Entering Link 1 = C:\G09W\l1.exe PID= 6928. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 03-Feb-2014 ****************************************** %chk=F:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_15 0steps.chk %rwf=JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps.rwf %nosave ---------------------------------------------------------------------- # irc=(forward,maxpoints=150,calcall) rhf/3-21g scrf=check geom=connec tivity ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,38=1,40=1,42=150,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4//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=150,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=2,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,42=150,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.9768 1.2063 0.25647 H 1.3008 2.12562 -0.19918 H 0.82255 1.27867 1.3171 C 1.4126 -0.0001 -0.27734 C 0.97667 -1.20622 0.25695 H 1.80325 -0.00038 -1.27979 H 1.30083 -2.12581 -0.19803 H 0.82185 -1.27797 1.31753 C -0.97668 -1.20622 -0.25695 H -1.30083 -2.12581 0.19803 H -0.82187 -1.27797 -1.31754 C -1.41259 -0.0001 0.27734 C -0.9768 1.2063 -0.25647 H -1.80322 -0.00038 1.2798 H -1.30079 2.12562 0.19918 H -0.82256 1.27867 -1.3171 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 = 150 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976802 1.206297 0.256467 2 1 0 1.300799 2.125621 -0.199181 3 1 0 0.822547 1.278673 1.317097 4 6 0 1.412596 -0.000105 -0.277338 5 6 0 0.976674 -1.206217 0.256952 6 1 0 1.803251 -0.000378 -1.279787 7 1 0 1.300834 -2.125810 -0.198032 8 1 0 0.821850 -1.277975 1.317534 9 6 0 -0.976678 -1.206215 -0.256954 10 1 0 -1.300833 -2.125807 0.198035 11 1 0 -0.821866 -1.277972 -1.317537 12 6 0 -1.412592 -0.000103 0.277340 13 6 0 -0.976802 1.206298 -0.256469 14 1 0 -1.803224 -0.000376 1.279799 15 1 0 -1.300791 2.125623 0.199184 16 1 0 -0.822558 1.278673 -1.317100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 H 1.074230 1.801429 0.000000 4 C 1.389341 2.130098 2.127358 0.000000 5 C 2.412514 3.378500 2.705982 1.389317 0.000000 6 H 2.121122 2.437220 3.056397 1.075880 2.121048 7 H 3.378535 4.251431 3.756977 2.130118 1.075984 8 H 2.705823 3.756898 2.556648 2.127333 1.074222 9 C 3.146410 4.036258 3.448118 2.676518 2.019822 10 H 4.036576 5.000092 4.165517 3.479552 2.456858 11 H 3.447359 4.164237 4.022664 2.776289 2.391424 12 C 2.676759 3.479694 2.777086 2.879124 2.676512 13 C 2.019819 2.456808 2.391444 2.676764 3.146410 14 H 3.198720 4.042549 2.920963 3.572978 3.198140 15 H 2.456801 2.631913 2.544723 3.479693 4.036253 16 H 2.391453 2.544741 3.105698 2.777101 3.448123 6 7 8 9 10 6 H 0.000000 7 H 2.437227 0.000000 8 H 3.056383 1.801441 0.000000 9 C 3.198161 2.456865 2.391415 0.000000 10 H 4.041874 2.631641 2.545168 1.075984 0.000000 11 H 2.919745 2.545186 3.105705 1.074222 1.801442 12 C 3.572995 3.479553 2.776273 1.389316 2.130117 13 C 3.198741 4.036580 3.447353 2.412513 3.378535 14 H 4.422459 4.041859 2.919708 2.121047 2.437226 15 H 4.042563 5.000091 4.164227 3.378500 4.251431 16 H 2.920999 4.165526 4.022663 2.705981 3.756976 11 12 13 14 15 11 H 0.000000 12 C 2.127332 0.000000 13 C 2.705821 1.389341 0.000000 14 H 3.056382 1.075880 2.121121 0.000000 15 H 3.756897 2.130098 1.075987 2.437220 0.000000 16 H 2.556645 2.127357 1.074229 3.056396 1.801430 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): 4.5904533 4.0349894 2.4719151 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7702270066 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.619321932 A.U. after 10 cycles Convg = 0.5136D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D+01 3.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.09D-01 2.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.65D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-07 9.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-09 7.09D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-12 3.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 2.29D-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 -- -11.17064 -11.17002 -11.16993 -11.16973 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10059 -1.03223 -0.95532 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57223 -0.52889 -0.50787 -0.50749 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33725 -0.28105 Alpha virt. eigenvalues -- 0.14399 0.20693 0.28005 0.28796 0.30966 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34114 0.37752 0.38019 Alpha virt. eigenvalues -- 0.38453 0.38823 0.41871 0.53010 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57357 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93600 0.97949 0.98263 1.06946 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12105 1.14718 1.20024 Alpha virt. eigenvalues -- 1.26129 1.28945 1.29563 1.31543 1.33173 Alpha virt. eigenvalues -- 1.34295 1.38367 1.40640 1.41959 1.43379 Alpha virt. eigenvalues -- 1.45961 1.48839 1.61255 1.62728 1.67693 Alpha virt. eigenvalues -- 1.77695 1.95881 2.00079 2.28260 2.30811 Alpha virt. eigenvalues -- 2.75407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373453 0.387645 0.397044 0.438445 -0.112799 -0.042438 2 H 0.387645 0.471754 -0.024079 -0.044482 0.003387 -0.002383 3 H 0.397044 -0.024079 0.474423 -0.049697 0.000549 0.002277 4 C 0.438445 -0.044482 -0.049697 5.303563 0.438457 0.407689 5 C -0.112799 0.003387 0.000549 0.438457 5.373539 -0.042453 6 H -0.042438 -0.002383 0.002277 0.407689 -0.042453 0.468952 7 H 0.003386 -0.000062 -0.000042 -0.044474 0.387649 -0.002381 8 H 0.000552 -0.000042 0.001855 -0.049701 0.397045 0.002277 9 C -0.018450 0.000187 0.000461 -0.055876 0.093251 0.000216 10 H 0.000187 0.000000 -0.000011 0.001084 -0.010563 -0.000017 11 H 0.000462 -0.000011 -0.000005 -0.006392 -0.021059 0.000403 12 C -0.055843 0.001084 -0.006382 -0.052688 -0.055877 0.000011 13 C 0.093287 -0.010564 -0.021054 -0.055842 -0.018450 0.000221 14 H 0.000221 -0.000017 0.000401 0.000011 0.000216 0.000004 15 H -0.010565 -0.000292 -0.000568 0.001084 0.000187 -0.000017 16 H -0.021053 -0.000568 0.000964 -0.006382 0.000461 0.000401 7 8 9 10 11 12 1 C 0.003386 0.000552 -0.018450 0.000187 0.000462 -0.055843 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001084 3 H -0.000042 0.001855 0.000461 -0.000011 -0.000005 -0.006382 4 C -0.044474 -0.049701 -0.055876 0.001084 -0.006392 -0.052688 5 C 0.387649 0.397045 0.093251 -0.010563 -0.021059 -0.055877 6 H -0.002381 0.002277 0.000216 -0.000017 0.000403 0.000011 7 H 0.471716 -0.024073 -0.010563 -0.000292 -0.000567 0.001084 8 H -0.024073 0.474422 -0.021059 -0.000567 0.000965 -0.006392 9 C -0.010563 -0.021059 5.373539 0.387649 0.397044 0.438457 10 H -0.000292 -0.000567 0.387649 0.471716 -0.024073 -0.044474 11 H -0.000567 0.000965 0.397044 -0.024073 0.474421 -0.049701 12 C 0.001084 -0.006392 0.438457 -0.044474 -0.049701 5.303564 13 C 0.000187 0.000462 -0.112799 0.003386 0.000552 0.438445 14 H -0.000017 0.000403 -0.042454 -0.002381 0.002277 0.407689 15 H 0.000000 -0.000011 0.003387 -0.000062 -0.000042 -0.044482 16 H -0.000011 -0.000005 0.000549 -0.000042 0.001855 -0.049697 13 14 15 16 1 C 0.093287 0.000221 -0.010565 -0.021053 2 H -0.010564 -0.000017 -0.000292 -0.000568 3 H -0.021054 0.000401 -0.000568 0.000964 4 C -0.055842 0.000011 0.001084 -0.006382 5 C -0.018450 0.000216 0.000187 0.000461 6 H 0.000221 0.000004 -0.000017 0.000401 7 H 0.000187 -0.000017 0.000000 -0.000011 8 H 0.000462 0.000403 -0.000011 -0.000005 9 C -0.112799 -0.042454 0.003387 0.000549 10 H 0.003386 -0.002381 -0.000062 -0.000042 11 H 0.000552 0.002277 -0.000042 0.001855 12 C 0.438445 0.407689 -0.044482 -0.049697 13 C 5.373453 -0.042439 0.387645 0.397044 14 H -0.042439 0.468954 -0.002383 0.002277 15 H 0.387645 -0.002383 0.471754 -0.024079 16 H 0.397044 0.002277 -0.024079 0.474422 Mulliken atomic charges: 1 1 C -0.433534 2 H 0.218441 3 H 0.223866 4 C -0.224800 5 C -0.433540 6 H 0.207238 7 H 0.218460 8 H 0.223869 9 C -0.433540 10 H 0.218461 11 H 0.223869 12 C -0.224799 13 C -0.433533 14 H 0.207237 15 H 0.218442 16 H 0.223866 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008774 4 C -0.017563 5 C 0.008789 9 C 0.008789 12 C -0.017563 13 C 0.008774 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084257 2 H 0.018066 3 H -0.009721 4 C -0.212672 5 C 0.084235 6 H 0.027450 7 H 0.018105 8 H -0.009721 9 C 0.084236 10 H 0.018105 11 H -0.009720 12 C -0.212675 13 C 0.084257 14 H 0.027450 15 H 0.018066 16 H -0.009720 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092602 2 H 0.000000 3 H 0.000000 4 C -0.185222 5 C 0.092620 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092621 10 H 0.000000 11 H 0.000000 12 C -0.185224 13 C 0.092604 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3856 YY= -35.6397 ZZ= -36.8781 XY= 0.0000 XZ= -2.0265 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4178 YY= 3.3281 ZZ= 2.0897 XY= 0.0000 XZ= -2.0265 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -0.0034 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0022 XXZ= -0.0002 XZZ= -0.0001 YZZ= 0.0020 YYZ= 0.0000 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6015 YYYY= -308.2520 ZZZZ= -86.4861 XXXY= 0.0001 XXXZ= -13.2125 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6612 ZZZY= 0.0000 XXYY= -111.4639 XXZZ= -73.4668 YYZZ= -68.8287 XXYZ= 0.0000 YYXZ= -4.0316 ZZXY= 0.0000 N-N= 2.317702270066D+02 E-N=-1.001880727651D+03 KE= 2.312271399395D+02 Exact polarizability: 64.170 0.000 70.928 -5.819 0.000 49.760 Approx polarizability: 63.905 0.000 69.175 -7.410 0.000 45.876 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 0.000035830 -0.000037390 0.000075318 2 1 -0.000019122 0.000013146 -0.000005090 3 1 0.000043647 -0.000006224 0.000022331 4 6 -0.000177829 0.000000145 -0.000108933 5 6 0.000048680 0.000039064 0.000078902 6 1 0.000093515 0.000004851 0.000042388 7 1 -0.000026403 -0.000013403 -0.000011870 8 1 0.000057287 -0.000000204 0.000027762 9 6 -0.000048492 0.000039067 -0.000078747 10 1 0.000026193 -0.000013381 0.000011661 11 1 -0.000056930 -0.000000384 -0.000027880 12 6 0.000177868 0.000000154 0.000109569 13 6 -0.000035622 -0.000037388 -0.000075155 14 1 -0.000094212 0.000004854 -0.000042669 15 1 0.000018891 0.000013120 0.000004876 16 1 -0.000043300 -0.000006027 -0.000022461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177868 RMS 0.000057979 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 0.954025 1.209784 0.253253 2 1 0 1.300901 2.124509 -0.196989 3 1 0 0.833086 1.281066 1.319910 4 6 0 1.412596 -0.007042 -0.277335 5 6 0 0.999449 -1.202729 0.260173 6 1 0 1.803266 -0.003256 -1.279780 7 1 0 1.300723 -2.126924 -0.200232 8 1 0 0.811330 -1.275589 1.314714 9 6 0 -0.999453 -1.202727 -0.260175 10 1 0 -1.300722 -2.126922 0.200235 11 1 0 -0.811345 -1.275586 -1.314717 12 6 0 -1.412593 -0.007040 0.277337 13 6 0 -0.954025 1.209786 -0.253255 14 1 0 -1.803238 -0.003253 1.279792 15 1 0 -1.300893 2.124511 0.196992 16 1 0 -0.833097 1.281066 -1.319913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076922 0.000000 3 H 1.075855 1.797562 0.000000 4 C 1.404450 2.135987 2.132193 0.000000 5 C 2.412951 3.372000 2.705542 1.374508 0.000000 6 H 2.131400 2.439711 3.057633 1.075887 2.110998 7 H 3.385184 4.251434 3.760839 2.124231 1.075581 8 H 2.706315 3.753077 2.556753 2.122581 1.073663 9 C 3.146410 4.045506 3.467578 2.692200 2.065520 10 H 4.027443 5.000088 4.173870 3.476213 2.479619 11 H 3.428138 4.155905 4.022672 2.762478 2.400951 12 C 2.661225 3.483035 2.790922 2.879124 2.692195 13 C 1.974134 2.434045 2.381952 2.661230 3.146410 14 H 3.182411 4.042763 2.932796 3.572989 3.214564 15 H 2.434038 2.631454 2.554644 3.483034 4.045502 16 H 2.381960 2.554662 3.121671 2.790937 3.467584 6 7 8 9 10 6 H 0.000000 7 H 2.434736 0.000000 8 H 3.055187 1.805363 0.000000 9 C 3.214586 2.479626 2.400941 0.000000 10 H 4.041675 2.632089 2.535269 1.075581 0.000000 11 H 2.907961 2.535289 3.089819 1.073663 1.805364 12 C 3.573006 3.476214 2.762462 1.374508 2.124231 13 C 3.182432 4.027447 3.428132 2.412951 3.385183 14 H 4.422474 4.041661 2.907924 2.110996 2.434735 15 H 4.042777 5.000089 4.155895 3.371999 4.251433 16 H 2.932832 4.173879 4.022671 2.705541 3.760838 11 12 13 14 15 11 H 0.000000 12 C 2.122580 0.000000 13 C 2.706314 1.404449 0.000000 14 H 3.055186 1.075887 2.131399 0.000000 15 H 3.753076 2.135987 1.076922 2.439710 0.000000 16 H 2.556750 2.132192 1.075854 3.057632 1.797563 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): 4.5903550 4.0341548 2.4715850 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7689833913 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.620548421 A.U. after 10 cycles Convg = 0.7780D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 3.30D+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= 6.81D-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 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 6.12D-06. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 3.58D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-14 2.31D-08. Inverted reduced A of dimension 320 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 -0.012646736 0.002301814 -0.001465276 2 1 -0.000023605 -0.000180568 0.000161917 3 1 0.000442936 0.000060505 -0.000230128 4 6 -0.000118481 -0.003554889 -0.000459343 5 6 0.012604652 0.001265620 0.002273032 6 1 0.000144137 -0.000128558 0.000057595 7 1 0.000031570 0.000076863 -0.000023818 8 1 -0.000434761 0.000159182 -0.000470196 9 6 -0.012604482 0.001265659 -0.002272825 10 1 -0.000031751 0.000076893 0.000023606 11 1 0.000435105 0.000159005 0.000470049 12 6 0.000118523 -0.003554889 0.000459976 13 6 0.012646940 0.002301820 0.001465422 14 1 -0.000144830 -0.000128563 -0.000057874 15 1 0.000023350 -0.000180600 -0.000162138 16 1 -0.000442567 0.000060707 0.000230002 ------------------------------------------------------------------- Cartesian Forces: Max 0.012646940 RMS 0.003800710 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 0.31433 # 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 0.931182 1.213602 0.249994 2 1 0 1.301231 2.123182 -0.194288 3 1 0 0.841381 1.282888 1.321056 4 6 0 1.412412 -0.013548 -0.277897 5 6 0 1.022334 -1.200016 0.263624 6 1 0 1.805898 -0.005866 -1.279155 7 1 0 1.302963 -2.127835 -0.201352 8 1 0 0.800531 -1.272854 1.310731 9 6 0 -1.022337 -1.200014 -0.263625 10 1 0 -1.302964 -2.127833 0.201352 11 1 0 -0.800541 -1.272852 -1.310733 12 6 0 -1.412409 -0.013546 0.277899 13 6 0 -0.931182 1.213604 -0.249995 14 1 0 -1.805883 -0.005863 1.279162 15 1 0 -1.301227 2.123184 0.194288 16 1 0 -0.841385 1.282889 -1.321058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077802 0.000000 3 H 1.077052 1.792714 0.000000 4 C 1.419912 2.141254 2.136230 0.000000 5 C 2.415377 3.366172 2.704759 1.361290 0.000000 6 H 2.142552 2.442227 3.058150 1.075829 2.102412 7 H 3.392217 4.251024 3.763485 2.118501 1.075083 8 H 2.706418 3.748179 2.556090 2.117543 1.072816 9 C 3.147314 4.055541 3.485608 2.708489 2.111556 10 H 4.019822 5.000949 4.181504 3.474644 2.504343 11 H 3.408399 4.146920 4.019208 2.747682 2.409725 12 C 2.645580 3.486031 2.801515 2.878980 2.708484 13 C 1.928312 2.411245 2.369595 2.645584 3.147314 14 H 3.168250 4.044508 2.944596 3.575181 3.233594 15 H 2.411243 2.631307 2.562513 3.486033 4.055540 16 H 2.369599 2.562520 3.132486 2.801524 3.485610 6 7 8 9 10 6 H 0.000000 7 H 2.432562 0.000000 8 H 3.053446 1.808265 0.000000 9 C 3.233606 2.504346 2.409720 0.000000 10 H 4.044709 2.636859 2.527133 1.075083 0.000000 11 H 2.898236 2.527143 3.071726 1.072817 1.808266 12 C 3.575189 3.474643 2.747672 1.361290 2.118501 13 C 3.168262 4.019824 3.408396 2.415377 3.392217 14 H 4.426054 4.044702 2.898216 2.102411 2.432562 15 H 4.044517 5.000950 4.146916 3.366172 4.251024 16 H 2.944614 4.181508 4.019207 2.704758 3.763484 11 12 13 14 15 11 H 0.000000 12 C 2.117543 0.000000 13 C 2.706417 1.419912 0.000000 14 H 3.053446 1.075829 2.142551 0.000000 15 H 3.748178 2.141254 1.077802 2.442227 0.000000 16 H 2.556088 2.136230 1.077051 3.058150 1.792714 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): 4.5881393 4.0315145 2.4697699 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7509265596 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.623969357 A.U. after 10 cycles Convg = 0.7623D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D+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= 7.73D-01 2.17D-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. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-12 4.28D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-14 2.35D-08. Inverted reduced A of dimension 318 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 -0.022866522 0.003803011 -0.003316591 2 1 -0.000086212 -0.000249783 0.000250979 3 1 0.000531305 0.000129695 -0.000226439 4 6 0.000003516 -0.005625815 -0.000713370 5 6 0.022723383 0.001875812 0.003945094 6 1 0.000170187 -0.000211643 0.000038362 7 1 0.000351525 0.000022402 0.000006715 8 1 -0.000827087 0.000256352 -0.000665707 9 6 -0.022723089 0.001875914 -0.003945024 10 1 -0.000351588 0.000022355 -0.000006735 11 1 0.000827185 0.000256370 0.000665843 12 6 -0.000003946 -0.005625848 0.000713133 13 6 0.022866753 0.003802978 0.003316921 14 1 -0.000170437 -0.000211637 -0.000038492 15 1 0.000086189 -0.000249840 -0.000251052 16 1 -0.000531162 0.000129677 0.000226365 ------------------------------------------------------------------- Cartesian Forces: Max 0.022866753 RMS 0.006824615 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.62858 # 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 0.908120 1.217266 0.246359 2 1 0 1.300091 2.121652 -0.191927 3 1 0 0.846667 1.284516 1.320772 4 6 0 1.412346 -0.019125 -0.278596 5 6 0 1.045305 -1.198081 0.267326 6 1 0 1.808434 -0.008008 -1.278738 7 1 0 1.308821 -2.128666 -0.201229 8 1 0 0.790301 -1.270235 1.306162 9 6 0 -1.045308 -1.198079 -0.267327 10 1 0 -1.308823 -2.128664 0.201229 11 1 0 -0.790310 -1.270233 -1.306164 12 6 0 -1.412343 -0.019123 0.278598 13 6 0 -0.908120 1.217267 -0.246360 14 1 0 -1.808422 -0.008006 1.278744 15 1 0 -1.300087 2.121654 0.191926 16 1 0 -0.846670 1.284516 -1.320774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078726 0.000000 3 H 1.078269 1.787358 0.000000 4 C 1.434742 2.145470 2.139498 0.000000 5 C 2.419330 3.361020 2.704162 1.350069 0.000000 6 H 2.153551 2.444387 3.058279 1.075777 2.094983 7 H 3.399435 4.250337 3.765619 2.113496 1.074697 8 H 2.706423 3.742867 2.555415 2.112740 1.072107 9 C 3.148594 4.065365 3.502129 2.725825 2.157896 10 H 4.013991 5.002618 4.189190 3.476369 2.532246 11 H 3.388605 4.137171 4.013381 2.733653 2.418793 12 C 2.629495 3.487350 2.808688 2.879120 2.725821 13 C 1.881887 2.386853 2.353657 2.629499 3.148594 14 H 3.153841 4.044894 2.953282 3.577538 3.253153 15 H 2.386852 2.628359 2.565861 3.487351 4.065364 16 H 2.353660 2.565867 3.137699 2.808695 3.502130 6 7 8 9 10 6 H 0.000000 7 H 2.430602 0.000000 8 H 3.051478 1.810523 0.000000 9 C 3.253163 2.532249 2.418788 0.000000 10 H 4.050281 2.648402 2.522717 1.074697 0.000000 11 H 2.889193 2.522725 3.053290 1.072107 1.810523 12 C 3.577545 3.476369 2.733644 1.350069 2.113496 13 C 3.153850 4.013992 3.388602 2.419330 3.399434 14 H 4.429714 4.050275 2.889176 2.094983 2.430603 15 H 4.044901 5.002619 4.137168 3.361020 4.250337 16 H 2.953297 4.189193 4.013380 2.704161 3.765618 11 12 13 14 15 11 H 0.000000 12 C 2.112740 0.000000 13 C 2.706422 1.434741 0.000000 14 H 3.051479 1.075777 2.153551 0.000000 15 H 3.742866 2.145470 1.078726 2.444387 0.000000 16 H 2.555412 2.139498 1.078269 3.058280 1.787358 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): 4.5848098 4.0273576 2.4668640 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7276425841 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.628961456 A.U. after 11 cycles Convg = 0.3461D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D+01 2.91D+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= 7.70D-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 4.