 -0.000001636 -0.000011057 -0.000012231 16 1 0.000008740 0.000000551 -0.000010713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488400 RMS 0.000184283 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 = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 10.68359 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721386 1.112049 -0.292489 2 1 0 -0.670993 1.032411 -1.372866 3 1 0 -1.194680 2.059915 -0.053985 4 6 0 -1.541794 -0.016659 0.278383 5 1 0 -1.819354 0.094588 1.313325 6 6 0 -1.897062 -1.099836 -0.378583 7 1 0 -2.464710 -1.883431 0.086196 8 1 0 -1.630556 -1.251000 -1.408559 9 6 0 1.897079 -1.099806 0.378583 10 1 0 1.630576 -1.250974 1.408559 11 1 0 2.464740 -1.883392 -0.086196 12 6 0 1.541794 -0.016634 -0.278383 13 1 0 1.819353 0.094617 -1.313325 14 6 0 0.721368 1.112061 0.292489 15 1 0 1.194647 2.059934 0.053985 16 1 0 0.670976 1.032422 1.372866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084479 0.000000 3 H 1.085975 1.751987 0.000000 4 C 1.507629 2.141370 2.131459 0.000000 5 H 2.195313 3.068203 2.474321 1.077274 0.000000 6 C 2.506405 2.652984 3.253112 1.315710 2.072496 7 H 3.486472 3.721347 4.145191 2.091303 2.415551 8 H 2.766984 2.477096 3.603751 2.092188 3.042187 9 C 3.492707 3.769472 4.441839 3.606812 4.014000 10 H 3.742882 4.271696 4.591633 3.586748 3.704271 11 H 4.377971 4.471046 5.379783 4.435079 4.921842 12 C 2.529053 2.682315 3.442485 3.133449 3.720648 13 H 2.921066 2.661733 3.812182 3.720648 4.487703 14 C 1.556837 2.172193 2.165575 2.529053 2.921066 15 H 2.165575 2.563654 2.391766 3.442485 3.812182 16 H 2.172193 3.056129 2.563654 2.682315 2.661733 6 7 8 9 10 6 C 0.000000 7 H 1.073436 0.000000 8 H 1.074582 1.824849 0.000000 9 C 3.868954 4.441257 3.957391 0.000000 10 H 3.957391 4.349714 4.309423 1.074582 0.000000 11 H 4.441257 4.932464 4.349714 1.073436 1.824849 12 C 3.606812 4.435079 3.586747 1.315710 2.092188 13 H 4.014000 4.921842 3.704271 2.072496 3.042187 14 C 3.492707 4.377971 3.742882 2.506405 2.766984 15 H 4.441839 5.379783 4.591633 3.253112 3.603751 16 H 3.769472 4.471046 4.271696 2.652984 2.477096 11 12 13 14 15 11 H 0.000000 12 C 2.091303 0.000000 13 H 2.415551 1.077274 0.000000 14 C 3.486472 1.507629 2.195313 0.000000 15 H 4.145191 2.131459 2.474321 1.085975 0.000000 16 H 3.721347 2.141370 3.068203 1.084479 1.751987 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): 5.1932183 2.4941961 1.9086099 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 220.5846166867 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) = -231.690989090 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= 8.94D-15 1.32D-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 -0.000020493 -0.000060577 0.000057397 2 1 -0.000011271 0.000003689 0.000017975 3 1 0.000003980 -0.000014462 0.000014088 4 6 -0.000101741 -0.000439388 -0.000069828 5 1 0.000084994 -0.000109936 -0.000215544 6 6 -0.000382915 0.000483812 -0.000159898 7 1 -0.000042357 0.000010703 -0.000023623 8 1 -0.000132441 0.000126153 0.000219963 9 6 0.000382907 0.000483818 0.000159898 10 1 0.000132439 0.000126155 -0.000219963 11 1 0.000042357 0.000010704 0.000023623 12 6 0.000101747 -0.000439386 0.000069828 13 1 -0.000084992 -0.000109937 0.000215544 14 6 0.000020494 -0.000060576 -0.000057397 15 1 -0.000003980 -0.000014462 -0.000014088 16 1 0.000011271 0.000003689 -0.000017975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483818 RMS 0.000179455 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 10.99781 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722370 1.108921 -0.289311 2 1 0 -0.676856 1.034349 -1.370330 3 1 0 -1.195790 2.055238 -0.044475 4 6 0 -1.540003 -0.022912 0.279329 5 1 0 -1.795697 0.073429 1.321426 6 6 0 -1.919614 -1.091013 -0.388596 7 1 0 -2.485660 -1.876844 0.074323 8 1 0 -1.675837 -1.227044 -1.426368 9 6 0 1.919632 -1.090982 0.388596 10 1 0 1.675856 -1.227018 1.426368 11 1 0 2.485690 -1.876805 -0.074323 12 6 0 1.540004 -0.022888 -0.279329 13 1 0 1.795696 0.073458 -1.321426 14 6 0 0.722352 1.108932 0.289311 15 1 0 1.195757 2.055257 0.044475 16 1 0 0.676839 1.034359 1.370331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084544 0.000000 3 H 1.086088 1.751971 0.000000 4 C 1.507621 2.141075 2.131207 0.000000 5 H 2.195164 3.069320 2.480553 1.077324 0.000000 6 C 2.506584 2.650550 3.246727 1.315700 2.072548 7 H 3.486576 3.719387 4.139946 2.091257 2.415550 8 H 2.767441 2.472853 3.593529 2.092316 3.042362 9 C 3.504184 3.788483 4.448832 3.622401 4.003710 10 H 3.761868 4.297738 4.602492 3.620404 3.708619 11 H 4.387758 4.489559 5.386571 4.446144 4.907321 12 C 2.529708 2.687471 3.443593 3.130263 3.701161 13 H 2.911718 2.653152 3.808811 3.701161 4.459009 14 C 1.556285 2.172039 2.164758 2.529708 2.911718 15 H 2.164758 2.559415 2.393200 3.443593 3.808811 16 H 2.172039 3.056749 2.559415 2.687471 2.653152 6 7 8 9 10 6 