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-14 2.57D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 59.63 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 -0.029335911 0.004482841 -0.004740126 2 1 -0.000286916 -0.000271624 0.000265173 3 1 0.000355973 0.000146667 -0.000299177 4 6 -0.000095597 -0.006004453 -0.001180203 5 6 0.029269699 0.001587338 0.005345016 6 1 0.000318904 -0.000201398 0.000060096 7 1 0.000881273 -0.000032274 0.000125232 8 1 -0.000916945 0.000292938 -0.000776664 9 6 -0.029269486 0.001587414 -0.005344842 10 1 -0.000881295 -0.000032281 -0.000125255 11 1 0.000917031 0.000292946 0.000776694 12 6 0.000095181 -0.006004487 0.001179954 13 6 0.029336168 0.004482758 0.004740306 14 1 -0.000319102 -0.000201405 -0.000060183 15 1 0.000286880 -0.000271633 -0.000265211 16 1 -0.000355857 0.000146654 0.000299190 ------------------------------------------------------------------- Cartesian Forces: Max 0.029336168 RMS 0.008735355 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.94282 # 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 0.885071 1.220583 0.242401 2 1 0 1.296840 2.120103 -0.190002 3 1 0 0.848706 1.285808 1.319244 4 6 0 1.412196 -0.023596 -0.279544 5 6 0 1.068457 -1.196916 0.271381 6 1 0 1.811923 -0.009386 -1.278147 7 1 0 1.319223 -2.129478 -0.199623 8 1 0 0.781863 -1.267925 1.301433 9 6 0 -1.068460 -1.196915 -0.271382 10 1 0 -1.319225 -2.129476 0.199623 11 1 0 -0.781871 -1.267922 -1.301435 12 6 0 -1.412194 -0.023594 0.279546 13 6 0 -0.885070 1.220584 -0.242402 14 1 0 -1.811912 -0.009384 1.278152 15 1 0 -1.296836 2.120105 0.190002 16 1 0 -0.848708 1.285808 -1.319246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079658 0.000000 3 H 1.079430 1.781768 0.000000 4 C 1.448541 2.148667 2.142005 0.000000 5 C 2.424619 3.356732 2.703743 1.341028 0.000000 6 H 2.164242 2.446241 3.058064 1.075728 2.089021 7 H 3.406873 4.249651 3.767296 2.109448 1.074430 8 H 2.706450 3.737420 2.554669 2.108355 1.071534 9 C 3.150326 4.074785 3.517034 2.744157 2.204770 10 H 4.010442 5.005449 4.197337 3.482096 2.564341 11 H 3.369686 4.127352 4.006030 2.721496 2.429507 12 C 2.612811 3.486370 2.811969 2.879194 2.744154 13 C 1.835330 2.360638 2.334304 2.612814 3.150326 14 H 3.139955 4.044073 2.959408 3.580712 3.274195 15 H 2.360637 2.621366 2.564097 3.486371 4.074784 16 H 2.334306 2.564101 3.137331 2.811975 3.517035 6 7 8 9 10 6 H 0.000000 7 H 2.429147 0.000000 8 H 3.049455 1.812236 0.000000 9 C 3.274203 2.564343 2.429503 0.000000 10 H 4.059886 2.668484 2.524049 1.074430 0.000000 11 H 2.883092 2.524057 3.036475 1.071534 1.812236 12 C 3.580718 3.482095 2.721488 1.341028 2.109448 13 C 3.139963 4.010444 3.369684 2.424618 3.406873 14 H 4.434732 4.059880 2.883078 2.089021 2.429147 15 H 4.044079 5.005450 4.127350 3.356732 4.249651 16 H 2.959421 4.197339 4.006029 2.703742 3.767295 11 12 13 14 15 11 H 0.000000 12 C 2.108355 0.000000 13 C 2.706449 1.448540 0.000000 14 H 3.049455 1.075728 2.164242 0.000000 15 H 3.737419 2.148667 1.079658 2.446241 0.000000 16 H 2.554666 2.142005 1.079430 3.058065 1.781769 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): 4.5806115 4.0210729 2.4628263 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6938225880 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.634826402 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D+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= 7.46D-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 8.78D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-12 4.82D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-14 2.66D-08. Inverted reduced A of dimension 319 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 -0.031989947 0.004335539 -0.005659342 2 1 -0.000570817 -0.000261261 0.000222507 3 1 0.000003047 0.000122347 -0.000398428 4 6 -0.000268842 -0.005133524 -0.001602270 5 6 0.032459084 0.000856032 0.006278793 6 1 0.000465115 -0.000110811 0.000087997 7 1 0.001563428 -0.000067291 0.000309994 8 1 -0.000769389 0.000259009 -0.000795652 9 6 -0.032458906 0.000856103 -0.006278636 10 1 -0.001563440 -0.000067293 -0.000310009 11 1 0.000769458 0.000259013 0.000795672 12 6 0.000268454 -0.005133561 0.001602036 13 6 0.031990185 0.004335450 0.005659501 14 1 -0.000465275 -0.000110819 -0.000088067 15 1 0.000570793 -0.000261269 -0.000222536 16 1 -0.000002949 0.000122336 0.000398440 ------------------------------------------------------------------- Cartesian Forces: Max 0.032459084 RMS 0.009577784 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.25704 # 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 0.862370 1.223415 0.238188 2 1 0 1.291240 2.118667 -0.188606 3 1 0 0.847436 1.286696 1.316689 4 6 0 1.411923 -0.026941 -0.280712 5 6 0 1.091854 -1.196410 0.275772 6 1 0 1.816380 -0.009745 -1.277325 7 1 0 1.335105 -2.130218 -0.196332 8 1 0 0.775808 -1.266196 1.296801 9 6 0 -1.091857 -1.196408 -0.275773 10 1 0 -1.335107 -2.130216 0.196332 11 1 0 -0.775815 -1.266193 -1.296804 12 6 0 -1.411921 -0.026939 0.280714 13 6 0 -0.862369 1.223416 -0.238189 14 1 0 -1.816371 -0.009743 1.277330 15 1 0 -1.291237 2.118669 0.188605 16 1 0 -0.847438 1.286696 -1.316690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080537 0.000000 3 H 1.080459 1.776246 0.000000 4 C 1.461046 2.150972 2.143823 0.000000 5 C 2.430973 3.353377 2.703528 1.334083 0.000000 6 H 2.174304 2.447697 3.057535 1.075695 2.084520 7 H 3.414548 4.249119 3.768601 2.106370 1.074268 8 H 2.706717 3.732212 2.553974 2.104506 1.071100 9 C 3.152571 4.083684 3.530241 2.763439 2.252287 10 H 4.009676 5.009879 4.206422 3.492494 2.601624 11 H 3.352312 4.118021 3.997816 2.711898 2.442550 12 C 2.595687 3.482954 2.811330 2.879114 2.763436 13 C 1.789318 2.332802 2.311944 2.595690 3.152571 14 H 3.126683 4.041824 2.962798 3.584644 3.296827 15 H 2.332801 2.609881 2.557083 3.482955 4.083683 16 H 2.311946 2.557087 3.131658 2.811335 3.530242 6 7 8 9 10 6 H 0.000000 7 H 2.428287 0.000000 8 H 3.047554 1.813504 0.000000 9 C 3.296835 2.601626 2.442546 0.000000 10 H 4.074302 2.698930 2.532494 1.074268 0.000000 11 H 2.880715 2.532501 3.022304 1.071100 1.813504 12 C 3.584649 3.492494 2.711890 1.334083 2.106370 13 C 3.126690 4.009677 3.352310 2.430972 3.414548 14 H 4.441075 4.074297 2.880702 2.084520 2.428287 15 H 4.041829 5.009880 4.118019 3.353377 4.249119 16 H 2.962809 4.206424 3.997814 2.703526 3.768600 11 12 13 14 15 11 H 0.000000 12 C 2.104506 0.000000 13 C 2.706716 1.461046 0.000000 14 H 3.047554 1.075695 2.174304 0.000000 15 H 3.732210 2.150972 1.080537 2.447698 0.000000 16 H 2.553972 2.143823 1.080459 3.057536 1.776246 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): 4.5760272 4.0119265 2.4575823 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6472407641 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.640976351 A.U. after 11 cycles Convg = 0.2395D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D+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= 8.90D-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 7.96D-06. 28 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= 2.83D-14 2.30D-08. Inverted reduced A of dimension 319 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 -0.031388475 0.003585954 -0.005985863 2 1 -0.000840457 -0.000223286 0.000153974 3 1 -0.000370618 0.000073542 -0.000464753 4 6 -0.000471338 -0.003715762 -0.001860386 5 6 0.033125147 0.000157697 0.006708215 6 1 0.000582335 0.000026644 0.000120171 7 1 0.002273640 -0.000071785 0.000510257 8 1 -0.000467030 0.000167039 -0.000741007 9 6 -0.033124998 0.000157760 -0.006708081 10 1 -0.002273648 -0.000071785 -0.000510265 11 1 0.000467086 0.000167040 0.000741023 12 6 0.000470988 -0.003715799 0.001860170 13 6 0.031388691 0.003585865 0.005986007 14 1 -0.000582466 0.000026635 -0.000120228 15 1 0.000840441 -0.000223292 -0.000153997 16 1 0.000370700 0.000073533 0.000464764 ------------------------------------------------------------------- Cartesian Forces: Max 0.033125147 RMS 0.009577405 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.57124 # 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 0.840501 1.225642 0.233869 2 1 0 1.283482 2.117430 -0.187709 3 1 0 0.843227 1.287105 1.313438 4 6 0 1.411519 -0.029245 -0.282040 5 6 0 1.115646 -1.196366 0.280451 6 1 0 1.821794 -0.008889 -1.276201 7 1 0 1.357225 -2.130721 -0.191268 8 1 0 0.772599 -1.265320 1.292463 9 6 0 -1.115649 -1.196364 -0.280451 10 1 0 -1.357227 -2.130719 0.191268 11 1 0 -0.772606 -1.265318 -1.292465 12 6 0 -1.411517 -0.029243 0.282042 13 6 0 -0.840500 1.225643 -0.233870 14 1 0 -1.821785 -0.008887 1.276205 15 1 0 -1.283479 2.117431 0.187708 16 1 0 -0.843228 1.287105 -1.313439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081316 0.000000 3 H 1.081321 1.771074 0.000000 4 C 1.472062 2.152558 2.145060 0.000000 5 C 2.438032 3.350908 2.703499 1.328950 0.000000 6 H 2.183417 2.448638 3.056701 1.075683 2.081324 7 H 3.422413 4.248792 3.769598 2.104136 1.074196 8 H 2.707420 3.727587 2.553489 2.101228 1.070796 9 C 3.155497 4.092146 3.541935 2.783658 2.300714 10 H 4.012104 5.016346 4.216964 3.508014 2.645007 11 H 3.337168 4.109862 3.989550 2.705409 2.458519 12 C 2.578497 3.477339 2.807210 2.878841 2.783655 13 C 1.744862 2.304064 2.287548 2.578499 3.155497 14 H 3.114208 4.038186 2.963659 3.589262 3.321165 15 H 2.304064 2.594267 2.545503 3.477341 4.092146 16 H 2.287550 2.545506 3.121636 2.807214 3.541935 6 7 8 9 10 6 H 0.000000 7 H 2.427977 0.000000 8 H 3.045892 1.814432 0.000000 9 C 3.321172 2.645010 2.458515 0.000000 10 H 4.094117 2.741273 2.549059 1.074196 0.000000 11 H 2.882671 2.549066 3.011563 1.070796 1.814432 12 C 3.589267 3.508014 2.705403 1.328950 2.104136 13 C 3.114214 4.012105 3.337166 2.438031 3.422413 14 H 4.448645 4.094113 2.882659 2.081324 2.427977 15 H 4.038191 5.016346 4.109860 3.350908 4.248792 16 H 2.963668 4.216965 3.989548 2.703497 3.769596 11 12 13 14 15 11 H 0.000000 12 C 2.101228 0.000000 13 C 2.707419 1.472061 0.000000 14 H 3.045892 1.075683 2.183417 0.000000 15 H 3.727585 2.152558 1.081316 2.448638 0.000000 16 H 2.553486 2.145060 1.081321 3.056701 1.771074 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): 4.5717149 3.9987327 2.4509411 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5831277484 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.646981583 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.56D+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= 8.86D-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= 1.72D-09 7.32D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.05D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-14 2.29D-08. Inverted reduced A of dimension 317 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 -0.028257556 0.002518639 -0.005688828 2 1 -0.001005155 -0.000173404 0.000091861 3 1 -0.000642391 0.000012013 -0.000470708 4 6 -0.000607917 -0.002290739 -0.001914982 5 6 0.032139101 -0.000249575 0.006671106 6 1 0.000657995 0.000174674 0.000154336 7 1 0.002897127 -0.000032858 0.000683645 8 1 -0.000103003 0.000041289 -0.000639591 9 6 -0.032138976 -0.000249522 -0.006670995 10 1 -0.002897134 -0.000032856 -0.000683648 11 1 0.000103049 0.000041290 0.000639606 12 6 0.000607609 -0.002290772 0.001914788 13 6 0.028257747 0.002518558 0.005688958 14 1 -0.000658103 0.000174667 -0.000154384 15 1 0.001005146 -0.000173410 -0.000091880 16 1 0.000642460 0.000012006 0.000470716 ------------------------------------------------------------------- Cartesian Forces: Max 0.032139101 RMS 0.008980122 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.88542 # 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 0.820115 1.227170 0.229681 2 1 0 1.274199 2.116399 -0.187147 3 1 0 0.836837 1.286928 1.309905 4 6 0 1.411045 -0.030649 -0.283457 5 6 0 1.140091 -1.196558 0.285358 6 1 0 1.828147 -0.006690 -1.274701 7 1 0 1.386173 -2.130698 -0.184447 8 1 0 0.772603 -1.265537 1.288551 9 6 0 -1.140094 -1.196556 -0.285359 10 1 0 -1.386175 -2.130696 0.184447 11 1 0 -0.772610 -1.265535 -1.288553 12 6 0 -1.411043 -0.030647 0.283458 13 6 0 -0.820113 1.227171 -0.229682 14 1 0 -1.828139 -0.006688 1.274705 15 1 0 -1.274196 2.116401 0.187146 16 1 0 -0.836837 1.286928 -1.309906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081973 0.000000 3 H 1.082005 1.766486 0.000000 4 C 1.481424 2.153559 2.145816 0.000000 5 C 2.445392 3.349169 2.703583 1.325259 0.000000 6 H 2.191280 2.448906 3.055541 1.075692 2.079181 7 H 3.430336 4.248573 3.770282 2.102529 1.074193 8 H 2.708700 3.723812 2.553363 2.098515 1.070608 9 C 3.159451 4.100503 3.552579 2.804933 2.350523 10 H 4.018087 5.025285 4.229491 3.528962 2.695332 11 H 3.324964 4.103657 3.982132 2.702501 2.477979 12 C 2.561847 3.470129 2.800458 2.878467 2.804931 13 C 1.703339 2.275671 2.262606 2.561849 3.159451 14 H 3.102858 4.033486 2.962563 3.594545 3.347385 15 H 2.275671 2.575735 2.530825 3.470131 4.100503 16 H 2.262607 2.530827 3.108794 2.800461 3.552579 6 7 8 9 10 6 H 0.000000 7 H 2.428045 0.000000 8 H 3.044525 1.815129 0.000000 9 C 3.347392 2.695334 2.477975 0.000000 10 H 4.119755 2.796783 2.574465 1.074193 0.000000 11 H 2.889432 2.574471 3.004854 1.070608 1.815130 12 C 3.594549 3.528961 2.702495 1.325259 2.102529 13 C 3.102863 4.018088 3.324962 2.445392 3.430335 14 H 4.457342 4.119751 2.889421 2.079181 2.428045 15 H 4.033490 5.025285 4.103655 3.349168 4.248573 16 H 2.962571 4.229492 3.982130 2.703582 3.770280 11 12 13 14 15 11 H 0.000000 12 C 2.098515 0.000000 13 C 2.708699 1.481424 0.000000 14 H 3.044525 1.075692 2.191279 0.000000 15 H 3.723811 2.153559 1.081973 2.448907 0.000000 16 H 2.553360 2.145816 1.082005 3.055542 1.766486 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): 4.5683926 3.9797437 2.4425203 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4900329299 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.652553700 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D+01 2.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-05 1.92D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-09 7.25D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-12 3.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-14 2.75D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023352303 0.001380682 -0.004827629 2 1 -0.001015127 -0.000128476 0.000058412 3 1 -0.000753505 -0.000054838 -0.000414634 4 6 -0.000562452 -0.001134999 -0.001785359 5 6 0.030173274 -0.000328330 0.006260694 6 1 0.000690095 0.000303524 0.000184940 7 1 0.003349342 0.000053682 0.000802850 8 1 0.000253215 -0.000091212 -0.000517975 9 6 -0.030173169 -0.000328289 -0.006260604 10 1 -0.003349348 0.000053685 -0.000802850 11 1 -0.000253177 -0.000091212 0.000517989 12 6 0.000562188 -0.001135025 0.001785188 13 6 0.023352467 0.001380613 0.004827744 14 1 -0.000690183 0.000303518 -0.000184981 15 1 0.001015123 -0.000128480 -0.000058426 16 1 0.000753560 -0.000054844 0.000414641 ------------------------------------------------------------------- Cartesian Forces: Max 0.030173274 RMS 0.008009544 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 2.19954 # 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 0.802044 1.227931 0.225942 2 1 0 1.264431 2.115506 -0.186626 3 1 0 0.829313 1.286013 1.306557 4 6 0 1.410672 -0.031305 -0.284883 5 6 0 1.165495 -1.196765 0.290429 6 1 0 1.835419 -0.003102 -1.272788 7 1 0 1.422288 -2.129760 -0.176006 8 1 0 0.776163 -1.267031 1.285163 9 6 0 -1.165498 -1.196763 -0.290429 10 1 0 -1.422290 -2.129758 0.176006 11 1 0 -0.776169 -1.267029 -1.285165 12 6 0 -1.410671 -0.031303 0.284884 13 6 0 -0.802042 1.227932 -0.225943 14 1 0 -1.835412 -0.003100 1.272792 15 1 0 -1.264428 2.115508 0.186625 16 1 0 -0.829313 1.286012 -1.306558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082499 0.000000 3 H 1.082519 1.762664 0.000000 4 C 1.488975 2.154029 2.146156 0.000000 5 C 2.452632 3.347911 2.703649 1.322646 0.000000 6 H 2.197612 2.448321 3.054028 1.075714 2.077806 7 H 3.438073 4.248213 3.770559 2.101309 1.074236 8 H 2.710619 3.721039 2.553687 2.096346 1.070520 9 C 3.164964 4.109313 3.562838 2.827538 2.402275 10 H 4.027930 5.037086 4.244449 3.555502 2.753216 11 H 3.316477 4.100290 3.976509 2.703674 2.501498 12 C 2.546615 3.462265 2.792251 2.878300 2.827536 13 C 1.666521 2.249366 2.239029 2.546617 3.164964 14 H 3.093139 4.028327 2.960357 3.600585 3.375695 15 H 2.249365 2.556255 2.515166 3.462266 4.109313 16 H 2.239030 2.515168 3.095063 2.792253 3.562837 6 7 8 9 10 6 H 0.000000 7 H 2.428226 0.000000 8 H 3.043461 1.815707 0.000000 9 C 3.375701 2.753218 2.501495 0.000000 10 H 4.151425 2.866275 2.609161 1.074236 0.000000 11 H 2.901389 2.609167 3.002719 1.070520 1.815708 12 C 3.600588 3.555502 2.703668 1.322646 2.101309 13 C 3.093143 4.027931 3.316476 2.452632 3.438073 14 H 4.467100 4.151422 2.901379 2.077806 2.428226 15 H 4.028331 5.037086 4.100289 3.347911 4.248213 16 H 2.960364 4.244450 3.976506 2.703648 3.770557 11 12 13 14 15 11 H 0.000000 12 C 2.096346 0.000000 13 C 2.710618 1.488974 0.000000 14 H 3.043461 1.075715 2.197612 0.000000 15 H 3.721037 2.154029 1.082499 2.448322 0.000000 16 H 2.553684 2.146156 1.082519 3.054029 1.762664 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): 4.5667483 3.9527255 2.4317343 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3471767914 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.657527951 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.48D+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. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-12 4.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-14 2.82D-08. Inverted reduced A of dimension 317 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 -0.017533209 0.000360134 -0.003576135 2 1 -0.000874598 -0.000098023 0.000061403 3 1 -0.000709250 -0.000121356 -0.000312922 4 6 -0.000238860 -0.000334922 -0.001520728 5 6 0.027684240 -0.000172252 0.005587646 6 1 0.000683346 0.000393626 0.000204589 7 1 0.003577863 0.000179295 0.000855678 8 1 0.000559803 -0.000206477 -0.000394763 9 6 -0.027684153 -0.000172224 -0.005587575 10 1 -0.003577870 0.000179299 -0.000855677 11 1 -0.000559771 -0.000206478 0.000394776 12 6 0.000238642 -0.000334940 0.001520581 13 6 0.017533345 0.000360081 0.003576234 14 1 -0.000683417 0.000393623 -0.000204623 15 1 0.000874597 -0.000098027 -0.000061413 16 1 0.000709292 -0.000121360 0.000312928 ------------------------------------------------------------------- Cartesian Forces: Max 0.027684240 RMS 0.006881791 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 2.51357 # 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 0.787192 1.227894 0.222999 2 1 0 1.255461 2.114638 -0.185755 3 1 0 0.821827 1.284183 1.303861 4 6 0 1.410723 -0.031368 -0.286229 5 6 0 1.192040 -1.196802 0.295559 6 1 0 1.843543 0.001795 -1.270498 7 1 0 1.465249 -2.127490 -0.166283 8 1 0 0.783592 -1.269874 1.282389 9 6 0 -1.192043 -1.196800 -0.295559 10 1 0 -1.465251 -2.127488 0.166283 11 1 0 -0.783598 -1.269871 -1.282391 12 6 0 -1.410722 -0.031366 0.286230 13 6 0 -0.787190 1.227895 -0.223000 14 1 0 -1.843537 0.001797 1.270502 15 1 0 -1.255458 2.114640 0.185754 16 1 0 -0.821827 1.284182 -1.303862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082899 0.000000 3 H 1.082881 1.759731 0.000000 4 C 1.494606 2.153960 2.146127 0.000000 5 C 2.459333 3.346837 2.703519 1.320808 0.000000 6 H 2.202211 2.446756 3.052171 1.075741 2.076927 7 H 3.445273 4.247357 3.770255 2.100258 1.074301 8 H 2.713147 3.719278 2.554433 2.094696 1.070515 9 C 3.172603 4.119217 3.573386 2.851790 2.456271 10 H 4.041696 5.051915 4.261961 3.587439 2.818525 11 H 3.312463 4.100644 3.973573 2.709479 2.529507 12 C 2.533883 3.454944 2.783975 2.878935 2.851788 13 C 1.636336 2.227134 2.218876 2.533884 3.172603 14 H 3.085662 4.023502 2.958005 3.607592 3.406153 15 H 2.227134 2.538255 2.500988 3.454945 4.119217 16 H 2.218877 2.500989 3.082502 2.783977 3.573386 6 7 8 9 10 6 H 0.000000 7 H 2.428220 0.000000 8 H 3.042675 1.816263 0.000000 9 C 3.406159 2.818527 2.529504 0.000000 10 H 4.188831 2.949311 2.653016 1.074301 0.000000 11 H 2.918758 2.653021 3.005691 1.070515 1.816263 12 C 3.607596 3.587438 2.709474 1.320808 2.100258 13 C 3.085665 4.041696 3.312462 2.459332 3.445273 14 H 4.477861 4.188828 2.918749 2.076927 2.428220 15 H 4.023505 5.051915 4.100642 3.346837 4.247357 16 H 2.958010 4.261961 3.973571 2.703517 3.770254 11 12 13 14 15 11 H 0.000000 12 C 2.094696 0.000000 13 C 2.713146 1.494606 0.000000 14 H 3.042675 1.075741 2.202211 0.000000 15 H 3.719277 2.153960 1.082899 2.446756 0.000000 16 H 2.554430 2.146127 1.082881 3.052172 1.759731 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): 4.5673475 3.9155666 2.4179552 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1277249614 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.661858702 A.U. after 11 cycles Convg = 0.1847D-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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 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. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 3.96D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-14 2.66D-08. Inverted reduced A of dimension 316 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 -0.011842086 -0.000419948 -0.002220354 2 1 -0.000641679 -0.000082142 0.000094258 3 1 -0.000565553 -0.000180995 -0.000194365 4 6 0.000384365 0.000131348 -0.001181952 5 6 0.024981563 0.000080865 0.004763853 6 1 0.000647391 0.000436730 0.000207131 7 1 0.003565664 0.000320582 0.000842480 8 1 0.000794807 -0.000286423 -0.000280979 9 6 -0.024981492 0.000080883 -0.004763797 10 1 -0.003565671 0.000320586 -0.000842478 11 1 -0.000794781 -0.000286425 0.000280992 12 6 -0.000384537 0.000131337 0.001181830 13 6 0.011842194 -0.000419984 0.002220436 14 1 -0.000647448 0.000436729 -0.000207160 15 1 0.000641681 -0.000082145 -0.000094264 16 1 0.000565584 -0.000180996 0.000194370 ------------------------------------------------------------------- Cartesian Forces: Max 0.024981563 RMS 0.005807581 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 = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 2.82748 # 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 0.776105 1.227106 0.221099 2 1 0 1.248378 2.113697 -0.184144 3 1 0 0.815339 1.281315 1.302152 4 6 0 1.411635 -0.030997 -0.287398 5 6 0 1.219584 -1.196549 0.300577 6 1 0 1.852351 0.007743 -1.267979 7 1 0 1.513549 -2.123621 -0.155891 8 1 0 0.794991 -1.273930 1.280307 9 6 0 -1.219587 -1.196547 -0.300578 10 1 0 -1.513551 -2.123619 0.155891 11 1 0 -0.794997 -1.273927 -1.280309 12 6 0 -1.411634 -0.030995 0.287399 13 6 0 -0.776104 1.227107 -0.221100 14 1 0 -1.852345 0.007745 1.267982 15 1 0 -1.248375 2.113699 0.184142 16 1 0 -0.815338 1.281315 -1.302152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083193 0.000000 3 H 1.083122 1.757685 0.000000 4 C 1.498429 2.153376 2.145786 0.000000 5 C 2.465176 3.345671 2.703031 1.319511 0.000000 6 H 2.205109 2.444284 3.050074 1.075765 2.076315 7 H 3.451568 4.245702 3.769214 2.099228 1.074356 8 H 2.716148 3.718359 2.555419 2.093521 1.070578 9 C 3.182613 4.130632 3.584615 2.877848 2.512159 10 H 4.058835 5.069391 4.281498 3.623850 2.889710 11 H 3.313269 4.105236 3.973858 2.720289 2.561977 12 C 2.524563 3.449307 2.776921 2.881187 2.877846 13 C 1.613967 2.210415 2.203616 2.524563 3.182613 14 H 3.080837 4.019725 2.956296 3.615837 3.438451 15 H 2.210415 2.523769 2.490326 3.449308 4.130632 16 H 2.203616 2.490327 3.072704 2.776923 3.584614 6 7 8 9 10 6 H 0.000000 7 H 2.427806 0.000000 8 H 3.042114 1.816856 0.000000 9 C 3.438456 2.889712 2.561974 0.000000 10 H 4.230769 3.043114 2.704746 1.074356 0.000000 11 H 2.941306 2.704751 3.014103 1.070578 1.816856 12 C 3.615840 3.623849 2.720284 1.319511 2.099228 13 C 3.080840 4.058835 3.313268 2.465176 3.451567 14 H 4.489529 4.230766 2.941298 2.076315 2.427806 15 H 4.019727 5.069392 4.105235 3.345671 4.245702 16 H 2.956301 4.281498 3.973856 2.703029 3.769213 11 12 13 14 15 11 H 0.000000 12 C 2.093521 0.000000 13 C 2.716147 1.498429 0.000000 14 H 3.042114 1.075765 2.205109 0.000000 15 H 3.718358 2.153376 1.083193 2.444285 0.000000 16 H 2.555416 2.145786 1.083122 3.050075 1.757685 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): 4.5704909 3.8675680 2.4009004 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8122929812 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.665600842 A.U. after 11 cycles Convg = 0.1817D-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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D+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= 7.02D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.26D-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. 25 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= 1.92D-14 2.42D-08. Inverted reduced A of dimension 316 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 -0.007268371 -0.000922251 -0.001064722 2 1 -0.000405406 -0.000074484 0.000140260 3 1 -0.000401403 -0.000226643 -0.000090363 4 6 0.001202970 0.000350921 -0.000832818 5 6 0.022290391 0.000315975 0.003902202 6 1 0.000595388 0.000437717 0.000191560 7 1 0.003344546 0.000441478 0.000773820 8 1 0.000949484 -0.000322707 -0.000183889 9 6 -0.022290334 0.000315984 -0.003902158 10 1 -0.003344553 0.000441484 -0.000773818 11 1 -0.000949463 -0.000322710 0.000183901 12 6 -0.001203101 0.000350918 0.000832718 13 6 0.007268453 -0.000922271 0.001064788 14 1 -0.000595432 0.000437718 -0.000191585 15 1 0.000405408 -0.000074486 -0.000140262 16 1 0.000401424 -0.000226642 0.000090367 ------------------------------------------------------------------- Cartesian Forces: Max 0.022290391 RMS 0.004929830 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 = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 3.14139 # 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 0.768498 1.225681 0.220242 2 1 0 1.243481 2.112663 -0.181551 3 1 0 0.810176 1.277423 1.301486 4 6 0 1.413790 -0.030334 -0.288314 5 6 0 1.247726 -1.195973 0.305296 6 1 0 1.861613 0.014374 -1.265441 7 1 0 1.564713 -2.118204 -0.145584 8 1 0 0.810063 -1.278837 1.278937 9 6 0 -1.247729 -1.195971 -0.305296 10 1 0 -1.564715 -2.118202 0.145584 11 1 0 -0.810068 -1.278835 -1.278938 12 6 0 -1.413789 -0.030332 0.288315 13 6 0 -0.768496 1.225682 -0.220242 14 1 0 -1.861608 0.014377 1.265444 15 1 0 -1.243478 2.112665 0.181550 16 1 0 -0.810174 1.277422 -1.301486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083413 0.000000 3 H 1.083283 1.756354 0.000000 4 C 1.500869 2.152404 2.145237 0.000000 5 C 2.470082 3.344265 2.702134 1.318584 0.000000 6 H 2.206676 2.441254 3.047938 1.075789 2.075816 7 H 3.456784 4.243197 3.767442 2.098178 1.074376 8 H 2.719407 3.717950 2.556359 2.092731 1.070697 9 C 3.194645 4.143489 3.596442 2.905629 2.569070 10 H 4.078114 5.088536 4.301916 3.663189 2.964092 11 H 3.318435 4.113828 3.977214 2.735989 2.598304 12 C 2.518845 3.445909 2.771779 2.885777 2.905628 13 C 1.598867 2.199155 2.193293 2.518846 3.194645 14 H 3.078500 4.017235 2.955506 3.625521 3.472001 15 H 2.199155 2.513326 2.483823 3.445910 4.143489 16 H 2.193294 2.483824 3.066104 2.771780 3.596441 6 7 8 9 10 6 H 0.000000 7 H 2.426957 0.000000 8 H 3.041712 1.817497 0.000000 9 C 3.472006 2.964094 2.598301 0.000000 10 H 4.275348 3.142944 2.761991 1.074376 0.000000 11 H 2.968241 2.761995 3.027796 1.070697 1.817497 12 C 3.625523 3.663189 2.735985 1.318584 2.098178 13 C 3.078503 4.078114 3.318434 2.470081 3.456784 14 H 4.501972 4.275345 2.968234 2.075816 2.426958 15 H 4.017237 5.088537 4.113827 3.344265 4.243197 16 H 2.955509 4.301916 3.977212 2.702133 3.767441 11 12 13 14 15 11 H 0.000000 12 C 2.092730 0.000000 13 C 2.719406 1.500869 0.000000 14 H 3.041712 1.075789 2.206676 0.000000 15 H 3.717948 2.152404 1.083413 2.441255 0.000000 16 H 2.556356 2.145237 1.083283 3.047938 1.756354 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): 4.5761386 3.8102662 2.3809202 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4036405901 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.668853917 A.U. after 10 cycles Convg = 0.9556D-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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.42D+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. 26 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= 1.74D-14 2.16D-08. Inverted reduced A of dimension 317 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 -0.004239206 -0.001201516 -0.000264630 2 1 -0.000233888 -0.000068148 0.000182667 3 1 -0.000276151 -0.000254841 -0.000018363 4 6 0.002015082 0.000436987 -0.000525428 5 6 0.019758967 0.000483876 0.003100223 6 1 0.000539135 0.000412822 0.000164013 7 1 0.002993724 0.000511261 0.000668393 8 1 0.001027935 -0.000320443 -0.000108884 9 6 -0.019758922 0.000483880 -0.003100188 10 1 -0.002993731 0.000511268 -0.000668393 11 1 -0.001027917 -0.000320447 0.000108894 12 6 -0.002015178 0.000436989 0.000525347 13 6 0.004239266 -0.001201525 0.000264681 14 1 -0.000539169 0.000412824 -0.000164033 15 1 0.000233891 -0.000068149 -0.000182666 16 1 0.000276166 -0.000254838 0.000018366 ------------------------------------------------------------------- Cartesian Forces: Max 0.019758967 RMS 0.004261445 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 3.45541 # 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 0.763422 1.223735 0.220237 2 1 0 1.240245 2.111586 -0.177918 3 1 0 0.806008 1.272611 1.301696 4 6 0 1.417355 -0.029468 -0.288955 5 6 0 1.276102 -1.195100 0.309583 6 1 0 1.871140 0.021412 -1.263054 7 1 0 1.616430 -2.111552 -0.135981 8 1 0 0.828233 -1.284170 1.278203 9 6 0 -1.276104 -1.195098 -0.309583 10 1 0 -1.616433 -2.111550 0.135981 11 1 0 -0.828238 -1.284167 -1.278204 12 6 0 -1.417355 -0.029466 0.288956 13 6 0 -0.763420 1.223735 -0.220238 14 1 0 -1.871136 0.021414 1.263057 15 1 0 -1.240242 2.111588 0.177917 16 1 0 -0.806007 1.272610 -1.301696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083590 0.000000 3 H 1.083400 1.755477 0.000000 4 C 1.502472 2.151234 2.144603 0.000000 5 C 2.474183 3.342621 2.700902 1.317914 0.000000 6 H 2.207436 2.438110 3.045972 1.075815 2.075369 7 H 3.461019 4.240067 3.765137 2.097166 1.074354 8 H 2.722696 3.717687 2.556985 2.092206 1.070862 9 C 3.207978 4.157343 3.608461 2.934935 2.626237 10 H 4.098162 5.108230 4.321996 3.703985 3.039206 11 H 3.326903 4.125578 3.982933 2.756007 2.637660 12 C 2.516152 3.444548 2.768463 2.893019 2.934933 13 C 1.589108 2.191972 2.186727 2.516152 3.207978 14 H 3.077977 4.015709 2.955349 3.636689 3.506298 15 H 2.191972 2.505879 2.480705 3.444548 4.157343 16 H 2.186727 2.480706 3.062065 2.768464 3.608460 6 7 8 9 10 6 H 0.000000 7 H 2.425841 0.000000 8 H 3.041412 1.818167 0.000000 9 C 3.506302 3.039207 2.637657 0.000000 10 H 4.320878 3.244282 2.822343 1.074354 0.000000 11 H 2.998568 2.822347 3.046164 1.070862 1.818167 12 C 3.636691 3.703985 2.756004 1.317914 2.097166 13 C 3.077980 4.098162 3.326901 2.474183 3.461019 14 H 4.515071 4.320876 2.998562 2.075369 2.425842 15 H 4.015711 5.108230 4.125577 3.342620 4.240067 16 H 2.955352 4.321996 3.982931 2.700900 3.765136 11 12 13 14 15 11 H 0.000000 12 C 2.092206 0.000000 13 C 2.722695 1.502472 0.000000 14 H 3.041412 1.075815 2.207436 0.000000 15 H 3.717686 2.151234 1.083590 2.438110 0.000000 16 H 2.556982 2.144603 1.083400 3.045973 1.755477 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): 4.5840735 3.7465121 2.3587892 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9240005690 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.671705742 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-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. 26 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= 1.58D-14 1.98D-08. Inverted reduced A of dimension 317 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 -0.002513462 -0.001349580 0.000219623 2 1 -0.000139727 -0.000060536 0.000214140 3 1 -0.000204745 -0.000268464 0.000024148 4 6 0.002642630 0.000474959 -0.000284200 5 6 0.017450904 0.000591706 0.002410356 6 1 0.000483786 0.000379499 0.000133646 7 1 0.002600706 0.000526650 0.000548557 8 1 0.001045532 -0.000294241 -0.000056998 9 6 -0.017450869 0.000591708 -0.002410329 10 1 -0.002600713 0.000526656 -0.000548557 11 1 -0.001045518 -0.000294246 0.000057008 12 6 -0.002642700 0.000474964 0.000284135 13 6 0.002513504 -0.001349580 -0.000219583 14 1 -0.000483812 0.000379502 -0.000133663 15 1 0.000139729 -0.000060537 -0.000214138 16 1 0.000204754 -0.000268460 -0.000024145 ------------------------------------------------------------------- Cartesian Forces: Max 0.017450904 RMS 0.003737618 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 3.76958 # 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 0.759887 1.221326 0.220887 2 1 0 1.237887 2.110525 -0.173253 3 1 0 0.802258 1.266964 1.302588 4 6 0 1.422265 -0.028423 -0.289334 5 6 0 1.304509 -1.193965 0.313384 6 1 0 1.880790 0.028753 -1.260899 7 1 0 1.667273 -2.104024 -0.127437 8 1 0 0.848906 -1.289606 1.277980 9 6 0 -1.304512 -1.193963 -0.313385 10 1 0 -1.667276 -2.104022 0.127437 11 1 0 -0.848911 -1.289604 -1.277981 12 6 0 -1.422264 -0.028421 0.289335 13 6 0 -0.759885 1.221327 -0.220887 14 1 0 -1.880786 0.028755 1.260902 15 1 0 -1.237884 2.110527 0.173252 16 1 0 -0.802256 1.266964 -1.302588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083746 0.000000 3 H 1.083492 1.754843 0.000000 4 C 1.503643 2.150016 2.143981 0.000000 5 C 2.477661 3.340795 2.699436 1.317431 0.000000 6 H 2.207792 2.435174 3.044317 1.075850 2.074972 7 H 3.464482 4.236614 3.762550 2.096273 1.074304 8 H 2.725831 3.717294 2.557115 2.091841 1.071058 9 C 3.221927 4.171699 3.620223 2.965531 2.683250 10 H 4.117984 5.127650 4.340867 3.745273 3.113565 11 H 3.337605 4.139569 3.990206 2.779612 2.679331 12 C 2.515619 3.444631 2.766443 2.902793 2.965530 13 C 1.582679 2.187244 2.182510 2.515619 3.221926 14 H 3.078476 4.014560 2.955271 3.649199 3.541037 15 H 2.187244 2.499902 2.479754 3.444631 4.171698 16 H 2.182510 2.479754 3.059642 2.766443 3.620221 6 7 8 9 10 6 H 0.000000 7 H 2.424679 0.000000 8 H 3.041178 1.818845 0.000000 9 C 3.541040 3.113566 2.679328 0.000000 10 H 4.366346 3.344275 2.884128 1.074304 0.000000 11 H 3.031440 2.884132 3.068473 1.071058 1.818845 12 C 3.649200 3.745273 2.779609 1.317431 2.096273 13 C 3.078478 4.117984 3.337604 2.477660 3.464482 14 H 4.528679 4.366344 3.031434 2.074972 2.424679 15 H 4.014561 5.127650 4.139568 3.340794 4.236614 16 H 2.955274 4.340866 3.990204 2.699435 3.762549 11 12 13 14 15 11 H 0.000000 12 C 2.091841 0.000000 13 C 2.725830 1.503643 0.000000 14 H 3.041178 1.075850 2.207792 0.000000 15 H 3.717293 2.150016 1.083746 2.435175 0.000000 16 H 2.557112 2.143981 1.083492 3.044317 1.754843 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): 4.5941256 3.6790382 2.3353153 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4006087940 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.674217114 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.41D+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. 25 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= 1.44D-14 1.83D-08. Inverted reduced A of dimension 316 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 -0.001605830 -0.001430433 0.000507275 2 1 -0.000098669 -0.000052863 0.000236288 3 1 -0.000173143 -0.000273669 0.000048237 4 6 0.003012024 0.000501459 -0.000108295 5 6 0.015374166 0.000660632 0.001840930 6 1 0.000428970 0.000347473 0.000106374 7 1 0.002224063 0.000505950 0.000432460 8 1 0.001021661 -0.000258559 -0.000024211 9 6 -0.015374140 0.000660633 -0.001840908 10 1 -0.002224069 0.000505956 -0.000432460 11 1 -0.001021649 -0.000258563 0.000024219 12 6 -0.003012074 0.000501466 0.000108243 13 6 0.001605860 -0.001430429 -0.000507245 14 1 -0.000428990 0.000347476 -0.000106387 15 1 0.000098671 -0.000052864 -0.000236285 16 1 0.000173149 -0.000273665 -0.000048234 ------------------------------------------------------------------- Cartesian Forces: Max 0.015374166 RMS 0.003300253 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.08382 # 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 0.757196 1.218475 0.222081 2 1 0 1.235829 2.109508 -0.167522 3 1 0 0.798426 1.260491 1.304053 4 6 0 1.428310 -0.027192 -0.289483 5 6 0 1.332856 -1.192592 0.316692 6 1 0 1.890403 0.036408 -1.259002 7 1 0 1.716603 -2.095884 -0.120112 8 1 0 0.871605 -1.294972 1.278148 9 6 0 -1.332859 -1.192590 -0.316692 10 1 0 -1.716605 -2.095882 0.120112 11 1 0 -0.871609 -1.294970 -1.278149 12 6 0 -1.428310 -0.027190 0.289484 13 6 0 -0.757194 1.218476 -0.222081 14 1 0 -1.890400 0.036410 1.259004 15 1 0 -1.235826 2.109509 0.167521 16 1 0 -0.798424 1.260491 -1.304053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083890 0.000000 3 H 1.083572 1.754333 0.000000 4 C 1.504586 2.148816 2.143418 0.000000 5 C 2.480641 3.338823 2.697798 1.317086 0.000000 6 H 2.207951 2.432599 3.043032 1.075891 2.074635 7 H 3.467353 4.233050 3.759860 2.095539 1.074242 8 H 2.728697 3.716598 2.556642 2.091568 1.071276 9 C 3.236022 4.186198 3.631363 2.997156 2.739930 10 H 4.137034 5.146348 4.358020 3.786521 3.186502 11 H 3.349792 4.155148 3.998396 2.806127 2.722805 12 C 2.516478 3.445572 2.765109 2.914701 2.997155 13 C 1.578182 2.183816 2.179634 2.516478 3.236022 14 H 3.079326 4.013230 2.954689 3.662744 3.576000 15 H 2.183816 2.494259 2.480064 3.445572 4.186198 16 H 2.179634 2.480064 3.058128 2.765109 3.631362 6 7 8 9 10 6 H 0.000000 7 H 2.423623 0.000000 8 H 3.040996 1.819509 0.000000 9 C 3.576003 3.186503 2.722803 0.000000 10 H 4.411249 3.441602 2.946411 1.074242 0.000000 11 H 3.066210 2.946414 3.094100 1.071276 1.819509 12 C 3.662746 3.786520 2.806124 1.317086 2.095539 13 C 3.079328 4.137034 3.349790 2.480641 3.467352 14 H 4.542557 4.411247 3.066205 2.074635 2.423623 15 H 4.013231 5.146348 4.155147 3.338823 4.233050 16 H 2.954691 4.358019 3.998394 2.697796 3.759859 11 12 13 14 15 11 H 0.000000 12 C 2.091568 0.000000 13 C 2.728696 1.504586 0.000000 14 H 3.040996 1.075891 2.207951 0.000000 15 H 3.716597 2.148816 1.083890 2.432600 0.000000 16 H 2.556640 2.143418 1.083572 3.043032 1.754333 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): 4.6062129 3.6098819 2.3111513 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8561943674 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.676431415 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+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. 25 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= 1.32D-14 1.76D-08. Inverted reduced A of dimension 316 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 -0.001130599 -0.001468704 0.000695366 2 1 -0.000083126 -0.000046776 0.000253438 3 1 -0.000163265 -0.000275416 0.000062809 4 6 0.003138185 0.000522156 0.000014799 5 6 0.013516853 0.000703532 0.001379707 6 1 0.000372997 0.000318962 0.000083607 7 1 0.001889233 0.000468645 0.000329590 8 1 0.000973414 -0.000222410 -0.000004617 9 6 -0.013516832 0.000703532 -0.001379690 10 1 -0.001889238 0.000468651 -0.000329590 11 1 -0.000973404 -0.000222414 0.000004623 12 6 -0.003138221 0.000522164 -0.000014841 13 6 0.001130619 -0.001468697 -0.000695342 14 1 -0.000373012 0.000318965 -0.000083618 15 1 0.000083128 -0.000046777 -0.000253435 16 1 0.000163269 -0.000275412 -0.000062807 ------------------------------------------------------------------- Cartesian Forces: Max 0.013516853 RMS 0.002918802 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.39810 # 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 0.754942 1.215194 0.223796 2 1 0 1.233782 2.108534 -0.160619 3 1 0 0.794166 1.253129 1.306066 4 6 0 1.435225 -0.025765 -0.289432 5 6 0 1.361098 -1.190993 0.319517 6 1 0 1.899764 0.044410 -1.257379 7 1 0 1.764231 -2.087287 -0.114068 8 1 0 0.896000 -1.300200 1.278622 9 6 0 -1.361100 -1.190991 -0.319517 10 1 0 -1.764234 -2.087285 0.114068 11 1 0 -0.896004 -1.300198 -1.278623 12 6 0 -1.435225 -0.025763 0.289432 13 6 0 -0.754941 1.215194 -0.223797 14 1 0 -1.899761 0.044412 1.257380 15 1 0 -1.233779 2.108536 0.160618 16 1 0 -0.794164 1.253129 -1.306066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084029 0.000000 3 H 1.083645 1.753894 0.000000 4 C 1.505379 2.147650 2.142928 0.000000 5 C 2.483208 3.336707 2.696001 1.316841 0.000000 6 H 2.207992 2.430437 3.042137 1.075938 2.074363 7 H 3.469755 4.229475 3.757152 2.094964 1.074177 8 H 2.731256 3.715504 2.555506 2.091349 1.071505 9 C 3.250007 4.200657 3.641622 3.029537 2.796198 10 H 4.155076 5.164150 4.373172 3.827430 3.257798 11 H 3.363047 4.171975 4.007090 2.835015 2.767758 12 C 2.518156 3.446935 2.763927 2.928236 3.029535 13 C 1.574829 2.181069 2.177533 2.518157 3.250007 14 H 3.080012 4.011285 2.953068 3.676913 3.610958 15 H 2.181069 2.488382 2.481195 3.446935 4.200657 16 H 2.177533 2.481196 3.057128 2.763927 3.641622 6 7 8 9 10 6 H 0.000000 7 H 2.422739 0.000000 8 H 3.040858 1.820142 0.000000 9 C 3.610960 3.257799 2.767757 0.000000 10 H 4.455320 3.535833 3.008743 1.074177 0.000000 11 H 3.102377 3.008746 3.122624 1.071505 1.820142 12 C 3.676914 3.827429 2.835012 1.316841 2.094964 13 C 3.080014 4.155076 3.363045 2.483207 3.469754 14 H 4.556359 4.455318 3.102373 2.074363 2.422739 15 H 4.011286 5.164150 4.171974 3.336707 4.229475 16 H 2.953070 4.373172 4.007088 2.696000 3.757151 11 12 13 14 15 11 H 0.000000 12 C 2.091349 0.000000 13 C 2.731255 1.505379 0.000000 14 H 3.040858 1.075938 2.207992 0.000000 15 H 3.715504 2.147650 1.084029 2.430437 0.000000 16 H 2.555504 2.142928 1.083645 3.042138 1.753894 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): 4.6202661 3.5404316 2.2867720 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3067347822 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.678383457 A.U. after 10 cycles Convg = 0.7205D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+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= 6.58D-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. 