C 0.000000 7 H 1.073421 0.000000 8 H 1.074664 1.824864 0.000000 9 C 3.917121 4.485860 4.029889 0.000000 10 H 4.029889 4.423632 4.401358 1.074664 0.000000 11 H 4.485860 4.973571 4.423632 1.073421 1.824864 12 C 3.622401 4.446144 3.620404 1.315700 2.092316 13 H 4.003710 4.907321 3.708619 2.072548 3.042362 14 C 3.504184 4.387758 3.761868 2.506584 2.767441 15 H 4.448832 5.386571 4.602492 3.246727 3.593529 16 H 3.788483 4.489559 4.297738 2.650550 2.472853 11 12 13 14 15 11 H 0.000000 12 C 2.091257 0.000000 13 H 2.415550 1.077324 0.000000 14 C 3.486576 1.507621 2.195164 0.000000 15 H 4.139946 2.131207 2.480553 1.086088 0.000000 16 H 3.719387 2.141075 3.069320 1.084544 1.751971 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): 5.2298692 2.4625378 1.8969869 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 220.3772848785 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) = -231.691084525 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= 8.74D-15 1.31D-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 -0.000023366 -0.000043352 0.000062241 2 1 -0.000012903 0.000005317 0.000024921 3 1 0.000006753 -0.000018608 0.000014159 4 6 -0.000101597 -0.000444054 -0.000070859 5 1 0.000084965 -0.000111575 -0.000245286 6 6 -0.000317302 0.000476185 -0.000150824 7 1 -0.000035640 0.000008690 -0.000027153 8 1 -0.000125192 0.000127391 0.000250970 9 6 0.000317295 0.000476191 0.000150825 10 1 0.000125190 0.000127393 -0.000250970 11 1 0.000035640 0.000008691 0.000027153 12 6 0.000101604 -0.000444052 0.000070859 13 1 -0.000084964 -0.000111576 0.000245286 14 6 0.000023367 -0.000043351 -0.000062241 15 1 -0.000006752 -0.000018608 -0.000014159 16 1 0.000012903 0.000005317 -0.000024921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476191 RMS 0.000176449 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 11.31210 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723487 1.106044 -0.285742 2 1 0 -0.683392 1.037452 -1.367435 3 1 0 -1.197148 2.050433 -0.033547 4 6 0 -1.537650 -0.029693 0.280093 5 1 0 -1.770966 0.050439 1.328827 6 6 0 -1.941492 -1.081945 -0.398681 7 1 0 -2.505379 -1.870649 0.061949 8 1 0 -1.720907 -1.201522 -1.443713 9 6 0 1.941509 -1.081914 0.398681 10 1 0 1.720926 -1.201495 1.443713 11 1 0 2.505409 -1.870609 -0.061950 12 6 0 1.537651 -0.029668 -0.280093 13 1 0 1.770965 0.050468 -1.328827 14 6 0 0.723470 1.106055 0.285742 15 1 0 1.197115 2.050452 0.033547 16 1 0 0.683375 1.037463 1.367435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084607 0.000000 3 H 1.086199 1.751951 0.000000 4 C 1.507623 2.140772 2.131018 0.000000 5 H 2.195073 3.070316 2.487027 1.077358 0.000000 6 C 2.506708 2.648235 3.240241 1.315696 2.072597 7 H 3.486649 3.717503 4.134667 2.091220 2.415558 8 H 2.767779 2.468858 3.583030 2.092432 3.042514 9 C 3.515367 3.808016 4.455288 3.636727 3.991224 10 H 3.780331 4.323908 4.612210 3.653143 3.711314 11 H 4.397308 4.508831 5.392986 4.455591 4.889997 12 C 2.530340 2.693342 3.444812 3.125906 3.679944 13 H 2.902509 2.645656 3.806219 3.679944 4.428137 14 C 1.555725 2.171857 2.163924 2.530340 2.902509 15 H 2.163924 2.554452 2.395203 3.444812 3.806219 16 H 2.171857 3.057379 2.554452 2.693342 2.645656 6 7 8 9 10 6 C 0.000000 7 H 1.073407 0.000000 8 H 1.074732 1.824869 0.000000 9 C 3.964024 4.528831 4.101465 0.000000 10 H 4.101465 4.496520 4.492599 1.074732 0.000000 11 H 4.528831 5.012320 4.496520 1.073407 1.824869 12 C 3.636727 4.455591 3.653143 1.315696 2.092432 13 H 3.991224 4.889997 3.711314 2.072597 3.042514 14 C 3.515367 4.397308 3.780331 2.506708 2.767779 15 H 4.455288 5.392986 4.612210 3.240241 3.583030 16 H 3.808016 4.508831 4.323908 2.648235 2.468858 11 12 13 14 15 11 H 0.000000 12 C 2.091220 0.000000 13 H 2.415558 1.077358 0.000000 14 C 3.486649 1.507623 2.195073 0.000000 15 H 4.134667 2.131018 2.487027 1.086199 0.000000 16 H 3.717503 2.140772 3.070316 1.084607 1.751951 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): 5.2673910 2.4327104 1.8859331 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 220.1863826800 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) = -231.691173324 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= 6.63D-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= 8.50D-15 1.38D-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 -0.000024764 -0.000031331 0.000063178 2 1 -0.000013759 0.000005981 0.000030571 3 1 0.000009248 -0.000022420 0.000013267 4 6 -0.000104375 -0.000442616 -0.000073607 5 1 0.000081966 -0.000109960 -0.000268587 6 6 -0.000266948 0.000467022 -0.000139325 7 1 -0.000030512 0.000007921 -0.000029842 8 1 -0.000116576 0.000125400 0.000275159 9 6 0.000266941 0.000467026 0.000139325 10 1 0.000116574 0.000125402 -0.000275159 11 1 0.000030512 0.000007922 0.000029842 12 6 0.000104382 -0.000442614 0.000073607 13 1 -0.000081964 -0.000109962 0.000268587 