24 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= 1.23D-14 1.77D-08. Inverted reduced A of dimension 315 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 -0.000868747 -0.001470216 0.000835435 2 1 -0.000076421 -0.000042810 0.000268376 3 1 -0.000163215 -0.000275862 0.000072294 4 6 0.003075836 0.000533141 0.000099684 5 6 0.011863086 0.000725923 0.001009939 6 1 0.000315272 0.000292989 0.000064618 7 1 0.001601142 0.000426502 0.000242465 8 1 0.000913287 -0.000189681 0.000006819 9 6 -0.011863069 0.000725925 -0.001009926 10 1 -0.001601146 0.000426508 -0.000242466 11 1 -0.000913280 -0.000189684 -0.000006814 12 6 -0.003075862 0.000533149 -0.000099717 13 6 0.000868761 -0.001470209 -0.000835418 14 1 -0.000315283 0.000292992 -0.000064626 15 1 0.000076423 -0.000042810 -0.000268373 16 1 0.000163218 -0.000275858 -0.000072292 ------------------------------------------------------------------- Cartesian Forces: Max 0.011863086 RMS 0.002579570 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.71239 # 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 0.752899 1.211503 0.226061 2 1 0 1.231659 2.107592 -0.152387 3 1 0 0.789243 1.244789 1.308651 4 6 0 1.442740 -0.024136 -0.289203 5 6 0 1.389208 -1.189180 0.321879 6 1 0 1.908608 0.052774 -1.256055 7 1 0 1.810162 -2.078321 -0.109334 8 1 0 0.921897 -1.305279 1.279357 9 6 0 -1.389211 -1.189178 -0.321879 10 1 0 -1.810165 -2.078319 0.109334 11 1 0 -0.921901 -1.305278 -1.279358 12 6 0 -1.442740 -0.024134 0.289203 13 6 0 -0.752897 1.211504 -0.226061 14 1 0 -1.908605 0.052776 1.256056 15 1 0 -1.231655 2.107594 0.152387 16 1 0 -0.789241 1.244789 -1.308651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084163 0.000000 3 H 1.083712 1.753509 0.000000 4 C 1.506049 2.146518 2.142514 0.000000 5 C 2.485427 3.334435 2.694045 1.316667 0.000000 6 H 2.207936 2.428707 3.041643 1.075988 2.074150 7 H 3.471777 4.225919 3.754466 2.094523 1.074113 8 H 2.733530 3.713965 2.553684 2.091168 1.071738 9 C 3.263761 4.215018 3.650819 3.062407 2.852023 10 H 4.172032 5.181027 4.386151 3.867802 3.327422 11 H 3.377192 4.189936 4.016048 2.865878 2.814012 12 C 2.520241 3.448430 2.762460 2.942881 3.062406 13 C 1.572207 2.178729 2.175924 2.520241 3.263761 14 H 3.080120 4.008396 2.949923 3.691241 3.645643 15 H 2.178729 2.482096 2.483024 3.448430 4.215017 16 H 2.175924 2.483025 3.056450 2.762460 3.650818 6 7 8 9 10 6 H 0.000000 7 H 2.422029 0.000000 8 H 3.040759 1.820734 0.000000 9 C 3.645646 3.327422 2.814011 0.000000 10 H 4.498346 3.626925 3.070946 1.074113 0.000000 11 H 3.139526 3.070948 3.153825 1.071738 1.820734 12 C 3.691242 3.867801 2.865876 1.316667 2.094523 13 C 3.080122 4.172031 3.377190 2.485427 3.471777 14 H 4.569662 4.498344 3.139522 2.074150 2.422029 15 H 4.008397 5.181027 4.189935 3.334434 4.225919 16 H 2.949924 4.386151 4.016046 2.694044 3.754466 11 12 13 14 15 11 H 0.000000 12 C 2.091168 0.000000 13 C 2.733530 1.506049 0.000000 14 H 3.040759 1.075988 2.207936 0.000000 15 H 3.713964 2.146518 1.084163 2.428708 0.000000 16 H 2.553683 2.142514 1.083712 3.041643 1.753509 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): 4.6361766 3.4716266 2.2625129 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7626872108 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.680103224 A.U. after 10 cycles Convg = 0.6671D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+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. 24 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= 1.15D-14 1.77D-08. Inverted reduced A of dimension 315 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 -0.000714504 -0.001438625 0.000947301 2 1 -0.000071703 -0.000040844 0.000281623 3 1 -0.000166792 -0.000275163 0.000078115 4 6 0.002885248 0.000531246 0.000158880 5 6 0.010396209 0.000731556 0.000716089 6 1 0.000256650 0.000268246 0.000048551 7 1 0.001356104 0.000384793 0.000170203 8 1 0.000849274 -0.000161221 0.000013435 9 6 -0.010396195 0.000731559 -0.000716079 10 1 -0.001356106 0.000384798 -0.000170203 11 1 -0.000849268 -0.000161223 -0.000013431 12 6 -0.002885268 0.000531253 -0.000158906 13 6 0.000714514 -0.001438619 -0.000947288 14 1 -0.000256659 0.000268248 -0.000048558 15 1 0.000071704 -0.000040844 -0.000281620 16 1 0.000166793 -0.000275160 -0.000078114 ------------------------------------------------------------------- Cartesian Forces: Max 0.010396209 RMS 0.002276127 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.02669 # 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 0.750930 1.207435 0.228917 2 1 0 1.229464 2.106668 -0.142670 3 1 0 0.783492 1.235385 1.311843 4 6 0 1.450607 -0.022313 -0.288810 5 6 0 1.417172 -1.187164 0.323801 6 1 0 1.916639 0.061485 -1.255068 7 1 0 1.854455 -2.069038 -0.105931 8 1 0 0.949196 -1.310221 1.280345 9 6 0 -1.417175 -1.187162 -0.323801 10 1 0 -1.854458 -2.069035 0.105931 11 1 0 -0.949200 -1.310220 -1.280346 12 6 0 -1.450606 -0.022311 0.288810 13 6 0 -0.750928 1.207436 -0.228918 14 1 0 -1.916637 0.061487 1.255069 15 1 0 -1.229461 2.106670 0.142669 16 1 0 -0.783490 1.235385 -1.311843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084293 0.000000 3 H 1.083775 1.753178 0.000000 4 C 1.506609 2.145419 2.142180 0.000000 5 C 2.487366 3.331990 2.691936 1.316544 0.000000 6 H 2.207780 2.427429 3.041561 1.076040 2.073986 7 H 3.473495 4.222379 3.751833 2.094187 1.074052 8 H 2.735581 3.711961 2.551188 2.091020 1.071970 9 C 3.277235 4.229281 3.658824 3.095524 2.907389 10 H 4.187891 5.197006 4.396839 3.907473 3.395398 11 H 3.392182 4.209038 4.025141 2.898433 2.861494 12 C 2.522425 3.449856 2.760360 2.958155 3.095523 13 C 1.570093 2.176697 2.174665 2.522425 3.277235 14 H 3.079301 4.004296 2.944818 3.705255 3.679766 15 H 2.176697 2.475425 2.485575 3.449856 4.229281 16 H 2.174665 2.485575 3.056003 2.760360 3.658824 6 7 8 9 10 6 H 0.000000 7 H 2.421469 0.000000 8 H 3.040698 1.821279 0.000000 9 C 3.679768 3.395399 2.861492 0.000000 10 H 4.540111 3.714959 3.132973 1.074052 0.000000 11 H 3.177301 3.132975 3.187639 1.071970 1.821279 12 C 3.705256 3.907472 2.898431 1.316544 2.094187 13 C 3.079302 4.187891 3.392181 2.487365 3.473495 14 H 4.582007 4.540109 3.177298 2.073986 2.421469 15 H 4.004297 5.197006 4.209037 3.331990 4.222379 16 H 2.944819 4.396838 4.025140 2.691935 3.751833 11 12 13 14 15 11 H 0.000000 12 C 2.091020 0.000000 13 C 2.735581 1.506609 0.000000 14 H 3.040698 1.076040 2.207780 0.000000 15 H 3.711960 2.145419 1.084293 2.427430 0.000000 16 H 2.551187 2.142180 1.083775 3.041561 1.753178 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): 4.6537983 3.4041210 2.2386158 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2309338268 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.681617339 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+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 2.25D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-05 1.32D-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. 24 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= 1.09D-14 1.72D-08. Inverted reduced A of dimension 315 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 -0.000618373 -0.001380145 0.001035278 2 1 -0.000067217 -0.000040695 0.000292337 3 1 -0.000170797 -0.000272705 0.000080343 4 6 0.002618040 0.000515977 0.000201346 5 6 0.009099123 0.000724645 0.000485220 6 1 0.000198968 0.000243936 0.000035107 7 1 0.001148314 0.000345526 0.000111066 8 1 0.000785826 -0.000136552 0.000017031 9 6 -0.009099111 0.000724649 -0.000485212 10 1 -0.001148316 0.000345530 -0.000111067 11 1 -0.000785821 -0.000136554 -0.000017027 12 6 -0.002618056 0.000515985 -0.000201366 13 6 0.000618379 -0.001380139 -0.001035268 14 1 -0.000198974 0.000243938 -0.000035112 15 1 0.000067218 -0.000040695 -0.000292335 16 1 0.000170798 -0.000272702 -0.000080342 ------------------------------------------------------------------- Cartesian Forces: Max 0.009099123 RMS 0.002004819 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.34099 # 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 0.748947 1.203027 0.232405 2 1 0 1.227229 2.105745 -0.131343 3 1 0 0.776798 1.224861 1.315663 4 6 0 1.458603 -0.020310 -0.288258 5 6 0 1.444975 -1.184955 0.325311 6 1 0 1.923572 0.070501 -1.254456 7 1 0 1.897173 -2.059473 -0.103869 8 1 0 0.977851 -1.315032 1.281598 9 6 0 -1.444977 -1.184952 -0.325311 10 1 0 -1.897177 -2.059470 0.103869 11 1 0 -0.977855 -1.315030 -1.281598 12 6 0 -1.458603 -0.020308 0.288258 13 6 0 -0.748945 1.203028 -0.232405 14 1 0 -1.923570 0.070503 1.254457 15 1 0 -1.227226 2.105746 0.131342 16 1 0 -0.776796 1.224862 -1.315663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084419 0.000000 3 H 1.083836 1.752903 0.000000 4 C 1.507068 2.144356 2.141932 0.000000 5 C 2.489085 3.329362 2.689697 1.316454 0.000000 6 H 2.207514 2.426622 3.041899 1.076096 2.073858 7 H 3.474969 4.218841 3.749288 2.093927 1.073993 8 H 2.737485 3.709489 2.548066 2.090903 1.072198 9 C 3.290410 4.243465 3.665554 3.128665 2.962285 10 H 4.202664 5.212125 4.405158 3.946289 3.461761 11 H 3.408029 4.229324 4.034306 2.932465 2.910185 12 C 2.524469 3.451066 2.757358 2.973628 3.128664 13 C 1.568352 2.174942 2.173680 2.524469 3.290409 14 H 3.077263 3.998773 2.937393 3.718510 3.713029 15 H 2.174942 2.468471 2.488912 3.451066 4.243465 16 H 2.173680 2.488912 3.055737 2.757358 3.665553 6 7 8 9 10 6 H 0.000000 7 H 2.421020 0.000000 8 H 3.040668 1.821775 0.000000 9 C 3.713031 3.461762 2.910184 0.000000 10 H 4.580387 3.800033 3.194842 1.073993 0.000000 11 H 3.215387 3.194844 3.224090 1.072198 1.821775 12 C 3.718511 3.946288 2.932463 1.316454 2.093927 13 C 3.077264 4.202663 3.408028 2.489085 3.474969 14 H 4.592946 4.580385 3.215383 2.073858 2.421020 15 H 3.998773 5.212125 4.229323 3.329361 4.218841 16 H 2.937394 4.405158 4.034304 2.689697 3.749288 11 12 13 14 15 11 H 0.000000 12 C 2.090903 0.000000 13 C 2.737485 1.507068 0.000000 14 H 3.040668 1.076096 2.207514 0.000000 15 H 3.709488 2.144356 1.084419 2.426623 0.000000 16 H 2.548065 2.141932 1.083836 3.041899 1.752903 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): 4.6729757 3.3383795 2.2152611 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7162327388 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.682949710 A.U. after 10 cycles Convg = 0.6123D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+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. 24 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 1.69D-08. Inverted reduced A of dimension 315 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 -0.000555121 -0.001302320 0.001097688 2 1 -0.000063051 -0.000042238 0.000299245 3 1 -0.000173343 -0.000267804 0.000078674 4 6 0.002314386 0.000488455 0.000232419 5 6 0.007954825 0.000709514 0.000307043 6 1 0.000144454 0.000219727 0.000024457 7 1 0.000972265 0.000309461 0.000063588 8 1 0.000724958 -0.000114808 0.000018342 9 6 -0.007954814 0.000709520 -0.000307036 10 1 -0.000972266 0.000309465 -0.000063589 11 1 -0.000724955 -0.000114809 -0.000018339 12 6 -0.002314398 0.000488463 -0.000232434 13 6 0.000555124 -0.001302315 -0.001097680 14 1 -0.000144459 0.000219729 -0.000024460 15 1 0.000063051 -0.000042238 -0.000299243 16 1 0.000173343 -0.000267802 -0.000078674 ------------------------------------------------------------------- Cartesian Forces: Max 0.007954825 RMS 0.001762954 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.65529 # 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 0.746888 1.198316 0.236539 2 1 0 1.224980 2.104798 -0.118352 3 1 0 0.769104 1.213204 1.320103 4 6 0 1.466544 -0.018147 -0.287548 5 6 0 1.472599 -1.182557 0.326442 6 1 0 1.929166 0.079754 -1.254246 7 1 0 1.938382 -2.049653 -0.103132 8 1 0 1.007830 -1.319702 1.283136 9 6 0 -1.472601 -1.182555 -0.326442 10 1 0 -1.938385 -2.049650 0.103133 11 1 0 -1.007834 -1.319700 -1.283137 12 6 0 -1.466544 -0.018145 0.287548 13 6 0 -0.746886 1.198317 -0.236539 14 1 0 -1.929164 0.079756 1.254247 15 1 0 -1.224977 2.104799 0.118352 16 1 0 -0.769102 1.213204 -1.320103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084541 0.000000 3 H 1.083894 1.752688 0.000000 4 C 1.507433 2.143333 2.141772 0.000000 5 C 2.490642 3.326539 2.687367 1.316385 0.000000 6 H 2.207125 2.426301 3.042651 1.076155 2.073754 7 H 3.476253 4.215285 3.746871 2.093718 1.073938 8 H 2.739320 3.706552 2.544400 2.090816 1.072419 9 C 3.303275 4.257574 3.670969 3.161635 3.016697 10 H 4.216370 5.226411 4.411092 3.984116 3.526546 11 H 3.424744 4.250808 4.043510 2.967792 2.960084 12 C 2.526195 3.451948 2.753273 2.988937 3.161634 13 C 1.566897 2.173461 2.172920 2.526195 3.303275 14 H 3.073786 3.991672 2.927404 3.730624 3.745164 15 H 2.173461 2.461365 2.493092 3.451948 4.257573 16 H 2.172920 2.493092 3.055612 2.753273 3.670968 6 7 8 9 10 6 H 0.000000 7 H 2.420644 0.000000 8 H 3.040665 1.822222 0.000000 9 C 3.745165 3.526546 2.960083 0.000000 10 H 4.618959 3.882250 3.256596 1.073938 0.000000 11 H 3.253502 3.256598 3.263229 1.072419 1.822222 12 C 3.730625 3.984115 2.967790 1.316385 2.093718 13 C 3.073787 4.216369 3.424743 2.490642 3.476253 14 H 4.602092 4.618958 3.253499 2.073754 2.420644 15 H 3.991673 5.226410 4.250807 3.326538 4.215285 16 H 2.927405 4.411091 4.043509 2.687366 3.746871 11 12 13 14 15 11 H 0.000000 12 C 2.090816 0.000000 13 C 2.739320 1.507433 0.000000 14 H 3.040665 1.076155 2.207125 0.000000 15 H 3.706551 2.143333 1.084541 2.426301 0.000000 16 H 2.544399 2.141772 1.083894 3.042651 1.752688 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): 4.6935691 3.2747204 2.1925817 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2219408841 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684121776 A.U. after 10 cycles Convg = 0.5587D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+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 5.33D-06. 24 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= 1.01D-14 1.64D-08. Inverted reduced A of dimension 315 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 -0.000510006 -0.001212197 0.001131265 2 1 -0.000059649 -0.000045303 0.000301132 3 1 -0.000173165 -0.000259937 0.000072937 4 6 0.002004130 0.000450332 0.000254653 5 6 0.006946970 0.000689768 0.000173482 6 1 0.000095256 0.000195560 0.000016925 7 1 0.000823244 0.000276924 0.000026757 8 1 0.000667196 -0.000095159 0.000017561 9 6 -0.006946961 0.000689775 -0.000173477 10 1 -0.000823244 0.000276927 -0.000026757 11 1 -0.000667193 -0.000095160 -0.000017559 12 6 -0.002004139 0.000450339 -0.000254664 13 6 0.000510007 -0.001212193 -0.001131259 14 1 -0.000095260 0.000195561 -0.000016928 15 1 0.000059650 -0.000045302 -0.000301131 16 1 0.000173165 -0.000259936 -0.000072937 ------------------------------------------------------------------- Cartesian Forces: Max 0.006946970 RMS 0.001548065 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.96959 # 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 0.744714 1.193337 0.241301 2 1 0 1.222729 2.103794 -0.103736 3 1 0 0.760416 1.200450 1.325113 4 6 0 1.474287 -0.015855 -0.286681 5 6 0 1.500029 -1.179971 0.327237 6 1 0 1.933260 0.089153 -1.254441 7 1 0 1.978156 -2.039595 -0.103660 8 1 0 1.039087 -1.324200 1.284978 9 6 0 -1.500032 -1.179968 -0.327237 10 1 0 -1.978159 -2.039592 0.103661 11 1 0 -1.039091 -1.324198 -1.284979 12 6 0 -1.474287 -0.015853 0.286681 13 6 0 -0.744712 1.193338 -0.241302 14 1 0 -1.933258 0.089156 1.254442 15 1 0 -1.222726 2.103796 0.103735 16 1 0 -0.760415 1.200450 -1.325113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084657 0.000000 3 H 1.083949 1.752533 0.000000 4 C 1.507709 2.142350 2.141702 0.000000 5 C 2.492082 3.323514 2.684992 1.316329 0.000000 6 H 2.206606 2.426470 3.043787 1.076217 2.073661 7 H 3.477388 4.211692 3.744619 2.093539 1.073886 8 H 2.741151 3.703160 2.540300 2.090759 1.072631 9 C 3.315825 4.271589 3.675089 3.194272 3.070619 10 H 4.229044 5.239881 4.414704 4.020853 3.589809 11 H 3.442306 4.273440 4.052734 3.004235 3.011175 12 C 2.527482 3.452423 2.748023 3.003802 3.194271 13 C 1.565662 2.172252 2.172353 2.527482 3.315825 14 H 3.068747 3.982922 2.914765 3.741317 3.775957 15 H 2.172252 2.454239 2.498129 3.452423 4.271589 16 H 2.172353 2.498129 3.055589 2.748023 3.675088 6 7 8 9 10 6 H 0.000000 7 H 2.420306 0.000000 8 H 3.040684 1.822624 0.000000 9 C 3.775959 3.589809 3.011174 0.000000 10 H 4.655663 3.961743 3.318294 1.073886 0.000000 11 H 3.291407 3.318295 3.305073 1.072631 1.822624 12 C 3.741317 4.020853 3.004233 1.316329 2.093539 13 C 3.068747 4.229044 3.442305 2.492082 3.477388 14 H 4.609171 4.655661 3.291405 2.073661 2.420306 15 H 3.982923 5.239880 4.273440 3.323514 4.211692 16 H 2.914765 4.414704 4.052733 2.684992 3.744619 11 12 13 14 15 11 H 0.000000 12 C 2.090759 0.000000 13 C 2.741151 1.507709 0.000000 14 H 3.040684 1.076217 2.206606 0.000000 15 H 3.703160 2.142350 1.084657 2.426470 0.000000 16 H 2.540299 2.141702 1.083949 3.043787 1.752533 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): 4.7154727 3.2133264 2.1706627 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7501895397 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685152525 A.U. after 10 cycles Convg = 0.4774D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+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. 24 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= 9.84D-15 1.58D-08. Inverted reduced A of dimension 315 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 -0.000473450 -0.001115437 0.001133207 2 1 -0.000057285 -0.000049557 0.000297044 3 1 -0.000169422 -0.000248761 0.000063355 4 6 0.001708375 0.000403321 0.000268943 5 6 0.006060067 0.000667892 0.000078064 6 1 0.000053102 0.000171511 0.000012684 7 1 0.000697229 0.000248005 -0.000000196 8 1 0.000612273 -0.000076986 0.000014783 9 6 -0.006060058 0.000667899 -0.000078061 10 1 -0.000697229 0.000248007 0.000000195 11 1 -0.000612271 -0.000076986 -0.000014781 12 6 -0.001708382 0.000403328 -0.000268952 13 6 0.000473450 -0.001115434 -0.001133203 14 1 -0.000053105 0.000171512 -0.000012686 15 1 0.000057285 -0.000049557 -0.000297043 16 1 0.000169422 -0.000248759 -0.000063355 ------------------------------------------------------------------- Cartesian Forces: Max 0.006060067 RMS 0.001357575 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.28389 # 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 0.742406 1.188122 0.246632 2 1 0 1.220466 2.102694 -0.087640 3 1 0 0.750816 1.186693 1.330598 4 6 0 1.481735 -0.013472 -0.285662 5 6 0 1.527259 -1.177188 0.327757 6 1 0 1.935796 0.098588 -1.255020 7 1 0 2.016600 -2.029312 -0.105329 8 1 0 1.071545 -1.328468 1.287134 9 6 0 -1.527261 -1.177186 -0.327757 10 1 0 -2.016603 -2.029309 0.105329 11 1 0 -1.071549 -1.328467 -1.287135 12 6 0 -1.481735 -0.013470 0.285662 13 6 0 -0.742404 1.188123 -0.246632 14 1 0 -1.935795 0.098591 1.255021 15 1 0 -1.220463 2.102695 0.087639 16 1 0 -0.750814 1.186694 -1.330599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084768 0.000000 3 H 1.084000 1.752435 0.000000 4 C 1.507903 2.141409 2.141714 0.000000 5 C 2.493445 3.320286 2.682628 1.316279 0.000000 6 H 2.205952 2.427120 3.045255 1.076283 2.073570 7 H 3.478408 4.208041 3.742564 2.093373 1.073840 8 H 2.743028 3.699331 2.535901 2.090731 1.072831 9 C 3.328061 4.285472 3.678002 3.226462 3.124066 10 H 4.240750 5.252552 4.416171 4.056457 3.651649 11 H 3.460648 4.297090 4.061966 3.041614 3.063423 12 C 2.528270 3.452448 2.741636 3.018040 3.226462 13 C 1.564599 2.171308 2.171949 2.528270 3.328061 14 H 3.062137 3.972550 2.899579 3.750436 3.805282 15 H 2.171308 2.447215 2.503986 3.452448 4.285472 16 H 2.171949 2.503986 3.055628 2.741636 3.678002 6 7 8 9 10 6 H 0.000000 7 H 2.419975 0.000000 8 H 3.040719 1.822982 0.000000 9 C 3.805284 3.651649 3.063422 0.000000 10 H 4.690411 4.038701 3.380015 1.073840 0.000000 11 H 3.328910 3.380016 3.349584 1.072831 1.822982 12 C 3.750437 4.056456 3.041612 1.316279 2.093373 13 C 3.062138 4.240749 3.460647 2.493445 3.478408 14 H 4.614057 4.690410 3.328907 2.073570 2.419975 15 H 3.972550 5.252552 4.297089 3.320286 4.208041 16 H 2.899579 4.416170 4.061965 2.682627 3.742564 11 12 13 14 15 11 H 0.000000 12 C 2.090731 0.000000 13 C 2.743028 1.507903 0.000000 14 H 3.040719 1.076283 2.205952 0.000000 15 H 3.699331 2.141409 1.084768 2.427120 0.000000 16 H 2.535901 2.141714 1.084000 3.045255 1.752435 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): 4.7386246 3.1542434 2.1495355 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3018029313 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686058379 A.U. after 9 cycles Convg = 0.8034D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+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. 