14 6 0.000024765 -0.000031331 -0.000063178 15 1 -0.000009248 -0.000022420 -0.000013267 16 1 0.000013759 0.000005981 -0.000030571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467026 RMS 0.000173970 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 11.62641 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724677 1.103315 -0.281939 2 1 0 -0.690326 1.041372 -1.364289 3 1 0 -1.198651 2.045476 -0.021671 4 6 0 -1.534907 -0.036882 0.280595 5 1 0 -1.745517 0.026031 1.335315 6 6 0 -1.962880 -1.072642 -0.408682 7 1 0 -2.524246 -1.864665 0.049294 8 1 0 -1.765777 -1.174738 -1.460298 9 6 0 1.962898 -1.072611 0.408682 10 1 0 1.765795 -1.174710 1.460297 11 1 0 2.524275 -1.864625 -0.049294 12 6 0 1.534907 -0.036858 -0.280595 13 1 0 1.745517 0.026059 -1.335315 14 6 0 0.724659 1.103326 0.281939 15 1 0 1.198618 2.045495 0.021672 16 1 0 0.690310 1.041383 1.364289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084664 0.000000 3 H 1.086305 1.751925 0.000000 4 C 1.507636 2.140465 2.130880 0.000000 5 H 2.195032 3.071189 2.493719 1.077381 0.000000 6 C 2.506791 2.646060 3.233649 1.315699 2.072645 7 H 3.486699 3.715713 4.129339 2.091191 2.415574 8 H 2.768021 2.465148 3.572262 2.092539 3.042648 9 C 3.526282 3.827786 4.461285 3.650175 3.977185 10 H 3.798320 4.349924 4.621014 3.685239 3.713046 11 H 4.406640 4.528542 5.399058 4.463903 4.870611 12 C 2.530952 2.699748 3.446084 3.120688 3.657363 13 H 2.893430 2.639135 3.804186 3.657363 4.395404 14 C 1.555164 2.171656 2.163087 2.530952 2.893430 15 H 2.163087 2.548973 2.397661 3.446084 3.804186 16 H 2.171656 3.057988 2.548973 2.699748 2.639135 6 7 8 9 10 6 C 0.000000 7 H 1.073393 0.000000 8 H 1.074787 1.824867 0.000000 9 C 4.009965 4.570663 4.172113 0.000000 10 H 4.172113 4.568525 4.582780 1.074787 0.000000 11 H 4.570663 5.049484 4.568525 1.073393 1.824867 12 C 3.650175 4.463903 3.685239 1.315699 2.092539 13 H 3.977185 4.870611 3.713046 2.072645 3.042648 14 C 3.526282 4.406640 3.798320 2.506791 2.768021 15 H 4.461285 5.399058 4.621014 3.233649 3.572262 16 H 3.827786 4.528542 4.349924 2.646060 2.465148 11 12 13 14 15 11 H 0.000000 12 C 2.091191 0.000000 13 H 2.415574 1.077381 0.000000 14 C 3.486699 1.507636 2.195032 0.000000 15 H 4.129339 2.130880 2.493719 1.086305 0.000000 16 H 3.715713 2.140465 3.071189 1.084664 1.751925 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): 5.3062655 2.4042967 1.8752524 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 220.0084302966 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) = -231.691256333 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. 20 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= 8.23D-15 1.44D-08. Inverted reduced A of dimension 311 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 -0.000025101 -0.000022920 0.000061663 2 1 -0.000013996 0.000006034 0.000034762 3 1 0.000011242 -0.000025500 0.000011854 4 6 -0.000109113 -0.000437400 -0.000077580 5 1 0.000076648 -0.000105999 -0.000286651 6 6 -0.000225615 0.000456967 -0.000125776 7 1 -0.000026558 0.000007772 -0.000031639 8 1 -0.000106681 0.000121042 0.000293894 9 6 0.000225608 0.000456971 0.000125776 10 1 0.000106679 0.000121044 -0.000293894 11 1 0.000026558 0.000007772 0.000031639 12 6 0.000109120 -0.000437398 0.000077580 13 1 -0.000076646 -0.000106000 0.000286651 14 6 0.000025101 -0.000022919 -0.000061664 15 1 -0.000011241 -0.000025500 -0.000011854 16 1 0.000013996 0.000006034 -0.000034761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456971 RMS 0.000171458 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 11.94073 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725895 1.100658 -0.278009 2 1 0 -0.697470 1.045856 -1.360968 3 1 0 -1.200228 2.040349 -0.009179 4 6 0 -1.531901 -0.044397 0.280782 5 1 0 -1.719610 0.000495 1.340747 6 6 0 -1.983924 -1.063106 -0.418500 7 1 0 -2.542544 -1.858760 0.036498 8 1 0 -1.810462 -1.146903 -1.475930 9 6 0 1.983941 -1.063075 0.418500 10 1 0 1.810481 -1.146874 1.475929 11 1 0 2.542574 -1.858719 -0.036499 12 6 0 1.531901 -0.044372 -0.280782 13 1 0 1.719610 0.000523 -1.340747 14 6 0 0.725878 1.100669 0.278009 15 1 0 1.200195 2.040368 0.009179 16 1 0 0.697454 1.045867 1.360968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084718 0.000000 3 H 1.086407 1.751889 0.000000 4 C 1.507661 2.140156 2.130786 0.000000 5 H 2.195039 3.071940 2.500612 1.077393 0.000000 6 C 2.506840 2.644037 3.226942 1.315709 2.072694 7 H 3.486729 3.714028 4.123948 2.091169 2.415598 8 H 2.768182 2.461739 3.561224 2.092642 3.042769 9 C 3.536959 3.847605 4.466887 3.663033 3.962071 10 H 3.815875 4.375600 4.629071 3.716900 3.714333 11 H 4.415782 4.548479 5.404816 4.471440 4.849711 12 C 2.531550 2.706566 3.447370 3.114841 3.633688 13 H 2.884477 2.633516 3.802553 3.633688 4.361036 14 C 1.554607 2.171444 2.162257 2.531550 2.884477 15 H 2.162257 2.543127 