24 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= 9.55D-15 1.52D-08. Inverted reduced A of dimension 315 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 -0.000439012 -0.001016194 0.001102304 2 1 -0.000055900 -0.000054450 0.000286405 3 1 -0.000161669 -0.000234139 0.000050663 4 6 0.001440671 0.000349114 0.000275478 5 6 0.005279440 0.000645272 0.000015321 6 1 0.000019094 0.000147721 0.000011544 7 1 0.000590724 0.000222568 -0.000018066 8 1 0.000559594 -0.000059903 0.000010294 9 6 -0.005279432 0.000645279 -0.000015319 10 1 -0.000590723 0.000222570 0.000018065 11 1 -0.000559591 -0.000059903 -0.000010293 12 6 -0.001440677 0.000349120 -0.000275484 13 6 0.000439011 -0.001016191 -0.001102301 14 1 -0.000019096 0.000147722 -0.000011545 15 1 0.000055900 -0.000054450 -0.000286404 16 1 0.000161669 -0.000234138 -0.000050663 ------------------------------------------------------------------- Cartesian Forces: Max 0.005279440 RMS 0.001188704 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.59819 # 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 0.739967 1.182699 0.252428 2 1 0 1.218169 2.101449 -0.070322 3 1 0 0.740460 1.172087 1.336423 4 6 0 1.488845 -0.011045 -0.284503 5 6 0 1.554297 -1.174196 0.328075 6 1 0 1.936828 0.107931 -1.255940 7 1 0 2.053860 -2.018806 -0.107945 8 1 0 1.105099 -1.332429 1.289610 9 6 0 -1.554299 -1.174194 -0.328075 10 1 0 -2.053863 -2.018803 0.107945 11 1 0 -1.105102 -1.332427 -1.289610 12 6 0 -1.488844 -0.011043 0.284503 13 6 0 -0.739965 1.182699 -0.252428 14 1 0 -1.936827 0.107934 1.255941 15 1 0 -1.218165 2.101450 0.070322 16 1 0 -0.740458 1.172088 -1.336423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084871 0.000000 3 H 1.084047 1.752384 0.000000 4 C 1.508024 2.140506 2.141794 0.000000 5 C 2.494756 3.316858 2.680324 1.316229 0.000000 6 H 2.205170 2.428224 3.046977 1.076352 2.073472 7 H 3.479341 4.204318 3.740724 2.093208 1.073798 8 H 2.744983 3.695093 2.531354 2.090729 1.073017 9 C 3.339997 4.299168 3.679879 3.258149 3.177090 10 H 4.251584 5.264451 4.415787 4.090952 3.712228 11 H 3.479657 4.321545 4.071208 3.079748 3.116784 12 C 2.528566 3.452019 2.734251 3.031567 3.258149 13 C 1.563674 2.170610 2.171685 2.528566 3.339996 14 H 3.054076 3.960690 2.882146 3.757971 3.833110 15 H 2.170610 2.440390 2.510566 3.452019 4.299167 16 H 2.171685 2.510566 3.055687 2.734251 3.679878 6 7 8 9 10 6 H 0.000000 7 H 2.419628 0.000000 8 H 3.040762 1.823299 0.000000 9 C 3.833112 3.712228 3.116783 0.000000 10 H 4.723219 4.113392 3.441871 1.073798 0.000000 11 H 3.365873 3.441872 3.396669 1.073017 1.823299 12 C 3.757972 4.090951 3.079747 1.316229 2.093208 13 C 3.054076 4.251584 3.479656 2.494756 3.479341 14 H 4.616789 4.723218 3.365871 2.073472 2.419628 15 H 3.960691 5.264450 4.321544 3.316858 4.204318 16 H 2.882147 4.415787 4.071207 2.680324 3.740723 11 12 13 14 15 11 H 0.000000 12 C 2.090729 0.000000 13 C 2.744983 1.508024 0.000000 14 H 3.040762 1.076352 2.205170 0.000000 15 H 3.695093 2.140506 1.084871 2.428224 0.000000 16 H 2.531353 2.141794 1.084047 3.046977 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): 4.7630101 3.0973828 2.1291738 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8761851955 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686853162 A.U. after 9 cycles Convg = 0.6170D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+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 8.28D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 4.38D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-15 1.46D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000402483 -0.000917328 0.001039671 2 1 -0.000055134 -0.000059220 0.000269125 3 1 -0.000149896 -0.000216178 0.000036073 4 6 0.001207970 0.000289329 0.000274336 5 6 0.004591198 0.000622517 -0.000019675 6 1 -0.000006463 0.000124343 0.000012879 7 1 0.000500559 0.000200230 -0.000027889 8 1 0.000508628 -0.000043701 0.000004696 9 6 -0.004591192 0.000622524 0.000019677 10 1 -0.000500558 0.000200231 0.000027889 11 1 -0.000508626 -0.000043701 -0.000004695 12 6 -0.001207975 0.000289334 -0.000274341 13 6 0.000402482 -0.000917326 -0.001039669 14 1 0.000006462 0.000124343 -0.000012879 15 1 0.000055134 -0.000059220 -0.000269124 16 1 0.000149896 -0.000216178 -0.000036073 ------------------------------------------------------------------- Cartesian Forces: Max 0.004591198 RMS 0.001038564 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.91250 # 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 0.737420 1.177091 0.258549 2 1 0 1.215801 2.100010 -0.052138 3 1 0 0.729576 1.156831 1.342419 4 6 0 1.495620 -0.008626 -0.283227 5 6 0 1.581179 -1.170973 0.328288 6 1 0 1.936498 0.117038 -1.257147 7 1 0 2.090125 -2.008074 -0.111255 8 1 0 1.139637 -1.335976 1.292418 9 6 0 -1.581181 -1.170970 -0.328288 10 1 0 -2.090128 -2.008071 0.111255 11 1 0 -1.139640 -1.335974 -1.292418 12 6 0 -1.495620 -0.008624 0.283227 13 6 0 -0.737418 1.177092 -0.258549 14 1 0 -1.936496 0.117040 1.257147 15 1 0 -1.215797 2.100012 0.052137 16 1 0 -0.729574 1.156831 -1.342419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084967 0.000000 3 H 1.084088 1.752367 0.000000 4 C 1.508083 2.139637 2.141924 0.000000 5 C 2.496036 3.313239 2.678126 1.316176 0.000000 6 H 2.204276 2.429739 3.048864 1.076422 2.073361 7 H 3.480207 4.200511 3.739102 2.093037 1.073761 8 H 2.747029 3.690479 2.526804 2.090751 1.073188 9 C 3.351668 4.312619 3.680967 3.289343 3.229801 10 H 4.261687 5.275622 4.413967 4.124437 3.771781 11 H 3.499193 4.346537 4.080492 3.118480 3.171242 12 C 2.528437 3.451175 2.726109 3.044402 3.289343 13 C 1.562861 2.170126 2.171539 2.528437 3.351668 14 H 3.044788 3.947578 2.862932 3.764036 3.859507 15 H 2.170126 2.433833 2.517716 3.451175 4.312618 16 H 2.171539 2.517716 3.055729 2.726109 3.680967 6 7 8 9 10 6 H 0.000000 7 H 2.419250 0.000000 8 H 3.040809 1.823579 0.000000 9 C 3.859509 3.771781 3.171241 0.000000 10 H 4.754190 4.186171 3.504032 1.073761 0.000000 11 H 3.402221 3.504033 3.446228 1.073188 1.823579 12 C 3.764036 4.124437 3.118479 1.316176 2.093037 13 C 3.044788 4.261687 3.499192 2.496036 3.480207 14 H 4.617549 4.754189 3.402220 2.073361 2.419250 15 H 3.947578 5.275622 4.346537 3.313239 4.200511 16 H 2.862932 4.413966 4.080491 2.678126 3.739102 11 12 13 14 15 11 H 0.000000 12 C 2.090751 0.000000 13 C 2.747029 1.508083 0.000000 14 H 3.040809 1.076422 2.204276 0.000000 15 H 3.690478 2.139637 1.084967 2.429739 0.000000 16 H 2.526803 2.141924 1.084088 3.048865 1.752367 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): 4.7886645 3.0425271 2.1094927 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4712797273 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687548399 A.U. after 9 cycles Convg = 0.5268D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-10 4.37D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.30D-15 1.42D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000361708 -0.000820633 0.000948897 2 1 -0.000054398 -0.000063064 0.000245706 3 1 -0.000134521 -0.000195308 0.000021084 4 6 0.001011469 0.000225520 0.000265772 5 6 0.003982203 0.000599819 -0.000031658 6 1 -0.000023991 0.000101514 0.000015782 7 1 0.000423967 0.000180434 -0.000030946 8 1 0.000458970 -0.000028291 -0.000001241 9 6 -0.003982197 0.000599825 0.000031660 10 1 -0.000423967 0.000180435 0.000030946 11 1 -0.000458968 -0.000028291 0.000001242 12 6 -0.001011473 0.000225525 -0.000265775 13 6 0.000361706 -0.000820631 -0.000948896 14 1 0.000023990 0.000101515 -0.000015783 15 1 0.000054398 -0.000063064 -0.000245706 16 1 0.000134520 -0.000195308 -0.000021084 ------------------------------------------------------------------- Cartesian Forces: Max 0.003982203 RMS 0.000904337 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.22683 # 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 0.734808 1.171319 0.264825 2 1 0 1.213330 2.098330 -0.033523 3 1 0 0.718446 1.141164 1.348405 4 6 0 1.502099 -0.006280 -0.281864 5 6 0 1.607962 -1.167490 0.328512 6 1 0 1.935002 0.125738 -1.258595 7 1 0 2.125610 -1.997113 -0.114948 8 1 0 1.175056 -1.338977 1.295595 9 6 0 -1.607964 -1.167488 -0.328512 10 1 0 -2.125613 -1.997110 0.114948 11 1 0 -1.175059 -1.338975 -1.295595 12 6 0 -1.502099 -0.006277 0.281864 13 6 0 -0.734806 1.171320 -0.264825 14 1 0 -1.935001 0.125741 1.258595 15 1 0 -1.213326 2.098332 0.033523 16 1 0 -0.718444 1.141165 -1.348405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085056 0.000000 3 H 1.084123 1.752371 0.000000 4 C 1.508092 2.138795 2.142082 0.000000 5 C 2.497295 3.309439 2.676062 1.316121 0.000000 6 H 2.203296 2.431611 3.050828 1.076493 2.073235 7 H 3.481023 4.196611 3.737686 2.092855 1.073727 8 H 2.749161 3.685526 2.522376 2.090793 1.073343 9 C 3.363130 4.325770 3.681591 3.320102 3.282356 10 H 4.271230 5.286134 4.411219 4.157062 3.830596 11 H 3.519101 4.371760 4.089889 3.157674 3.226815 12 C 2.527998 3.449985 2.717527 3.056632 3.320101 13 C 1.562144 2.169811 2.171489 2.527998 3.363130 14 H 3.034583 3.933531 2.842523 3.768833 3.884597 15 H 2.169811 2.427582 2.525239 3.449985 4.325769 16 H 2.171489 2.525239 3.055723 2.717527 3.681590 6 7 8 9 10 6 H 0.000000 7 H 2.418833 0.000000 8 H 3.040854 1.823823 0.000000 9 C 3.884598 3.830596 3.226814 0.000000 10 H 4.783482 4.257435 3.566718 1.073727 0.000000 11 H 3.437911 3.566719 3.498185 1.073343 1.823823 12 C 3.768834 4.157061 3.157673 1.316121 2.092855 13 C 3.034583 4.271230 3.519101 2.497295 3.481023 14 H 4.616619 4.783481 3.437909 2.073235 2.418833 15 H 3.933532 5.286134 4.371760 3.309439 4.196611 16 H 2.842523 4.411219 4.089888 2.676062 3.737686 11 12 13 14 15 11 H 0.000000 12 C 2.090793 0.000000 13 C 2.749161 1.508092 0.000000 14 H 3.040854 1.076493 2.203296 0.000000 15 H 3.685525 2.138795 1.085056 2.431611 0.000000 16 H 2.522376 2.142082 1.084123 3.050828 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): 4.8156601 2.9893804 2.0903684 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0839742525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688153493 A.U. after 9 cycles Convg = 0.5078D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+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. 24 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= 9.08D-15 1.49D-08. Inverted reduced A of dimension 315 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 -0.000316205 -0.000727219 0.000835995 2 1 -0.000053039 -0.000065204 0.000217239 3 1 -0.000116379 -0.000172242 0.000007252 4 6 0.000848090 0.000159216 0.000250381 5 6 0.003440602 0.000577211 -0.000025280 6 1 -0.000034656 0.000079356 0.000019229 7 1 0.000358464 0.000162501 -0.000028768 8 1 0.000410603 -0.000013626 -0.000006698 9 6 -0.003440596 0.000577216 0.000025281 10 1 -0.000358464 0.000162502 0.000028768 11 1 -0.000410601 -0.000013625 0.000006698 12 6 -0.000848093 0.000159221 -0.000250383 13 6 0.000316203 -0.000727217 -0.000835993 14 1 0.000034655 0.000079356 -0.000019230 15 1 0.000053039 -0.000065204 -0.000217238 16 1 0.000116379 -0.000172242 -0.000007252 ------------------------------------------------------------------- Cartesian Forces: Max 0.003440602 RMS 0.000783595 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 7.54117 # 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 0.732189 1.165402 0.271069 2 1 0 1.210735 2.096368 -0.014967 3 1 0 0.707393 1.125352 1.354197 4 6 0 1.508337 -0.004077 -0.280459 5 6 0 1.634720 -1.163711 0.328886 6 1 0 1.932537 0.133831 -1.260266 7 1 0 2.160530 -1.985924 -0.118679 8 1 0 1.211286 -1.341256 1.299218 9 6 0 -1.634722 -1.163708 -0.328886 10 1 0 -2.160533 -1.985921 0.118680 11 1 0 -1.211289 -1.341254 -1.299219 12 6 0 -1.508337 -0.004075 0.280459 13 6 0 -0.732187 1.165403 -0.271069 14 1 0 -1.932536 0.133833 1.260267 15 1 0 -1.210732 2.096370 0.014967 16 1 0 -0.707391 1.125353 -1.354197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085136 0.000000 3 H 1.084152 1.752380 0.000000 4 C 1.508068 2.137972 2.142247 0.000000 5 C 2.498534 3.305467 2.674137 1.316064 0.000000 6 H 2.202263 2.433788 3.052787 1.076563 2.073093 7 H 3.481798 4.192610 3.736444 2.092665 1.073697 8 H 2.751356 3.680264 2.518151 2.090853 1.073482 9 C 3.374458 4.338579 3.682128 3.350509 3.334953 10 H 4.280409 5.296073 4.408120 4.188988 3.888979 11 H 3.539242 4.396902 4.099524 3.197229 3.283597 12 C 2.527394 3.448549 2.708869 3.068379 3.350508 13 C 1.561509 2.169616 2.171516 2.527394 3.374458 14 H 3.023807 3.918918 2.821552 3.772593 3.908504 15 H 2.169616 2.421652 2.532906 3.448549 4.338579 16 H 2.171516 2.532906 3.055652 2.708869 3.682127 6 7 8 9 10 6 H 0.000000 7 H 2.418380 0.000000 8 H 3.040895 1.824033 0.000000 9 C 3.908505 3.888979 3.283596 0.000000 10 H 4.811243 4.327577 3.630210 1.073697 0.000000 11 H 3.472900 3.630211 3.552568 1.073482 1.824033 12 C 3.772594 4.188988 3.197228 1.316064 2.092665 13 C 3.023807 4.280408 3.539241 2.498534 3.481798 14 H 4.614312 4.811242 3.472898 2.073093 2.418380 15 H 3.918918 5.296073 4.396901 3.305467 4.192610 16 H 2.821552 4.408119 4.099523 2.674137 3.736444 11 12 13 14 15 11 H 0.000000 12 C 2.090853 0.000000 13 C 2.751356 1.508068 0.000000 14 H 3.040895 1.076563 2.202263 0.000000 15 H 3.680263 2.137972 1.085136 2.433788 0.000000 16 H 2.518151 2.142247 1.084152 3.052787 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): 4.8440952 2.9376107 2.0716583 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7105377749 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688676436 A.U. after 9 cycles Convg = 0.5302D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+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. 23 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= 9.09D-15 1.46D-08. Inverted reduced A of dimension 314 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 -0.000266984 -0.000637697 0.000708744 2 1 -0.000050491 -0.000065086 0.000185310 3 1 -0.000096614 -0.000147915 -0.000004107 4 6 0.000711870 0.000091735 0.000229224 5 6 0.002956135 0.000554896 -0.000005236 6 1 -0.000040173 0.000057941 0.000022401 7 1 0.000301930 0.000145757 -0.000023013 8 1 0.000363895 0.000000363 -0.000011114 9 6 -0.002956131 0.000554901 0.000005237 10 1 -0.000301929 0.000145757 0.000023013 11 1 -0.000363894 0.000000363 0.000011114 12 6 -0.000711872 0.000091739 -0.000229226 13 6 0.000266983 -0.000637695 -0.000708743 14 1 0.000040172 0.000057942 -0.000022401 15 1 0.000050490 -0.000065086 -0.000185310 16 1 0.000096614 -0.000147915 0.000004107 ------------------------------------------------------------------- Cartesian Forces: Max 0.002956135 RMS 0.000674473 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 7.85547 # 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 0.729634 1.159364 0.277083 2 1 0 1.208021 2.094090 0.003010 3 1 0 0.696760 1.109678 1.359619 4 6 0 1.514374 -0.002105 -0.279070 5 6 0 1.661528 -1.159589 0.329572 6 1 0 1.929228 0.141061 -1.262194 7 1 0 2.195058 -1.974527 -0.122077 8 1 0 1.248314 -1.342585 1.303431 9 6 0 -1.661530 -1.159587 -0.329572 10 1 0 -2.195061 -1.974524 0.122077 11 1 0 -1.248317 -1.342583 -1.303431 12 6 0 -1.514374 -0.002103 0.279070 13 6 0 -0.729632 1.159365 -0.277083 14 1 0 -1.929227 0.141064 1.262194 15 1 0 -1.208017 2.094091 -0.003011 16 1 0 -0.696759 1.109679 -1.359619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085211 0.000000 3 H 1.084174 1.752381 0.000000 4 C 1.508023 2.137161 2.142395 0.000000 5 C 2.499745 3.301324 2.672330 1.316005 0.000000 6 H 2.201213 2.436227 3.054684 1.076630 2.072939 7 H 3.482538 4.188500 3.735323 2.092469 1.073669 8 H 2.753573 3.674704 2.514153 2.090929 1.073608 9 C 3.385739 4.351016 3.682997 3.380633 3.387799 10 H 4.289420 5.305540 4.405275 4.220339 3.947208 11 H 3.559502 4.421663 4.109592 3.237075 3.341763 12 C 2.526773 3.446979 2.700510 3.079745 3.380632 13 C 1.560948 2.169484 2.171603 2.526773 3.385739 14 H 3.012793 3.904123 2.800628 3.775497 3.931285 15 H 2.169484 2.416045 2.540474 3.446979 4.351016 16 H 2.171603 2.540474 3.055511 2.700510 3.682996 6 7 8 9 10 6 H 0.000000 7 H 2.417901 0.000000 8 H 3.040934 1.824211 0.000000 9 C 3.931286 3.947208 3.341763 0.000000 10 H 4.837527 4.396903 3.694831 1.073669 0.000000 11 H 3.507092 3.694832 3.609556 1.073608 1.824211 12 C 3.775498 4.220338 3.237074 1.316005 2.092469 13 C 3.012794 4.289419 3.559501 2.499745 3.482538 14 H 4.610880 4.837526 3.507090 2.072939 2.417901 15 H 3.904123 5.305540 4.421662 3.301324 4.188500 16 H 2.800628 4.405274 4.109591 2.672330 3.735323 11 12 13 14 15 11 H 0.000000 12 C 2.090929 0.000000 13 C 2.753573 1.508023 0.000000 14 H 3.040934 1.076630 2.201213 0.000000 15 H 3.674704 2.137161 1.085211 2.436227 0.000000 16 H 2.514152 2.142395 1.084174 3.054685 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): 4.8740672 2.8869191 2.0532334 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3473686213 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.689124330 A.U. after 9 cycles Convg = 0.6686D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+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 4.24D-06. 23 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= 9.04D-15 1.48D-08. Inverted reduced A of dimension 314 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 -0.000216119 -0.000552412 0.000575798 2 1 -0.000046377 -0.000062426 0.000151797 3 1 -0.000076528 -0.000123345 -0.000012076 4 6 0.000595778 0.000024198 0.000203840 5 6 0.002520652 0.000533356 0.000023757 6 1 -0.000042523 0.000037276 0.000024935 7 1 0.000252707 0.000129577 -0.000015358 8 1 0.000319548 0.000013770 -0.000014367 9 6 -0.002520649 0.000533360 -0.000023757 10 1 -0.000252707 0.000129578 0.000015358 11 1 -0.000319547 0.000013770 0.000014367 12 6 -0.000595780 0.000024202 -0.000203841 13 6 0.000216118 -0.000552411 -0.000575797 14 1 0.000042522 0.000037277 -0.000024935 15 1 0.000046377 -0.000062426 -0.000151797 16 1 0.000076528 -0.000123345 0.000012075 ------------------------------------------------------------------- Cartesian Forces: Max 0.002520652 RMS 0.000575787 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 8.16980 # 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 0.727221 1.153236 0.282671 2 1 0 1.205224 2.091471 0.019874 3 1 0 0.686901 1.094441 1.364516 4 6 0 1.520213 -0.000470 -0.277769 5 6 0 1.688457 -1.155070 0.330763 6 1 0 1.925067 0.147101 -1.264476 7 1 0 2.229300 -1.962966 -0.124757 8 1 0 1.286212 -1.342666 1.308456 9 6 0 -1.688459 -1.155067 -0.330763 10 1 0 -2.229303 -1.962963 0.124757 11 1 0 -1.286215 -1.342664 -1.308456 12 6 0 -1.520213 -0.000467 0.277769 13 6 0 -0.727219 1.153238 -0.282671 14 1 0 -1.925066 0.147104 1.264476 15 1 0 -1.205220 2.091473 -0.019874 16 1 0 -0.686899 1.094442 -1.364516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085280 0.000000 3 H 1.084192 1.752367 0.000000 4 C 1.507968 2.136358 2.142508 0.000000 5 C 2.500913 3.296998 2.670592 1.315948 0.000000 6 H 2.200183 2.438915 3.056486 1.076696 2.072781 7 H 3.483240 4.184270 3.734256 2.092274 1.073642 8 H 2.755764 3.668828 2.510340 2.091018 1.073721 9 C 3.397068 4.363067 3.684643 3.410496 3.441101 10 H 4.298449 5.314641 4.403291 4.251151 4.005493 11 H 3.579822 4.445786 4.120370 3.277170 3.401603 12 C 2.526265 3.445392 2.692805 3.090763 3.410495 13 C 1.560450 2.169366 2.171732 2.526265 3.397068 14 H 3.001811 3.889513 2.780257 3.777598 3.952850 15 H 2.169366 2.410772 2.547692 3.445392 4.363067 16 H 2.171732 2.547692 3.055314 2.692805 3.684643 6 7 8 9 10 6 H 0.000000 7 H 2.417416 0.000000 8 H 3.040974 1.824360 0.000000 9 C 3.952851 4.005493 3.401603 0.000000 10 H 4.862215 4.465580 3.760952 1.073642 0.000000 11 H 3.540292 3.760953 3.669552 1.073721 1.824360 12 C 3.777599 4.251150 3.277169 1.315948 2.092274 13 C 3.001811 4.298449 3.579822 2.500913 3.483240 14 H 4.606422 4.862214 3.540291 2.072781 2.417416 15 H 3.889513 5.314641 4.445786 3.296998 4.184270 16 H 2.780257 4.403291 4.120370 2.670591 3.734256 11 12 13 14 15 11 H 0.000000 12 C 2.091018 0.000000 13 C 2.755764 1.507968 0.000000 14 H 3.040974 1.076696 2.200183 0.000000 15 H 3.668828 2.136358 1.085280 2.438915 0.000000 16 H 2.510340 2.142508 1.084192 3.056486 1.752367 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): 4.9056542 2.8370812 2.0350022 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9915570586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.689504106 A.U. after 9 cycles Convg = 0.7957D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+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. 