2.400493 3.447370 3.802553 16 H 2.171444 3.058554 2.543127 2.706566 2.633516 6 7 8 9 10 6 C 0.000000 7 H 1.073380 0.000000 8 H 1.074834 1.824862 0.000000 9 C 4.055184 4.611735 4.241861 0.000000 10 H 4.241861 4.639781 4.671691 1.074834 0.000000 11 H 4.611735 5.085642 4.639781 1.073380 1.824862 12 C 3.663033 4.471440 3.716900 1.315709 2.092642 13 H 3.962071 4.849711 3.714333 2.072694 3.042769 14 C 3.536959 4.415782 3.815875 2.506840 2.768182 15 H 4.466887 5.404816 4.629071 3.226942 3.561224 16 H 3.847605 4.548479 4.375600 2.644037 2.461739 11 12 13 14 15 11 H 0.000000 12 C 2.091169 0.000000 13 H 2.415598 1.077393 0.000000 14 C 3.486729 1.507661 2.195039 0.000000 15 H 4.123948 2.130786 2.500612 1.086407 0.000000 16 H 3.714028 2.140156 3.071940 1.084718 1.751889 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): 5.3468872 2.3769838 1.8647976 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 219.8407140190 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) = -231.691333810 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. 20 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= 7.89D-15 1.49D-08. Inverted reduced A of dimension 311 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 -0.000024644 -0.000016800 0.000058431 2 1 -0.000013747 0.000005679 0.000037678 3 1 0.000012748 -0.000027807 0.000010107 4 6 -0.000115391 -0.000429464 -0.000082248 5 1 0.000069550 -0.000100278 -0.000300748 6 6 -0.000188616 0.000445883 -0.000110334 7 1 -0.000023363 0.000007890 -0.000032621 8 1 -0.000095618 0.000114895 0.000308583 9 6 0.000188609 0.000445886 0.000110334 10 1 0.000095616 0.000114896 -0.000308583 11 1 0.000023363 0.000007890 0.000032621 12 6 0.000115398 -0.000429462 0.000082248 13 1 -0.000069548 -0.000100279 0.000300748 14 6 0.000024644 -0.000016799 -0.000058431 15 1 -0.000012748 -0.000027807 -0.000010107 16 1 0.000013747 0.000005679 -0.000037678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445886 RMS 0.000168652 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 12.25506 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727115 1.098015 -0.274026 2 1 0 -0.704691 1.050722 -1.357529 3 1 0 -1.201829 2.035035 0.003695 4 6 0 -1.528729 -0.052175 0.280618 5 1 0 -1.693440 -0.025954 1.345027 6 6 0 -2.004727 -1.053338 -0.428068 7 1 0 -2.560486 -1.852835 0.023657 8 1 0 -1.854974 -1.118168 -1.490481 9 6 0 2.004744 -1.053306 0.428068 10 1 0 1.854992 -1.118139 1.490481 11 1 0 2.560515 -1.852794 -0.023657 12 6 0 1.528730 -0.052150 -0.280618 13 1 0 1.693440 -0.025927 -1.345027 14 6 0 0.727098 1.098027 0.274026 15 1 0 1.201797 2.035054 -0.003695 16 1 0 0.704674 1.050733 1.357530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084767 0.000000 3 H 1.086503 1.751842 0.000000 4 C 1.507698 2.139847 2.130726 0.000000 5 H 2.195091 3.072567 2.507695 1.077397 0.000000 6 C 2.506859 2.642170 3.220111 1.315727 2.072747 7 H 3.486744 3.712451 4.118480 2.091155 2.415632 8 H 2.768266 2.458640 3.549909 2.092742 3.042882 9 C 3.547418 3.867341 4.472142 3.675519 3.946242 10 H 3.833028 4.400806 4.636507 3.748281 3.715560 11 H 4.424757 4.568499 5.410287 4.478474 4.827709 12 C 2.532145 2.713712 3.448642 3.108543 3.609125 13 H 2.875653 2.628756 3.801211 3.609125 4.325199 14 C 1.554058 2.171228 2.161440 2.532145 2.875653 15 H 2.161440 2.537021 2.403637 3.448642 3.801211 16 H 2.171228 3.059061 2.537021 2.713712 2.628756 6 7 8 9 10 6 C 0.000000 7 H 1.073367 0.000000 8 H 1.074873 1.824855 0.000000 9 C 4.099857 4.652324 4.310738 0.000000 10 H 4.310738 4.710392 4.759200 1.074873 0.000000 11 H 4.652324 5.121219 4.710392 1.073367 1.824855 12 C 3.675519 4.478474 3.748281 1.315727 2.092742 13 H 3.946242 4.827709 3.715560 2.072747 3.042882 14 C 3.547418 4.424757 3.833028 2.506859 2.768266 15 H 4.472142 5.410287 4.636507 3.220111 3.549909 16 H 3.867341 4.568499 4.400806 2.642170 2.458640 11 12 13 14 15 11 H 0.000000 12 C 2.091155 0.000000 13 H 2.415632 1.077397 0.000000 14 C 3.486744 1.507698 2.195091 0.000000 15 H 4.118480 2.130726 2.507695 1.086503 0.000000 16 H 3.712451 2.139847 3.072567 1.084767 1.751842 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): 5.3895757 2.3505431 1.8544610 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 219.6811656462 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) = -231.691405551 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. 20 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= 7.56D-15 1.53D-08. Inverted reduced A of dimension 311 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 -0.000023543 -0.000012005 0.000053765 2 1 -0.000013101 0.000005020 0.000039552 3 1 0.000013847 -0.000029398 0.000008082 4 6 -0.000123085 -0.000419042 -0.000087127 5 1 0.000061015 -0.000093108 -0.000311778 6 6 -0.000152531 0.000433195 -0.000092955 7 1 -0.000020579 0.000008077 -0.000032866 8 1 -0.000083422 0.000107258 0.000320241 9 6 0.000152524 0.000433197 0.000092956 10 1 0.000083420 0.000107260 -0.000320241 11 1 0.000020579 0.000008078 0.000032866 12 6 0.000123091 -0.000419040 0.000087127 13 1 -0.000061013 -0.000093109 0.000311778 14 6 0.000023544 -0.000012005 -0.000053766 15 1 -0.000013847 -0.000029398 -0.000008082 16 1 0.000013101 0.000005020 -0.000039552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433197 RMS 0.000165398 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 12.56939 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728315 1.095342 -0.270049 2 1 0 -0.711887 1.055827 -1.354016 3 1 0 -1.203420 2.029525 0.016770 4 6 0 -1.525471 -0.060169 0.280078 5 1 0 -1.667171 -0.053151 1.348089 6 6 0 -2.025373 -1.043337 -0.437337 7 1 0 -2.578236 -1.846814 0.010837 8 1 0 -1.899311 -1.088651 -1.503864 9 6 0 2.025390 -1.043305 0.437337 10 1 0 1.899328 -1.088621 1.503864 11 1 0 2.578265 -1.846773 -0.010837 12 6 0 1.525472 -0.060145 -0.280078 13 1 0 1.667172 -0.053125 -1.348089 14 6 0 0.728298 1.095354 0.270049 15 1 0 1.203387 2.029544 -0.016769 16 1 0 0.711870 1.055838 1.354016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084811 0.000000 3 H 1.086594 1.751783 0.000000 4 C 1.507748 2.139540 2.130696 0.000000 5 H 2.195189 3.073072 2.514958 1.077392 0.000000 6 C 2.506849 2.640461 3.213145 1.315753 2.072806 7 H 3.486744 3.710984 4.112925 2.091149 2.415679 8 H 2.768276 2.455853 3.538306 2.092840 3.042989 9 C 3.557682 3.886899 4.477094 3.687804 3.929997 10 H 3.849801 4.425446 4.643417 3.779499 3.717039 11 H 4.433588 4.588498 5.415495 4.485224 4.804944 12 C 2.532747 2.721123 3.449882 3.101940 3.583845 13 H 2.866968 2.624829 3.800074 3.583845 4.288031 14 C 1.553521 2.171009 2.160639 2.532747 2.866968 15 H 2.160639 2.530737 2.407041 3.449882 3.800074 16 H 2.171009 3.059497 2.530737 2.721123 2.624829 6 7 8 9 10 6 C 0.000000 7 H 1.073356 0.000000 8 H 1.074906 1.824848 0.000000 9 C 4.144121 4.692643 4.378766 0.000000 10 H 4.378766 4.780436 4.845212 1.074906 0.000000 11 H 4.692643 5.156547 4.780436 1.073356 1.824848 12 C 3.687804 4.485224 3.779499 1.315753 2.092840 13 H 3.929997 4.804944 3.717039 2.072806 3.042989 14 C 3.557682 4.433588 3.849801 2.506849 2.768276 15 H 4.477094 5.415495 4.643417 3.213145 3.538306 16 H 3.886899 4.588498 4.425446 2.640461 2.455853 11 12 13 14 15 11 H 0.000000 12 C 2.091149 0.000000 13 H 2.415679 1.077392 0.000000 14 C 3.486744 1.507748 2.195189 0.000000 15 H 4.112925 2.130696 2.514958 1.086594 0.000000 16 H 3.710984 2.139540 3.073072 1.084811 1.751783 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): 5.4346054 2.3247989 1.8441594 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 219.5281127639 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) = -231.691470965 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. 19 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= 7.31D-15 1.54D-08. Inverted reduced A of dimension 310 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 -0.000021870 -0.000007866 0.000047718 2 1 -0.000012105 0.000004109 0.000040531 3 1 0.000014602 -0.000030306 0.000005784 4 6 -0.000132202 -0.000405938 -0.000091798 5 1 0.000051224 -0.000084623 -0.000320177 6 6 -0.000114853 0.000418163 -0.000073474 7 1 -0.000017947 0.000008208 -0.000032393 8 1 -0.000070057 0.000098251 0.000329399 9 6 0.000114847 0.000418165 0.000073475 10 1 0.000070056 0.000098252 -0.000329399 11 1 0.000017947 0.000008208 0.000032393 12 6 0.000132209 -0.000405936 0.000091798 13 1 -0.000051223 -0.000084624 0.000320177 14 6 0.000021870 -0.000007866 -0.000047718 15 1 -0.000014602 -0.000030306 -0.000005784 16 1 0.000012105 0.000004109 -0.000040531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418165 RMS 0.000161598 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 12.88372 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729479 1.092596 -0.266128 2 1 0 -0.718972 1.061044 -1.350469 3 1 0 -1.204971 2.023808 0.029885 4 6 0 -1.522202 -0.068337 0.279144 5 1 0 -1.640960 -0.080943 1.349885 6 6 0 -2.045934 -1.033103 -0.446271 7 1 0 -2.595945 -1.840625 -0.001903 8 1 0 -1.943464 -1.058458 -1.516010 9 6 0 2.045950 -1.033070 0.446271 10 1 0 1.943481 -1.058427 1.516010 11 1 0 2.595974 -1.840584 0.001903 12 6 0 1.522203 -0.068313 -0.279144 13 1 0 1.640961 -0.080917 -1.349885 14 6 0 0.729462 1.092608 0.266128 15 1 0 1.204939 2.023827 -0.029885 16 1 0 0.718955 1.061055 1.350469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084851 0.000000 3 H 1.086679 1.751710 0.000000 4 C 1.507812 2.139234 2.130689 0.000000 5 H 2.195334 3.073453 2.522393 1.077380 0.000000 6 C 2.506811 2.638912 3.206033 1.315787 2.072869 7 H 3.486732 3.709629 4.107270 2.091152 2.415741 8 H 2.768212 2.453380 3.526404 2.092936 3.043090 9 C 3.567769 3.906198 4.481782 3.700047 3.913614 10 H 3.866216 4.449440 4.649891 