23 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= 9.16D-15 1.52D-08. Inverted reduced A of dimension 314 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 -0.000166287 -0.000471625 0.000445478 2 1 -0.000040595 -0.000057243 0.000118580 3 1 -0.000057386 -0.000099486 -0.000016271 4 6 0.000493482 -0.000042829 0.000176375 5 6 0.002128177 0.000513560 0.000057034 6 1 -0.000043617 0.000017286 0.000027154 7 1 0.000209613 0.000113531 -0.000007327 8 1 0.000278489 0.000026802 -0.000017080 9 6 -0.002128174 0.000513563 -0.000057033 10 1 -0.000209613 0.000113532 0.000007327 11 1 -0.000278488 0.000026803 0.000017080 12 6 -0.000493484 -0.000042826 -0.000176376 13 6 0.000166286 -0.000471624 -0.000445477 14 1 0.000043617 0.000017287 -0.000027154 15 1 0.000040595 -0.000057243 -0.000118579 16 1 0.000057385 -0.000099486 0.000016271 ------------------------------------------------------------------- Cartesian Forces: Max 0.002128177 RMS 0.000486996 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 8.48406 # 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 0.725031 1.147074 0.287635 2 1 0 1.202426 2.088500 0.035066 3 1 0 0.678172 1.079978 1.368749 4 6 0 1.525791 0.000698 -0.276639 5 6 0 1.715534 -1.150089 0.332675 6 1 0 1.919860 0.151520 -1.267282 7 1 0 2.263230 -1.951331 -0.126335 8 1 0 1.325119 -1.341115 1.314606 9 6 0 -1.715536 -1.150087 -0.332675 10 1 0 -2.263233 -1.951327 0.126335 11 1 0 -1.325121 -1.341113 -1.314606 12 6 0 -1.525791 0.000700 0.276639 13 6 0 -0.725029 1.147075 -0.287635 14 1 0 -1.919860 0.151523 1.267282 15 1 0 -1.202423 2.088502 -0.035066 16 1 0 -0.678171 1.079979 -1.368749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085348 0.000000 3 H 1.084207 1.752332 0.000000 4 C 1.507912 2.135566 2.142569 0.000000 5 C 2.502016 3.292463 2.668852 1.315894 0.000000 6 H 2.199207 2.441867 3.058182 1.076760 2.072630 7 H 3.483897 4.179903 3.733164 2.092086 1.073615 8 H 2.757872 3.662585 2.506623 2.091121 1.073826 9 C 3.408533 4.374720 3.687529 3.440007 3.494986 10 H 4.307648 5.323469 4.402757 4.281296 4.063883 11 H 3.600191 4.469044 4.132222 3.317459 3.463467 12 C 2.525964 3.443898 2.686075 3.101333 3.440006 13 C 1.560003 2.169216 2.171885 2.525964 3.408533 14 H 2.991033 3.875423 2.760814 3.778750 3.972879 15 H 2.169216 2.405871 2.554301 3.443898 4.374720 16 H 2.171885 2.554301 3.055087 2.686075 3.687528 6 7 8 9 10 6 H 0.000000 7 H 2.416949 0.000000 8 H 3.041022 1.824479 0.000000 9 C 3.972880 4.063883 3.463467 0.000000 10 H 4.884916 4.533510 3.828919 1.073615 0.000000 11 H 3.572128 3.828919 3.733166 1.073826 1.824479 12 C 3.778750 4.281296 3.317458 1.315894 2.092086 13 C 2.991033 4.307648 3.600190 2.502016 3.483897 14 H 4.600811 4.884916 3.572127 2.072630 2.416949 15 H 3.875423 5.323469 4.469043 3.292463 4.179903 16 H 2.760814 4.402757 4.132221 2.668851 3.733164 11 12 13 14 15 11 H 0.000000 12 C 2.091121 0.000000 13 C 2.757872 1.507912 0.000000 14 H 3.041022 1.076760 2.199207 0.000000 15 H 3.662585 2.135566 1.085348 2.441867 0.000000 16 H 2.506623 2.142569 1.084207 3.058182 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): 4.9388567 2.7880364 2.0169502 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6418050597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.689822646 A.U. after 9 cycles Convg = 0.9667D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.41D+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. 24 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= 9.06D-15 1.54D-08. Inverted reduced A of dimension 315 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 -0.000120196 -0.000395775 0.000324832 2 1 -0.000033294 -0.000049752 0.000087304 3 1 -0.000040255 -0.000077139 -0.000016744 4 6 0.000400941 -0.000108944 0.000149181 5 6 0.001775255 0.000496790 0.000090292 6 1 -0.000044989 -0.000002188 0.000030173 7 1 0.000172077 0.000097271 -0.000000189 8 1 0.000241702 0.000039733 -0.000020631 9 6 -0.001775252 0.000496792 -0.000090291 10 1 -0.000172077 0.000097271 0.000000189 11 1 -0.000241701 0.000039733 0.000020630 12 6 -0.000400942 -0.000108942 -0.000149182 13 6 0.000120195 -0.000395774 -0.000324832 14 1 0.000044988 -0.000002188 -0.000030173 15 1 0.000033294 -0.000049752 -0.000087304 16 1 0.000040255 -0.000077139 0.000016744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775255 RMS 0.000408220 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 8.79833 # 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 0.723150 1.140955 0.291781 2 1 0 1.199754 2.085174 0.048007 3 1 0 0.670927 1.066669 1.372194 4 6 0 1.530962 0.001236 -0.275770 5 6 0 1.742741 -1.144580 0.335545 6 1 0 1.913208 0.153772 -1.270843 7 1 0 2.296687 -1.939760 -0.126432 8 1 0 1.365250 -1.337458 1.322266 9 6 0 -1.742743 -1.144577 -0.335545 10 1 0 -2.296690 -1.939756 0.126432 11 1 0 -1.365252 -1.337456 -1.322266 12 6 0 -1.530962 0.001238 0.275770 13 6 0 -0.723148 1.140957 -0.291781 14 1 0 -1.913207 0.153775 1.270843 15 1 0 -1.199751 2.085176 -0.048007 16 1 0 -0.670926 1.066670 -1.372194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085416 0.000000 3 H 1.084222 1.752279 0.000000 4 C 1.507858 2.134790 2.142567 0.000000 5 C 2.503029 3.287678 2.667030 1.315846 0.000000 6 H 2.198310 2.445138 3.059786 1.076824 2.072500 7 H 3.484498 4.175378 3.731968 2.091913 1.073587 8 H 2.759842 3.655891 2.502879 2.091239 1.073928 9 C 3.420208 4.385966 3.692125 3.468949 3.549502 10 H 4.317123 5.332104 4.404233 4.310468 4.122261 11 H 3.620649 4.491248 4.145596 3.357873 3.527770 12 C 2.525912 3.442597 2.680598 3.111201 3.468949 13 C 1.559590 2.168999 2.172045 2.525912 3.420208 14 H 2.980514 3.862145 2.742517 3.778569 3.990798 15 H 2.168999 2.401426 2.560032 3.442597 4.385966 16 H 2.172045 2.560032 3.054871 2.680598 3.692125 6 7 8 9 10 6 H 0.000000 7 H 2.416528 0.000000 8 H 3.041092 1.824573 0.000000 9 C 3.990798 4.122261 3.527770 0.000000 10 H 4.904944 4.600331 3.899049 1.073587 0.000000 11 H 3.602042 3.899050 3.801210 1.073928 1.824573 12 C 3.778569 4.310468 3.357872 1.315846 2.091913 13 C 2.980514 4.317123 3.620648 2.503029 3.484498 14 H 4.593650 4.904943 3.602041 2.072500 2.416528 15 H 3.862145 5.332104 4.491248 3.287678 4.175378 16 H 2.742517 4.404233 4.145595 2.667030 3.731968 11 12 13 14 15 11 H 0.000000 12 C 2.091239 0.000000 13 C 2.759842 1.507858 0.000000 14 H 3.041092 1.076824 2.198310 0.000000 15 H 3.655891 2.134790 1.085416 2.445138 0.000000 16 H 2.502879 2.142567 1.084222 3.059786 1.752279 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): 4.9735797 2.7398857 1.9991427 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2985324482 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690087406 A.U. after 10 cycles Convg = 0.1963D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 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. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.07D-15 1.54D-08. Inverted reduced A of dimension 315 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 -0.000080044 -0.000325498 0.000218865 2 1 -0.000024946 -0.000040475 0.000059230 3 1 -0.000025833 -0.000056901 -0.000014146 4 6 0.000317316 -0.000174341 0.000124726 5 6 0.001460262 0.000484904 0.000119756 6 1 -0.000047670 -0.000021428 0.000036156 7 1 0.000139939 0.000080720 0.000005257 8 1 0.000210143 0.000053016 -0.000027482 9 6 -0.001460260 0.000484906 -0.000119756 10 1 -0.000139938 0.000080720 -0.000005257 11 1 -0.000210142 0.000053016 0.000027482 12 6 -0.000317317 -0.000174338 -0.000124726 13 6 0.000080043 -0.000325498 -0.000218864 14 1 0.000047670 -0.000021428 -0.000036155 15 1 0.000024946 -0.000040475 -0.000059230 16 1 0.000025833 -0.000056901 0.000014145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460262 RMS 0.000340129 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 9.11254 # 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 0.721661 1.135001 0.294915 2 1 0 1.197380 2.081512 0.058084 3 1 0 0.665517 1.054970 1.374740 4 6 0 1.535499 0.000955 -0.275251 5 6 0 1.769959 -1.138484 0.339608 6 1 0 1.904549 0.153208 -1.275409 7 1 0 2.329321 -1.928459 -0.124698 8 1 0 1.406791 -1.331163 1.331841 9 6 0 -1.769961 -1.138482 -0.339608 10 1 0 -2.329324 -1.928456 0.124698 11 1 0 -1.406793 -1.331161 -1.331841 12 6 0 -1.535499 0.000957 0.275251 13 6 0 -0.721660 1.135002 -0.294915 14 1 0 -1.904549 0.153211 1.275409 15 1 0 -1.197377 2.081514 -0.058084 16 1 0 -0.665516 1.054971 -1.374740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085487 0.000000 3 H 1.084241 1.752213 0.000000 4 C 1.507806 2.134046 2.142495 0.000000 5 C 2.503929 3.282603 2.665058 1.315806 0.000000 6 H 2.197512 2.448805 3.061317 1.076892 2.072406 7 H 3.485029 4.170679 3.730604 2.091760 1.073557 8 H 2.761626 3.648652 2.498991 2.091374 1.074031 9 C 3.432131 4.396775 3.698888 3.496931 3.604493 10 H 4.326921 5.340592 4.408232 4.338138 4.180235 11 H 3.641237 4.512199 4.160970 3.398234 3.594805 12 C 2.526106 3.441584 2.676619 3.119948 3.496930 13 C 1.559191 2.168687 2.172191 2.526106 3.432131 14 H 2.970229 3.849960 2.725487 3.776461 4.005772 15 H 2.168687 2.397573 2.564595 3.441584 4.396775 16 H 2.172191 2.564596 3.054715 2.676619 3.698888 6 7 8 9 10 6 H 0.000000 7 H 2.416176 0.000000 8 H 3.041196 1.824645 0.000000 9 C 4.005773 4.180235 3.594804 0.000000 10 H 4.921311 4.665315 3.971461 1.073557 0.000000 11 H 3.629259 3.971461 3.874461 1.074031 1.824645 12 C 3.776461 4.338138 3.398234 1.315806 2.091760 13 C 2.970229 4.326921 3.641236 2.503929 3.485029 14 H 4.584311 4.921311 3.629259 2.072406 2.416176 15 H 3.849960 5.340592 4.512199 3.282602 4.170679 16 H 2.725487 4.408232 4.160969 2.665058 3.730604 11 12 13 14 15 11 H 0.000000 12 C 2.091374 0.000000 13 C 2.761626 1.507806 0.000000 14 H 3.041196 1.076892 2.197512 0.000000 15 H 3.648652 2.134046 1.085487 2.448805 0.000000 16 H 2.498991 2.142495 1.084241 3.061317 1.752213 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): 5.0095579 2.6929656 1.9817495 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9644479843 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690306235 A.U. after 10 cycles Convg = 0.2029D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 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 1.43D-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. 24 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= 9.09D-15 1.53D-08. Inverted reduced A of dimension 315 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 -0.000047248 -0.000261728 0.000130484 2 1 -0.000016333 -0.000030249 0.000035241 3 1 -0.000014409 -0.000039241 -0.000009635 4 6 0.000244682 -0.000238478 0.000104784 5 6 0.001183398 0.000479213 0.000142811 6 1 -0.000052218 -0.000040644 0.000048031 7 1 0.000113261 0.000064039 0.000008809 8 1 0.000184632 0.000067086 -0.000040792 9 6 -0.001183396 0.000479214 -0.000142811 10 1 -0.000113261 0.000064039 -0.000008809 11 1 -0.000184632 0.000067086 0.000040791 12 6 -0.000244683 -0.000238475 -0.000104785 13 6 0.000047247 -0.000261728 -0.000130484 14 1 0.000052218 -0.000040643 -0.000048030 15 1 0.000016333 -0.000030249 -0.000035241 16 1 0.000014409 -0.000039241 0.000009635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183398 RMS 0.000283884 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 9.42667 # 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 0.720641 1.129360 0.296864 2 1 0 1.195495 2.077552 0.064706 3 1 0 0.662251 1.045373 1.376295 4 6 0 1.539129 -0.000336 -0.275148 5 6 0 1.796954 -1.131774 0.345045 6 1 0 1.893296 0.149171 -1.281165 7 1 0 2.360631 -1.917688 -0.120861 8 1 0 1.449796 -1.321723 1.343631 9 6 0 -1.796956 -1.131771 -0.345045 10 1 0 -2.360634 -1.917684 0.120861 11 1 0 -1.449798 -1.321721 -1.343631 12 6 0 -1.539129 -0.000333 0.275148 13 6 0 -0.720640 1.129362 -0.296864 14 1 0 -1.893295 0.149174 1.281165 15 1 0 -1.195492 2.077554 -0.064706 16 1 0 -0.662250 1.045374 -1.376295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085565 0.000000 3 H 1.084267 1.752144 0.000000 4 C 1.507758 2.133354 2.142355 0.000000 5 C 2.504695 3.277211 2.662892 1.315775 0.000000 6 H 2.196831 2.452946 3.062800 1.076966 2.072356 7 H 3.485479 4.165803 3.729035 2.091628 1.073527 8 H 2.763187 3.640795 2.494883 2.091529 1.074139 9 C 3.444279 4.407087 3.708189 3.523421 3.659565 10 H 4.337017 5.348936 4.415162 4.363623 4.237151 11 H 3.661944 4.531672 4.178742 3.438227 3.664575 12 C 2.526508 3.440940 2.674341 3.127060 3.523421 13 C 1.558783 2.168265 2.172303 2.526508 3.444279 14 H 2.960115 3.839146 2.709805 3.771738 4.016851 15 H 2.168265 2.394487 2.567702 3.440940 4.407087 16 H 2.172303 2.567702 3.054677 2.674341 3.708189 6 7 8 9 10 6 H 0.000000 7 H 2.415909 0.000000 8 H 3.041345 1.824701 0.000000 9 C 4.016851 4.237152 3.664575 0.000000 10 H 4.932899 4.727449 4.045950 1.073527 0.000000 11 H 3.652904 4.045950 3.953356 1.074139 1.824701 12 C 3.771738 4.363623 3.438227 1.315775 2.091628 13 C 2.960115 4.337017 3.661944 2.504695 3.485479 14 H 4.572069 4.932899 3.652903 2.072356 2.415909 15 H 3.839146 5.348936 4.531672 3.277211 4.165803 16 H 2.709805 4.415162 4.178742 2.662892 3.729035 11 12 13 14 15 11 H 0.000000 12 C 2.091529 0.000000 13 C 2.763187 1.507758 0.000000 14 H 3.041345 1.076966 2.196831 0.000000 15 H 3.640795 2.133354 1.085565 2.452947 0.000000 16 H 2.494883 2.142355 1.084267 3.062800 1.752144 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): 5.0463487 2.6478105 1.9650209 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6441130633 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690487475 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.39D+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 6.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 3.76D-06. 24 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= 9.09D-15 1.51D-08. Inverted reduced A of dimension 315 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 -0.000022237 -0.000205343 0.000060810 2 1 -0.000008626 -0.000020533 0.000015966 3 1 -0.000005809 -0.000024540 -0.000005152 4 6 0.000186533 -0.000299729 0.000090152 5 6 0.000945767 0.000479862 0.000158220 6 1 -0.000058761 -0.000059723 0.000068921 7 1 0.000091895 0.000047924 0.000011037 8 1 0.000165662 0.000082080 -0.000063800 9 6 -0.000945766 0.000479862 -0.000158220 10 1 -0.000091895 0.000047924 -0.000011037 11 1 -0.000165661 0.000082080 0.000063799 12 6 -0.000186534 -0.000299727 -0.000090152 13 6 0.000022236 -0.000205342 -0.000060810 14 1 0.000058761 -0.000059723 -0.000068921 15 1 0.000008626 -0.000020533 -0.000015966 16 1 0.000005809 -0.000024540 0.000005152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945767 RMS 0.000240762 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 = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 9.74072 # 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 0.720135 1.124190 0.297521 2 1 0 1.194263 2.073356 0.067461 3 1 0 0.661309 1.038300 1.376816 4 6 0 1.541613 -0.002773 -0.275477 5 6 0 1.823393 -1.124471 0.351899 6 1 0 1.879043 0.141186 -1.288121 7 1 0 2.390060 -1.907709 -0.114819 8 1 0 1.494068 -1.308822 1.357674 9 6 0 -1.823394 -1.124468 -0.351899 10 1 0 -2.390063 -1.907705 0.114819 11 1 0 -1.494070 -1.308819 -1.357674 12 6 0 -1.541613 -0.002771 0.275477 13 6 0 -0.720133 1.124192 -0.297521 14 1 0 -1.879043 0.141189 1.288122 15 1 0 -1.194260 2.073358 -0.067461 16 1 0 -0.661308 1.038301 -1.376817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085652 0.000000 3 H 1.084304 1.752082 0.000000 4 C 1.507713 2.132738 2.142158 0.000000 5 C 2.505316 3.271514 2.660540 1.315753 0.000000 6 H 2.196276 2.457603 3.064243 1.077048 2.072354 7 H 3.485841 4.160773 3.727268 2.091519 1.073499 8 H 2.764497 3.632308 2.490549 2.091699 1.074254 9 C 3.456552 4.416809 3.720185 3.547860 3.714080 10 H 4.347310 5.357097 4.425207 4.386248 4.292187 11 H 3.682650 4.549424 4.199056 3.477395 3.736600 12 C 2.527060 3.440726 2.673881 3.132065 3.547860 13 C 1.558348 2.167727 2.172365 2.527060 3.456552 14 H 2.950137 3.829947 2.695564 3.763835 4.023237 15 H 2.167727 2.392331 2.569129 3.440726 4.416809 16 H 2.172365 2.569129 3.054801 2.673881 3.720185 6 7 8 9 10 6 H 0.000000 7 H 2.415729 0.000000 8 H 3.041539 1.824747 0.000000 9 C 4.023237 4.292187 3.736600 0.000000 10 H 4.938771 4.785636 4.121871 1.073499 0.000000 11 H 3.672226 4.121871 4.037583 1.074254 1.824747 12 C 3.763835 4.386248 3.477395 1.315753 2.091519 13 C 2.950137 4.347310 3.682650 2.505316 3.485841 14 H 4.556340 4.938771 3.672226 2.072354 2.415729 15 H 3.829947 5.357097 4.549424 3.271514 4.160773 16 H 2.695564 4.425207 4.199055 2.660540 3.727268 11 12 13 14 15 11 H 0.000000 12 C 2.091699 0.000000 13 C 2.764497 1.507713 0.000000 14 H 3.041539 1.077048 2.196276 0.000000 15 H 3.632308 2.132738 1.085652 2.457603 0.000000 16 H 2.490549 2.142158 1.084304 3.064243 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): 5.0833944 2.6050549 1.9492339 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3430185707 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690639474 A.U. after 10 cycles Convg = 0.2175D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 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= 5.63D-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. 22 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= 9.11D-15 1.46D-08. Inverted reduced A of dimension 313 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 -0.000004409 -0.000156925 0.000009548 2 1 -0.000003203 -0.000013307 0.000001802 3 1 0.000000503 -0.000013070 -0.000003078 4 6 0.000145184 -0.000354160 0.000080377 5 6 0.000748595 0.000484372 0.000166329 6 1 -0.000066827 -0.000077757 0.000100040 7 1 0.000075114 0.000033606 0.000013057 8 1 0.000152888 0.000097240 -0.000097551 9 6 -0.000748594 0.000484372 -0.000166330 10 1 -0.000075114 0.000033606 -0.000013058 11 1 -0.000152888 0.000097240 0.000097551 12 6 -0.000145184 -0.000354158 -0.000080377 13 6 0.000004409 -0.000156925 -0.000009547 14 1 0.000066827 -0.000077757 -0.000100039 15 1 0.000003203 -0.000013307 -0.000001802 16 1 -0.000000503 -0.000013070 0.000003078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748595 RMS 0.000211203 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 = 0.31398 NET REACTION COORDINATE UP TO THIS POINT = 10.05470 # 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 0.720133 1.119596 0.296910 2 1 0 1.193757 2.068996 0.066312 3 1 0 0.662638 1.033932 1.376345 4 6 0 1.542833 -0.006381 -0.276176 5 6 0 1.848944 -1.116654 0.360026 6 1 0 1.861759 0.129166 -1.296041 7 1 0 2.417196 -1.898697 -0.106713 8 1 0 1.539169 -1.292482 1.373633 9 6 0 -1.848946 -1.116652 -0.360026 10 1 0 -2.417199 -1.898693 0.106713 11 1 0 -1.539171 -1.292479 -1.373633 12 6 0 -1.542833 -0.006379 0.276176 13 6 0 -0.720131 1.119597 -0.296910 14 1 0 -1.861759 0.129169 1.296041 15 1 0 -1.193754 2.068998 -0.066313 16 1 0 -0.662636 1.033933 -1.376345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085752 0.000000 3 H 1.084354 1.752037 0.000000 4 C 1.507676 2.132216 2.141920 0.000000 5 C 2.505795 3.265564 2.658054 1.315737 0.000000 6 H 2.195849 2.462757 3.065639 1.077131 2.072388 7 H 3.486118 4.155638 3.725352 2.091431 1.073474 8 H 2.765550 3.623249 2.486064 2.091874 1.074372 9 C 3.468794 4.425851 3.734708 3.569859 3.767341 10 H 4.357647 5.364997 4.438203 4.405599 4.344620 11 H 3.703144 4.565289 4.221674 3.515283 3.809962 12 C 2.527700 3.440952 2.675205 3.134714 3.569859 13 C 1.557878 2.167086 2.172366 2.527700 3.468794 14 H 2.940301 3.822478 2.682838 3.752531 4.024613 15 H 2.167086 2.391192 2.568816 3.440952 4.425851 16 H 2.172366 2.568816 3.055103 2.675205 3.734708 6 7 8 9 10 6 H 0.000000 7 H 2.415624 0.000000 8 H 3.041761 1.824789 0.000000 9 C 4.024613 4.344620 3.809962 0.000000 10 H 4.938563 4.839103 4.198264 1.073474 0.000000 11 H 3.686926 4.198264 4.125972 1.074372 1.824789 12 C 3.752531 4.405599 3.515282 1.315737 2.091431 13 C 2.940301 4.357647 3.703144 2.505795 3.486118 14 H 4.536901 4.938563 3.686925 2.072388 2.415624 15 H 3.822478 5.364997 4.565288 3.265564 4.155638 16 H 2.682838 4.438203 4.221674 2.658054 3.725352 11 12 13 14 15 11 H 0.000000 12 C 2.091874 0.000000 13 C 2.765550 1.507676 0.000000 14 H 3.041761 1.077131 2.195849 0.000000 15 H 3.623249 2.132216 1.085752 2.462757 0.000000 16 H 2.486064 2.141920 1.084354 3.065639 1.752037 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): 5.1202203 2.5652057 1.9345899 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0657163488 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690769837 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D+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. 