3.810652 3.719044 11 H 4.442300 4.608386 5.420470 4.491892 4.781736 12 C 2.533368 2.728745 3.451079 3.095171 3.558019 13 H 2.858435 2.621709 3.799074 3.558018 4.249678 14 C 1.552998 2.170793 2.159855 2.533368 2.858435 15 H 2.159855 2.524347 2.410651 3.451079 3.799074 16 H 2.170793 3.059853 2.524347 2.728745 2.621709 6 7 8 9 10 6 C 0.000000 7 H 1.073344 0.000000 8 H 1.074935 1.824839 0.000000 9 C 4.188096 4.732885 4.445966 0.000000 10 H 4.445966 4.849977 4.929653 1.074935 0.000000 11 H 4.732885 5.191921 4.849977 1.073344 1.824839 12 C 3.700047 4.491892 3.810652 1.315787 2.092936 13 H 3.913614 4.781736 3.719044 2.072869 3.043090 14 C 3.567769 4.442300 3.866216 2.506811 2.768212 15 H 4.481782 5.420470 4.649891 3.206033 3.526404 16 H 3.906198 4.608386 4.449440 2.638912 2.453380 11 12 13 14 15 11 H 0.000000 12 C 2.091152 0.000000 13 H 2.415741 1.077380 0.000000 14 C 3.486732 1.507812 2.195334 0.000000 15 H 4.107270 2.130689 2.522393 1.086679 0.000000 16 H 3.709629 2.139234 3.073453 1.084851 1.751710 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): 5.4822383 2.2995980 1.8338204 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 219.3800255299 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) = -231.691529138 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. 19 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= 6.94D-15 1.55D-08. Inverted reduced A of dimension 310 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 -0.000019653 -0.000003915 0.000040258 2 1 -0.000010777 0.000002982 0.000040650 3 1 0.000015032 -0.000030500 0.000003218 4 6 -0.000142763 -0.000389796 -0.000095901 5 1 0.000040276 -0.000074882 -0.000325941 6 6 -0.000073693 0.000400028 -0.000051688 7 1 -0.000015275 0.000008176 -0.000031159 8 1 -0.000055463 0.000087905 0.000336131 9 6 0.000073686 0.000400029 0.000051688 10 1 0.000055461 0.000087906 -0.000336132 11 1 0.000015275 0.000008176 0.000031159 12 6 0.000142770 -0.000389795 0.000095901 13 1 -0.000040274 -0.000074882 0.000325941 14 6 0.000019652 -0.000003914 -0.000040258 15 1 -0.000015031 -0.000030500 -0.000003218 16 1 0.000010777 0.000002982 -0.000040650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400029 RMS 0.000157207 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 13.19805 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730589 1.089734 -0.262316 2 1 0 -0.725850 1.066239 -1.346939 3 1 0 -1.206456 2.017880 0.042871 4 6 0 -1.519003 -0.076634 0.277800 5 1 0 -1.614983 -0.109169 1.350383 6 6 0 -2.066484 -1.022634 -0.454832 7 1 0 -2.613771 -1.834194 -0.014500 8 1 0 -1.987418 -1.027701 -1.526867 9 6 0 2.066500 -1.022601 0.454832 10 1 0 1.987434 -1.027670 1.526867 11 1 0 2.613800 -1.834152 0.014500 12 6 0 1.519004 -0.076610 -0.277800 13 1 0 1.614985 -0.109144 -1.350383 14 6 0 0.730572 1.089745 0.262317 15 1 0 1.206424 2.017899 -0.042871 16 1 0 0.725833 1.066250 1.346939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084887 0.000000 3 H 1.086759 1.751621 0.000000 4 C 1.507892 2.138931 2.130697 0.000000 5 H 2.195523 3.073709 2.529984 1.077360 0.000000 6 C 2.506746 2.637526 3.198763 1.315827 2.072938 7 H 3.486709 3.708389 4.101500 2.091165 2.415821 8 H 2.768075 2.451227 3.514192 2.093027 3.043185 9 C 3.577704 3.925156 4.486254 3.712415 3.897395 10 H 3.882296 4.472708 4.656023 3.841841 3.721854 11 H 4.450919 4.628071 5.425248 4.498696 4.758441 12 C 2.534022 2.736518 3.452224 3.088395 3.531843 13 H 2.850072 2.619359 3.798146 3.531843 4.210324 14 C 1.552492 2.170580 2.159089 2.534022 2.850072 15 H 2.159089 2.517922 2.414402 3.452224 3.798146 16 H 2.170580 3.060124 2.517922 2.736518 2.619359 6 7 8 9 10 6 C 0.000000 7 H 1.073334 0.000000 8 H 1.074958 1.824830 0.000000 9 C 4.231908 4.773248 4.512362 0.000000 10 H 4.512362 4.919083 5.012458 1.074958 0.000000 11 H 4.773248 5.227652 4.919083 1.073334 1.824830 12 C 3.712415 4.498696 3.841841 1.315827 2.093027 13 H 3.897395 4.758441 3.721854 2.072938 3.043185 14 C 3.577704 4.450919 3.882296 2.506746 2.768075 15 H 4.486254 5.425248 4.656023 3.198763 3.514192 16 H 3.925156 4.628071 4.472708 2.637526 2.451227 11 12 13 14 15 11 H 0.000000 12 C 2.091165 0.000000 13 H 2.415821 1.077360 0.000000 14 C 3.486709 1.507892 2.195523 0.000000 15 H 4.101500 2.130697 2.529985 1.086759 0.000000 16 H 3.708389 2.138931 3.073709 1.084887 1.751621 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): 5.5327562 2.2747854 1.8233705 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 219.2352885641 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) = -231.691578892 A.U. after 10 cycles Convg = 0.2506D-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. 18 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= 6.60D-15 1.55D-08. Inverted reduced A of dimension 309 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 -0.000016915 0.000000207 0.000031396 2 1 -0.000009129 0.000001690 0.000039833 3 1 0.000015101 -0.000029871 0.000000429 4 6 -0.000154669 -0.000370268 -0.000099129 5 1 0.000028257 -0.000063952 -0.000328647 6 6 -0.000027561 0.000378084 -0.000027435 7 1 -0.000012411 0.000007866 -0.000029063 8 1 -0.000039600 0.000076244 0.000340078 9 6 0.000027555 0.000378084 0.000027435 10 1 0.000039599 0.000076245 -0.000340079 11 1 0.000012411 0.000007866 0.000029063 12 6 0.000154675 -0.000370266 0.000099129 13 1 -0.000028256 -0.000063953 0.000328648 14 6 0.000016915 0.000000207 -0.000031396 15 1 -0.000015101 -0.000029871 -0.000000429 16 1 0.000009129 0.000001690 -0.000039833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378084 RMS 0.000152256 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 13.51238 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001433 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31438 3 -0.00465 0.62865 4 -0.00964 0.94291 5 -0.01551 1.25715 6 -0.02166 1.57137 7 -0.02767 1.88556 8 -0.03324 2.19971 9 -0.03821 2.51375 10 -0.04255 2.82768 11 -0.04629 3.14161 12 -0.04954 3.45565 13 -0.05239 3.76983 14 -0.05490 4.08409 15 -0.05712 4.39839 16 -0.05907 4.71270 17 -0.06079 5.02702 18 -0.06230 5.34134 19 -0.06363 5.65566 20 -0.06481 5.96998 21 -0.06584 6.28430 22 -0.06674 6.59863 23 -0.06754 6.91296 24 -0.06823 7.22731 25 -0.06883 7.54166 26 -0.06936 7.85601 27 -0.06980 8.17035 28 -0.07018 8.48467 29 -0.07050 8.79895 30 -0.07077 9.11318 31 -0.07099 9.42732 32 -0.07117 9.74139 33 -0.07132 10.05541 34 -0.07145 10.36945 35 -0.07156 10.68359 36 -0.07167 10.99781 37 -0.07176 11.31210 38 -0.07185 11.62641 39 -0.07193 11.94073 40 -0.07201 12.25506 41 -0.07208 12.56939 42 -0.07215 12.88372 43 -0.07221 13.19805 44 -0.07226 13.51238 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730589 1.089734 -0.262316 2 1 0 -0.725850 1.066239 -1.346939 3 1 0 -1.206456 2.017880 0.042871 4 6 0 -1.519003 -0.076634 0.277800 5 1 0 -1.614983 -0.109169 1.350383 6 6 0 -2.066484 -1.022634 -0.454832 7 1 0 -2.613771 -1.834194 -0.014500 8 1 0 -1.987418 -1.027701 -1.526867 9 6 0 2.066500 -1.022601 0.454832 10 1 0 1.987434 -1.027670 1.526867 11 1 0 2.613800 -1.834152 0.014500 12 6 0 1.519004 -0.076610 -0.277800 13 1 0 1.614985 -0.109144 -1.350383 14 6 0 0.730572 1.089745 0.262317 15 1 0 1.206424 2.017899 -0.042871 16 1 0 0.725833 1.066250 1.346939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084887 0.000000 3 H 1.086759 1.751621 0.000000 4 C 1.507892 2.138931 2.130697 0.000000 5 H 2.195523 3.073709 2.529984 1.077360 0.000000 6 C 2.506746 2.637526 3.198763 1.315827 2.072938 7 H 3.486709 3.708389 4.101500 2.091165 2.415821 8 H 2.768075 2.451227 3.514192 2.093027 3.043185 9 C 3.577704 3.925156 4.486254 3.712415 3.897395 10 H 3.882296 4.472708 4.656023 3.841841 3.721854 11 H 4.450919 4.628071 5.425248 4.498696 4.758441 12 C 2.534022 2.736518 3.452224 3.088395 3.531843 13 H 2.850072 2.619359 3.798146 3.531843 4.210324 14 C 1.552492 2.170580 2.159089 2.534022 2.850072 15 H 2.159089 2.517922 2.414402 3.452224 3.798146 16 H 2.170580 3.060124 2.517922 2.736518 2.619359 6 7 8 9 10 6 C 0.000000 7 H 1.073334 0.000000 8 H 1.074958 1.824830 0.000000 9 C 4.231908 4.773248 4.512362 0.000000 10 H 4.512362 4.919083 5.012458 1.074958 0.000000 11 H 4.773248 5.227652 4.919083 1.073334 1.824830 12 C 3.712415 4.498696 3.841841 1.315827 2.093027 13 H 3.897395 4.758441 3.721854 2.072938 3.043185 14 C 3.577704 4.450919 3.882296 2.506746 2.768075 15 H 4.486254 5.425248 4.656023 3.198763 3.514192 16 H 3.925156 4.628071 4.472708 2.637526 2.451227 11 12 13 14 15 11 H 0.000000 12 C 2.091165 0.000000 13 H 2.415821 1.077360 0.000000 14 C 3.486709 1.507892 2.195523 0.000000 15 H 4.101500 2.130697 2.529985 1.086759 0.000000 16 H 3.708389 2.138931 3.073709 1.084887 1.751621 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): 5.5327562 2.2747854 1.8233705 ********************************************************************** 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 -0.51982 -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 1.11825 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 -- 1.46271 1.48948 1.62490 1.62996 1.66645 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27659 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459646 0.391173 0.387636 0.268843 -0.041344 -0.078620 2 H 0.391173 0.500306 -0.023300 -0.049950 0.002264 0.001887 3 H 0.387636 -0.023300 0.504488 -0.048455 -0.000441 0.000915 4 C 0.268843 -0.049950 -0.048455 5.267895 0.398271 0.548312 5 H -0.041344 0.002264 -0.000441 0.398271 0.462423 -0.040426 6 C -0.078620 0.001887 0.000915 0.548312 -0.040426 5.185863 7 H 0.002621 0.000054 -0.000063 -0.051179 -0.002170 0.396277 8 H -0.002003 0.002350 0.000067 -0.054759 0.002328 0.399826 9 C 0.000742 0.000118 -0.000048 0.000818 0.000025 -0.000011 10 H -0.000006 