22 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= 9.04D-15 1.40D-08. Inverted reduced A of dimension 313 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 0.000007639 -0.000116729 -0.000025041 2 1 -0.000000961 -0.000010151 -0.000007329 3 1 0.000005191 -0.000004842 -0.000005043 4 6 0.000119789 -0.000396748 0.000074274 5 6 0.000591765 0.000488323 0.000168497 6 1 -0.000075053 -0.000093023 0.000138669 7 1 0.000061800 0.000022417 0.000015867 8 1 0.000144691 0.000110751 -0.000138900 9 6 -0.000591764 0.000488323 -0.000168497 10 1 -0.000061800 0.000022417 -0.000015867 11 1 -0.000144690 0.000110752 0.000138899 12 6 -0.000119790 -0.000396746 -0.000074274 13 6 -0.000007640 -0.000116729 0.000025041 14 1 0.000075052 -0.000093023 -0.000138669 15 1 0.000000961 -0.000010150 0.000007329 16 1 -0.000005191 -0.000004842 0.000005043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591765 RMS 0.000193589 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 = 0.31394 NET REACTION COORDINATE UP TO THIS POINT = 10.36864 # 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 0.720565 1.115585 0.295195 2 1 0 1.193932 2.064523 0.061669 3 1 0 0.665929 1.032110 1.375010 4 6 0 1.542848 -0.011055 -0.277112 5 6 0 1.873422 -1.108429 0.369121 6 1 0 1.841796 0.113471 -1.304488 7 1 0 2.441952 -1.890663 -0.096910 8 1 0 1.584606 -1.273072 1.390880 9 6 0 -1.873424 -1.108426 -0.369120 10 1 0 -2.441955 -1.890659 0.096911 11 1 0 -1.584608 -1.273070 -1.390880 12 6 0 -1.542848 -0.011052 0.277112 13 6 0 -0.720563 1.115586 -0.295195 14 1 0 -1.841796 0.113474 1.304488 15 1 0 -1.193928 2.064525 -0.061669 16 1 0 -0.665928 1.032111 -1.375010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085861 0.000000 3 H 1.084414 1.752007 0.000000 4 C 1.507648 2.131792 2.141655 0.000000 5 C 2.506149 3.259426 2.655515 1.315722 0.000000 6 H 2.195536 2.468343 3.066964 1.077209 2.072439 7 H 3.486323 4.150446 3.723360 2.091360 1.073453 8 H 2.766365 3.613720 2.481549 2.092039 1.074483 9 C 3.480851 4.434169 3.751293 3.589374 3.818882 10 H 4.367878 5.372558 4.453657 4.421703 4.394140 11 H 3.723217 4.579269 4.246047 3.551639 3.883643 12 C 2.528375 3.441568 2.678108 3.135073 3.589374 13 C 1.557373 2.166362 2.172306 2.528375 3.480851 14 H 2.930630 3.816652 2.671620 3.738018 4.021294 15 H 2.166362 2.391043 2.566904 3.441568 4.434169 16 H 2.172306 2.566904 3.055561 2.678108 3.751293 6 7 8 9 10 6 H 0.000000 7 H 2.415571 0.000000 8 H 3.041982 1.824823 0.000000 9 C 4.021294 4.394140 3.883643 0.000000 10 H 4.932645 4.887752 4.274221 1.073453 0.000000 11 H 3.697324 4.274221 4.216883 1.074483 1.824823 12 C 3.738018 4.421703 3.551639 1.315722 2.091360 13 C 2.930630 4.367878 3.723217 2.506149 3.486323 14 H 4.513935 4.932645 3.697324 2.072439 2.415571 15 H 3.816652 5.372558 4.579269 3.259426 4.150446 16 H 2.671620 4.453657 4.246047 2.655515 3.723360 11 12 13 14 15 11 H 0.000000 12 C 2.092039 0.000000 13 C 2.766365 1.507648 0.000000 14 H 3.041982 1.077209 2.195536 0.000000 15 H 3.613720 2.131792 1.085861 2.468343 0.000000 16 H 2.481549 2.141655 1.084414 3.066964 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): 5.1566684 2.5284112 1.9211228 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8139389869 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690884694 A.U. after 10 cycles Convg = 0.2633D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D+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. 21 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= 8.97D-15 1.31D-08. Inverted reduced A of dimension 312 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 0.000015511 -0.000084804 -0.000046072 2 1 -0.000001619 -0.000011035 -0.000012204 3 1 0.000008715 0.000000516 -0.000010650 4 6 0.000106684 -0.000424589 0.000070865 5 6 0.000472220 0.000488194 0.000166099 6 1 -0.000081552 -0.000103877 0.000178826 7 1 0.000051042 0.000014954 0.000019598 8 1 0.000138588 0.000120640 -0.000181413 9 6 -0.000472219 0.000488194 -0.000166100 10 1 -0.000051042 0.000014954 -0.000019598 11 1 -0.000138588 0.000120640 0.000181413 12 6 -0.000106685 -0.000424588 -0.000070866 13 6 -0.000015511 -0.000084804 0.000046072 14 1 0.000081552 -0.000103877 -0.000178826 15 1 0.000001619 -0.000011035 0.000012204 16 1 -0.000008715 0.000000516 0.000010649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488194 RMS 0.000184268 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 10.68276 # 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 0.721326 1.112077 0.292622 2 1 0 1.194652 2.059953 0.054225 3 1 0 0.670733 1.032414 1.372988 4 6 0 1.541845 -0.016613 -0.278127 5 6 0 1.896862 -1.099877 0.378832 6 1 0 1.819704 0.094719 -1.312979 7 1 0 2.464596 -1.883459 -0.085863 8 1 0 1.630053 -1.251127 1.408716 9 6 0 -1.896864 -1.099874 -0.378832 10 1 0 -2.464599 -1.883456 0.085863 11 1 0 -1.630055 -1.251124 -1.408716 12 6 0 -1.541845 -0.016610 0.278127 13 6 0 -0.721324 1.112078 -0.292622 14 1 0 -1.819703 0.094722 1.312979 15 1 0 -1.194649 2.059955 -0.054226 16 1 0 -0.670731 1.032415 -1.372988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085974 0.000000 3 H 1.084479 1.751988 0.000000 4 C 1.507629 2.131461 2.141372 0.000000 5 C 2.506403 3.253151 2.652999 1.315710 0.000000 6 H 2.195315 2.474284 3.068195 1.077274 2.072495 7 H 3.486471 4.145224 3.721359 2.091304 1.073436 8 H 2.766980 3.603813 2.477122 2.092186 1.074581 9 C 3.492634 4.441792 3.769360 3.606704 3.868645 10 H 4.377908 5.379739 4.470939 4.434995 4.440965 11 H 3.742762 4.591558 4.271539 3.586531 3.956937 12 C 2.529049 3.442479 2.682289 3.133459 3.606704 13 C 1.556840 2.165580 2.172194 2.529049 3.492634 14 H 2.921125 3.812208 2.661793 3.720755 4.014045 15 H 2.165580 2.391761 2.563674 3.442479 4.441792 16 H 2.172194 2.563674 3.056126 2.682289 3.769360 6 7 8 9 10 6 H 0.000000 7 H 2.415552 0.000000 8 H 3.042185 1.824849 0.000000 9 C 4.014045 4.440965 3.956937 0.000000 10 H 4.921908 4.932186 4.349248 1.073436 0.000000 11 H 3.704227 4.349248 4.308855 1.074581 1.824849 12 C 3.720756 4.434995 3.586531 1.315710 2.091304 13 C 2.921125 4.377908 3.742762 2.506403 3.486471 14 H 4.487866 4.921908 3.704227 2.072495 2.415552 15 H 3.812208 5.379739 4.591558 3.253151 4.145224 16 H 2.661793 4.470939 4.271539 2.652999 3.721359 11 12 13 14 15 11 H 0.000000 12 C 2.092186 0.000000 13 C 2.766980 1.507629 0.000000 14 H 3.042185 1.077274 2.195315 0.000000 15 H 3.603813 2.131461 1.085974 2.474284 0.000000 16 H 2.477122 2.141372 1.084479 3.068195 1.751988 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): 5.1929849 2.4944062 1.9086876 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5860259433 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690988474 A.U. after 10 cycles Convg = 0.2625D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D+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= 7.93D-10 3.95D-06. 22 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= 8.80D-15 1.32D-08. Inverted reduced A of dimension 313 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 0.000020468 -0.000060736 -0.000057324 2 1 -0.000003955 -0.000014428 -0.000014081 3 1 0.000011255 0.000003670 -0.000017912 4 6 0.000101751 -0.000439275 0.000069860 5 6 0.000383434 0.000483824 0.000159977 6 1 -0.000084992 -0.000109890 0.000215251 7 1 0.000042409 0.000010727 0.000023595 8 1 0.000132498 0.000126108 -0.000219650 9 6 -0.000383433 0.000483824 -0.000159978 10 1 -0.000042409 0.000010727 -0.000023595 11 1 -0.000132497 0.000126108 0.000219650 12 6 -0.000101751 -0.000439274 -0.000069860 13 6 -0.000020469 -0.000060736 0.000057324 14 1 0.000084992 -0.000109890 -0.000215250 15 1 0.000003955 -0.000014428 0.000014081 16 1 -0.000011255 0.000003670 0.000017911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483824 RMS 0.000179464 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 10.99693 # 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 0.722309 1.108946 0.289448 2 1 0 1.195761 2.055277 0.044731 3 1 0 0.676588 1.034340 1.370457 4 6 0 1.540061 -0.022861 -0.279073 5 6 0 1.919416 -1.091056 0.388845 6 1 0 1.796062 0.073579 -1.321085 7 1 0 2.485552 -1.876869 -0.073994 8 1 0 1.675326 -1.227187 1.426530 9 6 0 -1.919417 -1.091053 -0.388845 10 1 0 -2.485555 -1.876865 0.073994 11 1 0 -1.675327 -1.227185 -1.426530 12 6 0 -1.540061 -0.022858 0.279073 13 6 0 -0.722307 1.108947 -0.289448 14 1 0 -1.796062 0.073582 1.321085 15 1 0 -1.195757 2.055279 -0.044731 16 1 0 -0.676586 1.034341 -1.370457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086088 0.000000 3 H 1.084544 1.751971 0.000000 4 C 1.507621 2.131208 2.141077 0.000000 5 C 2.506582 3.246768 2.650565 1.315700 0.000000 6 H 2.195165 2.480512 3.069313 1.077323 2.072547 7 H 3.486576 4.139980 3.719399 2.091258 1.073421 8 H 2.767438 3.593595 2.472879 2.092315 1.074664 9 C 3.504111 4.448788 3.788362 3.622302 3.916815 10 H 4.387696 5.386528 4.489441 4.446074 4.485576 11 H 3.761748 4.602424 4.297573 3.620190 4.029429 12 C 2.529704 3.443585 2.687437 3.130284 3.622302 13 C 1.556289 2.164763 2.172040 2.529704 3.504111 14 H 2.911777 3.808832 2.653204 3.701287 4.003777 15 H 2.164763 2.393191 2.559443 3.443585 4.448788 16 H 2.172040 2.559443 3.056745 2.687437 3.788362 6 7 8 9 10 6 H 0.000000 7 H 2.415549 0.000000 8 H 3.042361 1.824863 0.000000 9 C 4.003777 4.485576 4.029429 0.000000 10 H 4.907415 4.973309 4.423162 1.073421 0.000000 11 H 3.708592 4.423162 4.400776 1.074664 1.824863 12 C 3.701287 4.446074 3.620190 1.315700 2.091258 13 C 2.911777 4.387696 3.761748 2.506582 3.486576 14 H 4.459195 4.907415 3.708592 2.072547 2.415549 15 H 3.808832 5.386528 4.602424 3.246768 4.139980 16 H 2.653204 4.489441 4.297573 2.650565 3.719399 11 12 13 14 15 11 H 0.000000 12 C 2.092315 0.000000 13 C 2.767438 1.507621 0.000000 14 H 3.042361 1.077323 2.195165 0.000000 15 H 3.593595 2.131208 1.086088 2.480512 0.000000 16 H 2.472879 2.141077 1.084544 3.069313 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): 5.2296292 2.4627374 1.8970609 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3785929747 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691083940 A.U. after 10 cycles Convg = 0.2509D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D+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= 7.81D-10 3.81D-06. 22 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= 8.73D-15 1.35D-08. Inverted reduced A of dimension 313 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 0.000023356 -0.000043469 -0.000062209 2 1 -0.000006726 -0.000018572 -0.000014163 3 1 0.000012894 0.000005308 -0.000024860 4 6 0.000101541 -0.000443927 0.000070849 5 6 0.000317722 0.000476144 0.000150939 6 1 -0.000084988 -0.000111542 0.000244981 7 1 0.000035679 0.000008701 0.000027129 8 1 0.000125259 0.000127357 -0.000250643 9 6 -0.000317722 0.000476144 -0.000150940 10 1 -0.000035679 0.000008701 -0.000027129 11 1 -0.000125259 0.000127357 0.000250643 12 6 -0.000101541 -0.000443926 -0.000070849 13 6 -0.000023356 -0.000043469 0.000062209 14 1 0.000084988 -0.000111542 -0.000244980 15 1 0.000006726 -0.000018572 0.000014163 16 1 -0.000012894 0.000005308 0.000024860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476144 RMS 0.000176428 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 11.31109 # 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 0.723425 1.106068 0.285884 2 1 0 1.197118 2.050475 0.033817 3 1 0 0.683117 1.037435 1.367566 4 6 0 1.537712 -0.029635 -0.279838 5 6 0 1.941287 -1.081993 0.398929 6 1 0 1.771349 0.050610 -1.328492 7 1 0 2.505270 -1.870673 -0.061626 8 1 0 1.720377 -1.201685 1.443878 9 6 0 -1.941289 -1.081990 -0.398929 10 1 0 -2.505273 -1.870669 0.061626 11 1 0 -1.720379 -1.201682 -1.443878 12 6 0 -1.537713 -0.029633 0.279838 13 6 0 -0.723424 1.106069 -0.285884 14 1 0 -1.771349 0.050613 1.328492 15 1 0 -1.197115 2.050476 -0.033817 16 1 0 -0.683116 1.037436 -1.367566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086198 0.000000 3 H 1.084606 1.751951 0.000000 4 C 1.507623 2.131019 2.140774 0.000000 5 C 2.506707 3.240286 2.648250 1.315696 0.000000 6 H 2.195073 2.486983 3.070310 1.077358 2.072596 7 H 3.486649 4.134703 3.717515 2.091221 1.073407 8 H 2.767776 3.583101 2.468884 2.092430 1.074731 9 C 3.515291 4.455245 3.807884 3.636631 3.963708 10 H 4.397243 5.392943 4.508700 4.455528 4.528541 11 H 3.780207 4.612146 4.323732 3.652922 4.100983 12 C 2.530336 3.444804 2.693301 3.125936 3.636631 13 C 1.555729 2.163930 2.171858 2.530336 3.515291 14 H 2.902571 3.806236 2.645704 3.680089 3.991310 15 H 2.163930 2.395188 2.554486 3.444804 4.455245 16 H 2.171858 2.554486 3.057375 2.693301 3.807884 6 7 8 9 10 6 H 0.000000 7 H 2.415558 0.000000 8 H 3.042512 1.824868 0.000000 9 C 3.991310 4.528541 4.100983 0.000000 10 H 4.890116 5.012058 4.496029 1.073407 0.000000 11 H 3.711295 4.496029 4.491986 1.074731 1.824868 12 C 3.680089 4.455528 3.652922 1.315696 2.091221 13 C 2.902571 4.397243 3.780207 2.506707 3.486649 14 H 4.428349 4.890116 3.711295 2.072596 2.415558 15 H 3.806236 5.392943 4.612146 3.240286 4.134703 16 H 2.645704 4.508700 4.323732 2.648250 3.717515 11 12 13 14 15 11 H 0.000000 12 C 2.092430 0.000000 13 C 2.767776 1.507623 0.000000 14 H 3.042512 1.077358 2.195073 0.000000 15 H 3.583101 2.131019 1.086198 2.486983 0.000000 16 H 2.468884 2.140774 1.084606 3.070310 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): 5.2671311 2.4329097 1.8860077 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1876663229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691172745 A.U. after 10 cycles Convg = 0.2404D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.28D+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. 22 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= 8.48D-15 1.42D-08. Inverted reduced A of dimension 313 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 -0.000031427 -0.000063178 2 1 -0.000009219 -0.000022381 -0.000013280 3 1 0.000013757 0.000005977 -0.000030509 4 6 0.000104226 -0.000442391 0.000073538 5 6 0.000267370 0.000466863 0.000139490 6 1 -0.000082000 -0.000109920 0.000268200 7 1 0.000030542 0.000007926 0.000029821 8 1 0.000116646 0.000125353 -0.000274743 9 6 -0.000267369 0.000466863 -0.000139491 10 1 -0.000030542 0.000007926 -0.000029821 11 1 -0.000116646 0.000125354 0.000274743 12 6 -0.000104227 -0.000442390 -0.000073538 13 6 -0.000024764 -0.000031427 0.000063178 14 1 0.000082000 -0.000109920 -0.000268200 15 1 0.000009219 -0.000022381 0.000013280 16 1 -0.000013757 0.000005977 0.000030509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466863 RMS 0.000173904 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 = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 11.62522 # 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 0.724614 1.103340 0.282085 2 1 0 1.198622 2.045522 0.021954 3 1 0 0.690046 1.041347 1.364424 4 6 0 1.534973 -0.036818 -0.280343 5 6 0 1.962665 -1.072697 0.408929 6 1 0 1.745920 0.026225 -1.334987 7 1 0 2.524129 -1.864691 -0.048976 8 1 0 1.765220 -1.174924 1.460466 9 6 0 -1.962667 -1.072694 -0.408929 10 1 0 -2.524132 -1.864687 0.048976 11 1 0 -1.765221 -1.174921 -1.460466 12 6 0 -1.534973 -0.036816 0.280343 13 6 0 -0.724613 1.103341 -0.282085 14 1 0 -1.745920 0.026227 1.334987 15 1 0 -1.198618 2.045524 -0.021954 16 1 0 -0.690045 1.041348 -1.364424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086304 0.000000 3 H 1.084664 1.751925 0.000000 4 C 1.507636 2.130881 2.140467 0.000000 5 C 2.506790 3.233698 2.646075 1.315698 0.000000 6 H 2.195032 2.493669 3.071183 1.077380 2.072643 7 H 3.486698 4.129378 3.715726 2.091191 1.073393 8 H 2.768019 3.572341 2.465173 2.092538 1.074786 9 C 3.526203 4.461242 3.827642 3.650077 4.009629 10 H 4.406572 5.399015 4.528397 4.463843 4.570357 11 H 3.798189 4.620951 4.349734 3.685004 4.171598 12 C 2.530947 3.446075 2.699700 3.120727 3.650077 13 C 1.555168 2.163094 2.171657 2.530947 3.526203 14 H 2.893496 3.804199 2.639179 3.657530 3.977289 15 H 2.163094 2.397642 2.549013 3.446075 4.461242 16 H 2.171657 2.549013 3.057984 2.699700 3.827642 6 7 8 9 10 6 H 0.000000 7 H 2.415573 0.000000 8 H 3.042645 1.824867 0.000000 9 C 3.977289 4.570357 4.171598 0.000000 10 H 4.870754 5.049212 4.567999 1.073393 0.000000 11 H 3.713033 4.567999 4.582124 1.074786 1.824867 12 C 3.657530 4.463843 3.685004 1.315698 2.091191 13 C 2.893496 4.406572 3.798189 2.506790 3.486698 14 H 4.395647 4.870754 3.713033 2.072643 2.415573 15 H 3.804199 5.399015 4.620951 3.233698 4.129378 16 H 2.639179 4.528397 4.349734 2.646075 3.715726 11 12 13 14 15 11 H 0.000000 12 C 2.092538 0.000000 13 C 2.768019 1.507636 0.000000 14 H 3.042645 1.077380 2.195032 0.000000 15 H 3.572341 2.130881 1.086304 2.493669 0.000000 16 H 2.465173 2.140467 1.084664 3.071183 1.751925 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): 5.3059739 2.4045027 1.8753307 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0097356571 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691255747 A.U. after 10 cycles Convg = 0.2369D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D+01 2.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 7.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-10 3.88D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-15 1.48D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025108 -0.000023006 -0.000061687 2 1 -0.000011211 -0.000025459 -0.000011875 3 1 0.000013997 0.000006035 -0.000034697 4 6 0.000108886 -0.000437103 0.000077468 5 6 0.000226072 0.000456725 0.000125983 6 1 -0.000076695 -0.000105957 0.000286186 7 1 0.000026583 0.000007774 0.000031619 8 1 0.000106761 0.000120990 -0.000293393 9 6 -0.000226072 0.000456725 -0.000125984 10 1 -0.000026583 0.000007774 -0.000031619 11 1 -0.000106761 0.000120990 0.000293394 12 6 -0.000108886 -0.000437103 -0.000077468 13 6 -0.000025108 -0.000023006 0.000061687 14 1 0.000076695 -0.000105957 -0.000286186 15 1 0.000011210 -0.000025459 0.000011875 16 1 -0.000013997 0.000006035 0.000034697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456725 RMS 0.000171355 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 = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 11.93932 # 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 0.725833 1.100685 0.278158 2 1 0 1.200199 2.040399 0.009475 3 1 0 0.697184 1.045824 1.361109 4 6 0 1.531971 -0.044324 -0.280532 5 6 0 1.983694 -1.063170 0.418745 6 1 0 1.720035 0.000715 -1.340428 7 1 0 2.542416 -1.858790 -0.036188 8 1 0 1.809872 -1.147116 1.476102 9 6 0 -1.983696 -1.063167 -0.418745 10 1 0 -2.542419 -1.858785 0.036188 11 1 0 -1.809874 -1.147113 -1.476102 12 6 0 -1.531971 -0.044322 0.280533 13 6 0 -0.725831 1.100686 -0.278158 14 1 0 -1.720035 0.000718 1.340428 15 1 0 -1.200196 2.040401 -0.009475 16 1 0 -0.697183 1.045825 -1.361109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086406 0.000000 3 H 1.084717 1.751889 0.000000 4 C 1.507660 2.130786 2.140158 0.000000 5 C 2.506840 3.226997 2.644052 1.315708 0.000000 6 H 2.195038 2.500556 3.071933 1.077393 2.072693 7 H 3.486729 4.123991 3.714041 2.091169 1.073380 8 H 2.768180 3.561313 2.461765 2.092640 1.074833 9 C 3.536873 4.466842 3.847446 3.662930 4.054821 10 H 4.415709 5.404771 4.548319 4.471379 4.611405 11 H 3.815735 4.629008 4.375395 3.716646 4.241303 12 C 2.531545 3.447359 2.706510 3.114889 3.662930 13 C 1.554611 2.162264 2.171446 2.531545 3.536873 14 H 2.884547 3.802565 2.633557 3.633880 3.962192 15 H 2.162264 2.400470 2.543174 3.447359 4.466842 16 H 2.171446 2.543174 3.058550 2.706510 3.847446 6 7 8 9 10 6 H 0.000000 7 H 2.415597 0.000000 8 H 3.042766 1.824862 0.000000 9 C 3.962192 4.611405 4.241303 0.000000 10 H 4.849879 5.085350 4.639210 1.073380 0.000000 11 H 3.714320 4.639210 4.670982 1.074833 1.824862 12 C 3.633880 4.471379 3.716646 1.315708 2.091169 13 C 2.884547 4.415709 3.815735 2.506840 3.486729 14 H 4.361315 4.849879 3.714320 2.072693 2.415597 15 H 3.802565 5.404771 4.629008 3.226997 4.123991 16 H 2.633557 4.548319 4.375395 2.644052 3.714041 11 12 13 14 15 11 H 0.000000 12 C 2.092640 0.000000 13 C 2.768180 1.507660 0.000000 14 H 3.042766 1.077393 2.195038 0.000000 15 H 3.561313 2.130786 1.086406 2.500556 0.000000 16 H 2.461765 2.140158 1.084717 3.071933 1.751889 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): 5.3465526 2.3772016 1.8648821 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8420743517 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691333212 A.U. after 10 cycles Convg = 0.2416D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-05 9.97D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 7.