0.000006 0.000000 0.000060 0.000032 0.000002 11 H -0.000071 0.000000 0.000001 0.000007 0.000000 0.000009 12 C -0.091708 -0.001501 0.003914 0.001075 0.000144 0.000818 13 H -0.000211 0.001932 -0.000032 0.000144 0.000013 0.000025 14 C 0.246645 -0.041275 -0.044728 -0.091708 -0.000211 0.000742 15 H -0.044728 -0.000989 -0.001539 0.003914 -0.000032 -0.000048 16 H -0.041275 0.002894 -0.000989 -0.001501 0.001932 0.000118 7 8 9 10 11 12 1 C 0.002621 -0.002003 0.000742 -0.000006 -0.000071 -0.091708 2 H 0.000054 0.002350 0.000118 0.000006 0.000000 -0.001501 3 H -0.000063 0.000067 -0.000048 0.000000 0.000001 0.003914 4 C -0.051179 -0.054759 0.000818 0.000060 0.000007 0.001075 5 H -0.002170 0.002328 0.000025 0.000032 0.000000 0.000144 6 C 0.396277 0.399826 -0.000011 0.000002 0.000009 0.000818 7 H 0.467699 -0.021811 0.000009 0.000000 0.000000 0.000007 8 H -0.021811 0.471516 0.000002 0.000000 0.000000 0.000060 9 C 0.000009 0.000002 5.185863 0.399826 0.396277 0.548312 10 H 0.000000 0.000000 0.399826 0.471516 -0.021811 -0.054759 11 H 0.000000 0.000000 0.396277 -0.021811 0.467699 -0.051179 12 C 0.000007 0.000060 0.548312 -0.054759 -0.051179 5.267895 13 H 0.000000 0.000032 -0.040426 0.002328 -0.002170 0.398271 14 C -0.000071 -0.000006 -0.078620 -0.002003 0.002621 0.268843 15 H 0.000001 0.000000 0.000915 0.000067 -0.000063 -0.048455 16 H 0.000000 0.000006 0.001887 0.002350 0.000054 -0.049950 13 14 15 16 1 C -0.000211 0.246645 -0.044728 -0.041275 2 H 0.001932 -0.041275 -0.000989 0.002894 3 H -0.000032 -0.044728 -0.001539 -0.000989 4 C 0.000144 -0.091708 0.003914 -0.001501 5 H 0.000013 -0.000211 -0.000032 0.001932 6 C 0.000025 0.000742 -0.000048 0.000118 7 H 0.000000 -0.000071 0.000001 0.000000 8 H 0.000032 -0.000006 0.000000 0.000006 9 C -0.040426 -0.078620 0.000915 0.001887 10 H 0.002328 -0.002003 0.000067 0.002350 11 H -0.002170 0.002621 -0.000063 0.000054 12 C 0.398271 0.268843 -0.048455 -0.049950 13 H 0.462423 -0.041344 -0.000441 0.002264 14 C -0.041344 5.459646 0.387636 0.391173 15 H -0.000441 0.387636 0.504488 -0.023300 16 H 0.002264 0.391173 -0.023300 0.500306 Mulliken atomic charges: 1 1 C -0.457340 2 H 0.214033 3 H 0.222575 4 C -0.191789 5 H 0.217192 6 C -0.415689 7 H 0.208625 8 H 0.202392 9 C -0.415689 10 H 0.202392 11 H 0.208625 12 C -0.191789 13 H 0.217192 14 C -0.457340 15 H 0.222575 16 H 0.214033 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 4 C 0.025403 6 C -0.004672 9 C -0.004672 12 C 0.025403 14 C -0.020731 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.098515 2 H -0.019438 3 H -0.041564 4 C 0.010918 5 H 0.012441 6 C -0.129369 7 H 0.033175 8 H 0.035323 9 C -0.129369 10 H 0.035323 11 H 0.033175 12 C 0.010918 13 H 0.012441 14 C 0.098515 15 H -0.041564 16 H -0.019438 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037512 2 H 0.000000 3 H 0.000000 4 C 0.023359 5 H 0.000000 6 C -0.060871 7 H 0.000000 8 H 0.000000 9 C -0.060871 10 H 0.000000 11 H 0.000000 12 C 0.023359 13 H 0.000000 14 C 0.037512 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 723.7045 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= -38.1943 ZZ= -36.3209 XY= 0.0000 XZ= -0.5883 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1268 YY= 0.6267 ZZ= 2.5001 XY= 0.0000 XZ= -0.5883 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 0.6045 ZZZ= 0.0000 XYY= -0.0001 XXY= -7.6819 XXZ= 0.0000 XZZ= 0.0000 YZZ= -1.1671 YYZ= 0.0000 XYZ= -0.9346 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1952 YYYY= -258.7906 ZZZZ= -99.8202 XXXY= -0.0023 XXXZ= -38.0094 YYYX= -0.0011 YYYZ= -0.0003 ZZZX= -28.6755 ZZZY= -0.0002 XXYY= -131.7680 XXZZ= -117.7563 YYZZ= -63.0241 XXYZ= -0.0001 YYXZ= -11.5305 ZZXY= -0.0004 N-N= 2.192352885641D+02 E-N=-9.767318589796D+02 KE= 2.312753287184D+02 Exact polarizability: 49.840 0.000 62.044 6.370 0.000 55.822 Approx polarizability: 36.613 0.000 52.553 4.474 0.000 52.013 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016915 0.000000207 0.000031396 2 1 -0.000009129 0.000001690 0.000039833 3 1 0.000015101 -0.000029871 0.000000429 4 6 -0.000154669 -0.000370268 -0.000099129 5 1 0.000028257 -0.000063952 -0.000328647 6 6 -0.000027561 0.000378084 -0.000027435 7 1 -0.000012411 0.000007866 -0.000029063 8 1 -0.000039600 0.000076244 0.000340078 9 6 0.000027555 0.000378084 0.000027435 10 1 0.000039599 0.000076245 -0.000340079 11 1 0.000012411 0.000007866 0.000029063 12 6 0.000154675 -0.000370266 0.000099129 13 1 -0.000028256 -0.000063953 0.000328648 14 6 0.000016915 0.000000207 -0.000031396 15 1 -0.000015101 -0.000029871 -0.000000429 16 1 0.000009129 0.000001690 -0.000039833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378084 RMS 0.000152256 This type of calculation cannot be archived. IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 3 minutes 33.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 11:38:38 2013.