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.85D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.92D-15 1.53D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024655 -0.000016885 -0.000058474 2 1 -0.000012714 -0.000027762 -0.000010136 3 1 0.000013752 0.000005684 -0.000037609 4 6 0.000115090 -0.000429110 0.000082103 5 6 0.000189137 0.000445579 0.000110581 6 1 -0.000069613 -0.000100239 0.000300202 7 1 0.000023386 0.000007890 0.000032600 8 1 0.000095715 0.000114843 -0.000307996 9 6 -0.000189137 0.000445579 -0.000110582 10 1 -0.000023386 0.000007890 -0.000032600 11 1 -0.000095714 0.000114843 0.000307996 12 6 -0.000115090 -0.000429109 -0.000082102 13 6 -0.000024655 -0.000016885 0.000058474 14 1 0.000069613 -0.000100239 -0.000300202 15 1 0.000012714 -0.000027762 0.000010136 16 1 -0.000013752 0.000005684 0.000037609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445579 RMS 0.000168516 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 = 0.31458 NET REACTION COORDINATE UP TO THIS POINT = 12.25390 # 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 0.727054 1.098040 0.274173 2 1 0 1.201804 2.035083 -0.003406 3 1 0 0.704410 1.050691 1.357669 4 6 0 1.528798 -0.052106 -0.280372 5 6 0 2.004515 -1.053395 0.428326 6 1 0 1.693848 -0.025748 -1.344726 7 1 0 2.560373 -1.852860 -0.023333 8 1 0 1.854418 -1.118366 1.490683 9 6 0 -2.004517 -1.053392 -0.428326 10 1 0 -2.560376 -1.852856 0.023333 11 1 0 -1.854420 -1.118363 -1.490683 12 6 0 -1.528798 -0.052104 0.280372 13 6 0 -0.727052 1.098041 -0.274173 14 1 0 -1.693848 -0.025745 1.344726 15 1 0 -1.201800 2.035085 0.003405 16 1 0 -0.704409 1.050692 -1.357669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086502 0.000000 3 H 1.084767 1.751843 0.000000 4 C 1.507697 2.130727 2.139850 0.000000 5 C 2.506860 3.220161 2.642183 1.315728 0.000000 6 H 2.195091 2.507643 3.072563 1.077397 2.072748 7 H 3.486744 4.118521 3.712462 2.091155 1.073368 8 H 2.768267 3.549992 2.458662 2.092743 1.074873 9 C 3.547343 4.472106 3.867199 3.675429 4.099535 10 H 4.424693 5.410248 4.568355 4.478424 4.652030 11 H 3.832906 4.636455 4.400627 3.748055 4.310243 12 C 2.532141 3.448633 2.713659 3.108589 3.675429 13 C 1.554062 2.161446 2.171229 2.532141 3.547343 14 H 2.875716 3.801220 2.628788 3.609305 3.946358 15 H 2.161446 2.403614 2.537066 3.448633 4.472106 16 H 2.171229 2.537066 3.059058 2.713659 3.867199 6 7 8 9 10 6 H 0.000000 7 H 2.415633 0.000000 8 H 3.042883 1.824856 0.000000 9 C 3.946358 4.652030 4.310243 0.000000 10 H 4.827870 5.120962 4.709883 1.073368 0.000000 11 H 3.715550 4.709883 4.758573 1.074873 1.824856 12 C 3.609305 4.478424 3.748055 1.315728 2.091155 13 C 2.875716 4.424693 3.832906 2.506860 3.486744 14 H 4.325464 4.827870 3.715550 2.072748 2.415633 15 H 3.801220 5.410248 4.636455 3.220161 4.118521 16 H 2.628788 4.568355 4.400627 2.642183 3.712462 11 12 13 14 15 11 H 0.000000 12 C 2.092743 0.000000 13 C 2.768267 1.507697 0.000000 14 H 3.042883 1.077397 2.195091 0.000000 15 H 3.549992 2.130727 1.086502 2.507643 0.000000 16 H 2.458662 2.139850 1.084767 3.072563 1.751843 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): 5.3892557 2.3507322 1.8545358 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6822686709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691405050 A.U. after 10 cycles Convg = 0.2491D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.21D+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 1.88D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-05 9.72D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 7.63D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 4.01D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-15 1.55D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023571 -0.000011996 -0.000053798 2 1 -0.000013861 -0.000029420 -0.000008090 3 1 0.000013119 0.000005025 -0.000039590 4 6 0.000123278 -0.000419609 0.000087253 5 6 0.000152529 0.000433754 0.000093016 6 1 -0.000061160 -0.000093249 0.000312177 7 1 0.000020592 0.000008076 0.000032891 8 1 0.000083593 0.000107419 -0.000320666 9 6 -0.000152528 0.000433755 -0.000093016 10 1 -0.000020592 0.000008076 -0.000032890 11 1 -0.000083592 0.000107419 0.000320666 12 6 -0.000123279 -0.000419609 -0.000087253 13 6 -0.000023571 -0.000011996 0.000053798 14 1 0.000061160 -0.000093249 -0.000312177 15 1 0.000013861 -0.000029420 0.000008090 16 1 -0.000013119 0.000005025 0.000039590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433755 RMS 0.000165610 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 12.56815 # 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 0.728255 1.095367 0.270197 2 1 0 1.203396 2.029575 -0.016476 3 1 0 0.711606 1.055793 1.354158 4 6 0 1.525542 -0.060097 -0.279836 5 6 0 2.025156 -1.043398 0.437598 6 1 0 1.667588 -0.052933 -1.347799 7 1 0 2.578119 -1.846841 -0.010514 8 1 0 1.898742 -1.088861 1.504076 9 6 0 -2.025157 -1.043395 -0.437598 10 1 0 -2.578122 -1.846837 0.010514 11 1 0 -1.898744 -1.088858 -1.504076 12 6 0 -1.525542 -0.060095 0.279836 13 6 0 -0.728253 1.095369 -0.270197 14 1 0 -1.667588 -0.052930 1.347799 15 1 0 -1.203393 2.029577 0.016476 16 1 0 -0.711604 1.055794 -1.354158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086593 0.000000 3 H 1.084811 1.751784 0.000000 4 C 1.507747 2.130697 2.139542 0.000000 5 C 2.506849 3.213197 2.640473 1.315753 0.000000 6 H 2.195188 2.514903 3.073068 1.077392 2.072805 7 H 3.486744 4.112967 3.710995 2.091149 1.073356 8 H 2.768276 3.538393 2.455872 2.092839 1.074906 9 C 3.557605 4.477058 3.886754 3.687713 4.143791 10 H 4.433523 5.415457 4.588349 4.485175 4.692342 11 H 3.849676 4.643367 4.425263 3.779265 4.378259 12 C 2.532743 3.449873 2.721067 3.101990 3.687713 13 C 1.553525 2.160644 2.171011 2.532743 3.557605 14 H 2.867032 3.800082 2.624856 3.584037 3.930120 15 H 2.160644 2.407014 2.530784 3.449873 4.477058 16 H 2.171011 2.530784 3.059494 2.721067 3.886754 6 7 8 9 10 6 H 0.000000 7 H 2.415678 0.000000 8 H 3.042987 1.824848 0.000000 9 C 3.930120 4.692342 4.378259 0.000000 10 H 4.805117 5.156283 4.779912 1.073356 0.000000 11 H 3.717026 4.779912 4.844572 1.074906 1.824848 12 C 3.584037 4.485175 3.779265 1.315753 2.091149 13 C 2.867032 4.433523 3.849676 2.506849 3.486744 14 H 4.288315 4.805117 3.717026 2.072805 2.415678 15 H 3.800082 5.415457 4.643367 3.213197 4.112967 16 H 2.624856 4.588349 4.425263 2.640473 3.710995 11 12 13 14 15 11 H 0.000000 12 C 2.092839 0.000000 13 C 2.768276 1.507747 0.000000 14 H 3.042987 1.077392 2.195188 0.000000 15 H 3.538393 2.130697 1.086593 2.514903 0.000000 16 H 2.455872 2.139542 1.084811 3.073068 1.751784 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): 5.4342595 2.3249894 1.8442366 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5292467705 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691470501 A.U. after 10 cycles Convg = 0.2500D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D+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= 4.34D-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= 6.84D-10 4.05D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D-15 1.57D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021886 -0.000007913 -0.000047754 2 1 -0.000014588 -0.000030289 -0.000005807 3 1 0.000012116 0.000004117 -0.000040505 4 6 0.000132033 -0.000405886 0.000091757 5 6 0.000115204 0.000418137 0.000073662 6 1 -0.000051348 -0.000084670 0.000319934 7 1 0.000017963 0.000008207 0.000032390 8 1 0.000070211 0.000098298 -0.000329134 9 6 -0.000115204 0.000418137 -0.000073662 10 1 -0.000017963 0.000008207 -0.000032390 11 1 -0.000070211 0.000098298 0.000329134 12 6 -0.000132033 -0.000405886 -0.000091756 13 6 -0.000021886 -0.000007913 0.000047754 14 1 0.000051348 -0.000084670 -0.000319934 15 1 0.000014588 -0.000030289 0.000005807 16 1 -0.000012116 0.000004117 0.000040505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418137 RMS 0.000161561 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 12.88236 # 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 0.729419 1.092624 0.266277 2 1 0 1.204949 2.023862 -0.029586 3 1 0 0.718690 1.061009 1.350614 4 6 0 1.522273 -0.068261 -0.278906 5 6 0 2.045707 -1.033169 0.446535 6 1 0 1.641385 -0.080712 -1.349609 7 1 0 2.595818 -1.840656 0.002225 8 1 0 1.942878 -1.058683 1.516235 9 6 0 -2.045708 -1.033166 -0.446534 10 1 0 -2.595820 -1.840652 -0.002225 11 1 0 -1.942880 -1.058680 -1.516235 12 6 0 -1.522273 -0.068259 0.278906 13 6 0 -0.729417 1.092625 -0.266277 14 1 0 -1.641385 -0.080709 1.349609 15 1 0 -1.204946 2.023864 0.029586 16 1 0 -0.718688 1.061010 -1.350614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086678 0.000000 3 H 1.084851 1.751710 0.000000 4 C 1.507812 2.130689 2.139236 0.000000 5 C 2.506811 3.206089 2.638923 1.315786 0.000000 6 H 2.195332 2.522334 3.073450 1.077380 2.072868 7 H 3.486732 4.107314 3.709639 2.091152 1.073344 8 H 2.768212 3.526498 2.453398 2.092934 1.074934 9 C 3.567690 4.481746 3.906047 3.699950 4.187750 10 H 4.442231 5.420431 4.608230 4.491839 4.732567 11 H 3.866088 4.649841 4.449253 3.810406 4.445440 12 C 2.533362 3.451070 2.728684 3.095224 3.699950 13 C 1.553002 2.159861 2.170795 2.533362 3.567690 14 H 2.858501 3.799081 2.621731 3.558222 3.913741 15 H 2.159861 2.410622 2.524397 3.451070 4.481746 16 H 2.170795 2.524397 3.059851 2.728684 3.906047 6 7 8 9 10 6 H 0.000000 7 H 2.415740 0.000000 8 H 3.043088 1.824839 0.000000 9 C 3.913741 4.732567 4.445440 0.000000 10 H 4.781919 5.191640 4.849431 1.073344 0.000000 11 H 3.719024 4.849431 4.928995 1.074934 1.824839 12 C 3.558222 4.491839 3.810406 1.315786 2.091152 13 C 2.858501 4.442231 3.866088 2.506811 3.486732 14 H 4.249983 4.781918 3.719024 2.072868 2.415740 15 H 3.799081 5.420431 4.649841 3.206089 4.107314 16 H 2.621731 4.608230 4.449253 2.638923 3.709639 11 12 13 14 15 11 H 0.000000 12 C 2.092934 0.000000 13 C 2.768212 1.507812 0.000000 14 H 3.043088 1.077380 2.195332 0.000000 15 H 3.526498 2.130689 1.086678 2.522334 0.000000 16 H 2.453398 2.139236 1.084851 3.073450 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): 5.4818528 2.2997954 1.8339025 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3811975361 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691528713 A.U. after 10 cycles Convg = 0.2468D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-05 9.26D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.02D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-15 1.57D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019675 -0.000003967 -0.000040329 2 1 -0.000015017 -0.000030485 -0.000003249 3 1 0.000010793 0.000002993 -0.000040625 4 6 0.000142525 -0.000389720 0.000095820 5 6 0.000074161 0.000399981 0.000051938 6 1 -0.000040410 -0.000074929 0.000325676 7 1 0.000015294 0.000008177 0.000031165 8 1 0.000055630 0.000087950 -0.000335841 9 6 -0.000074161 0.000399981 -0.000051938 10 1 -0.000015294 0.000008177 -0.000031165 11 1 -0.000055630 0.000087950 0.000335841 12 6 -0.000142526 -0.000389720 -0.000095820 13 6 -0.000019675 -0.000003967 0.000040329 14 1 0.000040410 -0.000074929 -0.000325676 15 1 0.000015017 -0.000030485 0.000003249 16 1 -0.000010793 0.000002993 0.000040625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399981 RMS 0.000157153 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 13.19653 # 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 0.730530 1.089764 0.262466 2 1 0 1.206436 2.017939 -0.042568 3 1 0 0.725567 1.066201 1.347086 4 6 0 1.519075 -0.076554 -0.277566 5 6 0 2.066244 -1.022708 0.455098 6 1 0 1.615418 -0.108921 -1.350121 7 1 0 2.613630 -1.834231 0.014820 8 1 0 1.986809 -1.027946 1.527104 9 6 0 -2.066246 -1.022705 -0.455098 10 1 0 -2.613633 -1.834226 -0.014820 11 1 0 -1.986811 -1.027943 -1.527104 12 6 0 -1.519075 -0.076551 0.277566 13 6 0 -0.730528 1.089765 -0.262466 14 1 0 -1.615419 -0.108918 1.350121 15 1 0 -1.206433 2.017941 0.042568 16 1 0 -0.725565 1.066202 -1.347086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086758 0.000000 3 H 1.084887 1.751621 0.000000 4 C 1.507891 2.130697 2.138934 0.000000 5 C 2.506746 3.198824 2.637537 1.315826 0.000000 6 H 2.195521 2.529920 3.073707 1.077360 2.072937 7 H 3.486709 4.101549 3.708399 2.091165 1.073334 8 H 2.768076 3.514295 2.451243 2.093026 1.074958 9 C 3.577621 4.486217 3.924998 3.712309 4.231539 10 H 4.450846 5.425208 4.627907 4.498636 4.772906 11 H 3.882162 4.655972 4.472516 3.841578 4.511807 12 C 2.534016 3.452215 2.736452 3.088450 3.712309 13 C 1.552496 2.159096 2.170582 2.534016 3.577621 14 H 2.850141 3.798153 2.619375 3.532062 3.897527 15 H 2.159096 2.414371 2.517975 3.452215 4.486217 16 H 2.170582 2.517975 3.060122 2.736452 3.924998 6 7 8 9 10 6 H 0.000000 7 H 2.415820 0.000000 8 H 3.043183 1.824829 0.000000 9 C 3.897527 4.772906 4.511807 0.000000 10 H 4.758633 5.227347 4.918504 1.073334 0.000000 11 H 3.721825 4.918504 5.011770 1.074958 1.824829 12 C 3.532062 4.498636 3.841578 1.315826 2.091165 13 C 2.850141 4.450846 3.882162 2.506746 3.486709 14 H 4.210655 4.758633 3.721825 2.072937 2.415820 15 H 3.798153 5.425208 4.655972 3.198824 4.101549 16 H 2.619375 4.627907 4.472516 2.637537 3.708399 11 12 13 14 15 11 H 0.000000 12 C 2.093026 0.000000 13 C 2.768076 1.507891 0.000000 14 H 3.043183 1.077360 2.195521 0.000000 15 H 3.514295 2.130697 1.086758 2.529920 0.000000 16 H 2.451243 2.138934 1.084887 3.073707 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): 5.5323194 2.2749937 1.8234595 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2365273970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691578516 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D+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= 5.48D-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= 6.33D-10 3.96D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-15 1.57D-08. Inverted reduced A of dimension 313 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 0.000016940 0.000000140 -0.000031483 2 1 -0.000015086 -0.000029856 -0.000000467 3 1 0.000009147 0.000001704 -0.000039806 4 6 0.000154358 -0.000370149 0.000099037 5 6 0.000028162 0.000378005 0.000027722 6 1 -0.000028408 -0.000064006 0.000328301 7 1 0.000012435 0.000007868 0.000029070 8 1 0.000039792 0.000076295 -0.000339697 9 6 -0.000028162 0.000378005 -0.000027722 10 1 -0.000012435 0.000007868 -0.000029069 11 1 -0.000039791 0.000076295 0.000339698 12 6 -0.000154359 -0.000370149 -0.000099037 13 6 -0.000016940 0.000000140 0.000031484 14 1 0.000028408 -0.000064006 -0.000328301 15 1 0.000015086 -0.000029856 0.000000467 16 1 -0.000009147 0.000001704 0.000039806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378005 RMS 0.000152166 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 13.51076 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731566 1.086733 0.258832 2 1 0 1.207827 2.011802 -0.055214 3 1 0 0.732121 1.071208 1.343638 4 6 0 1.516047 -0.084923 -0.275803 5 6 0 2.086865 -1.012008 0.463251 6 1 0 1.589897 -0.137377 -1.349320 7 1 0 2.631755 -1.827466 0.027192 8 1 0 2.030529 -0.996775 1.536642 9 6 0 -2.086866 -1.012005 -0.463251 10 1 0 -2.631758 -1.827462 -0.027192 11 1 0 -2.030531 -0.996772 -1.536642 12 6 0 -1.516047 -0.084921 0.275803 13 6 0 -0.731564 1.086734 -0.258832 14 1 0 -1.589897 -0.137375 1.349320 15 1 0 -1.207824 2.011804 0.055214 16 1 0 -0.732119 1.071209 -1.343638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086831 0.000000 3 H 1.084918 1.751514 0.000000 4 C 1.507986 2.130707 2.138637 0.000000 5 C 2.506658 3.191385 2.636324 1.315873 0.000000 6 H 2.195752 2.537648 3.073838 1.077331 2.073010 7 H 3.486679 4.095649 3.707283 2.091188 1.073323 8 H 2.767871 3.501768 2.449422 2.093113 1.074976 9 C 3.587432 4.490536 3.943516 3.724997 4.275329 10 H 4.459404 5.429838 4.647273 4.505833 4.813616 11 H 3.897935 4.661878 4.494975 3.872905 4.577417 12 C 2.534724 3.453304 2.744297 3.081860 3.724997 13 C 1.552007 2.158345 2.170375 2.534724 3.587432 14 H 2.841970 3.797227 2.617723 3.505804 3.881840 15 H 2.158345 2.418174 2.511602 3.453304 4.490536 16 H 2.170375 2.511602 3.060304 2.744297 3.943516 6 7 8 9 10 6 H 0.000000 7 H 2.415917 0.000000 8 H 3.043270 1.824817 0.000000 9 C 3.881840 4.813616 4.577417 0.000000 10 H 4.735691 5.263794 4.987237 1.073323 0.000000 11 H 3.725741 4.987237 5.092865 1.074976 1.824817 12 C 3.505804 4.505833 3.872905 1.315873 2.091188 13 C 2.841970 4.459404 3.897935 2.506658 3.486679 14 H 4.170580 4.735691 3.725741 2.073010 2.415917 15 H 3.797227 5.429838 4.661878 3.191385 4.095649 16 H 2.617723 4.647273 4.494975 2.636324 3.707283 11 12 13 14 15 11 H 0.000000 12 C 2.093113 0.000000 13 C 2.767871 1.507986 0.000000 14 H 3.043270 1.077331 2.195752 0.000000 15 H 3.501768 2.130707 1.086831 2.537648 0.000000 16 H 2.449422 2.138637 1.084918 3.073838 1.751514 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): 5.5860114 2.2503956 1.8128188 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0932490128 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691618553 A.U. after 10 cycles Convg = 0.2640D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D+01 2.09D+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= 3.87D-01 1.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-03 1.79D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 8.85D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 7.26D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-10 3.88D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.21D-15 1.55D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.95 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 0.000013752 0.000004768 -0.000021415 2 1 -0.000014714 -0.000028229 0.000002418 3 1 0.000007207 0.000000341 -0.000037896 4 6 0.000167286 -0.000347176 0.000101210 5 6 -0.000024186 0.000351788 0.000000935 6 1 -0.000015491 -0.000052078 0.000327237 7 1 0.000009241 0.000007138 0.000025977 8 1 0.000022717 0.000063447 -0.000340189 9 6 0.000024186 0.000351788 -0.000000936 10 1 -0.000009241 0.000007138 -0.000025977 11 1 -0.000022717 0.000063447 0.000340189 12 6 -0.000167286 -0.000347176 -0.000101210 13 6 -0.000013752 0.000004768 0.000021415 14 1 0.000015491 -0.000052078 -0.000327237 15 1 0.000014714 -0.000028229 -0.000002418 16 1 -0.000007207 0.000000341 0.000037896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351788 RMS 0.000146827 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 13.82514 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732499 1.083454 0.255468 2 1 0 1.209085 2.005451 -0.067234 3 1 0 0.738183 1.075798 1.340371 4 6 0 1.513327 -0.093300 -0.273602 5 6 0 2.107696 -1.001063 0.470944 6 1 0 1.565118 -0.165825 -1.347203 7 1 0 2.650457 -1.820229 0.039226 8 1 0 2.074014 -0.965347 1.544810 9 6 0 -2.107698 -1.001060 -0.470944 10 1 0 -2.650459 -1.820224 -0.039225 11 1 0 -2.074016 -0.965344 -1.544810 12 6 0 -1.513327 -0.093298 0.273602 13 6 0 -0.732497 1.083455 -0.255468 14 1 0 -1.565118 -0.165822 1.347203 15 1 0 -1.209081 2.005453 0.067233 16 1 0 -0.738182 1.075799 -1.340371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086898 0.000000 3 H 1.084944 1.751386 0.000000 4 C 1.508098 2.130706 2.138351 0.000000 5 C 2.506553 3.183750 2.635303 1.315924 0.000000 6 H 2.196021 2.545490 3.073841 1.077293 2.073082 7 H 3.486645 4.089586 3.706311 2.091221 1.073313 8 H 2.767608 3.488901 2.447961 2.093194 1.074988 9 C 3.597164 4.494790 3.961469 3.738287 4.319340 10 H 4.467953 5.434396 4.666169 4.513792 4.855032 11 H 3.913452 4.667719 4.516525 3.904543 4.642333 12 C 2.535510 3.454337 2.752105 3.075723 3.738287 13 C 1.551538 2.157602 2.170176 2.535510 3.597164 14 H 2.834012 3.796216 2.616652 3.479812 3.867172 15 H 2.157602 2.421902 2.505389 3.454337 4.494790 16 H 2.170176 2.505389 3.060397 2.752105 3.961469 6 7 8 9 10 6 H 0.000000 7 H 2.416029 0.000000 8 H 3.043345 1.824800 0.000000 9 C 3.867172 4.855032 4.642333 0.000000 10 H 4.713697 5.301496 5.055753 1.073313 0.000000 11 H 3.731163 5.055753 5.172225 1.074988 1.824800 12 C 3.479812 4.513792 3.904543 1.315924 2.091221 13 C 2.834012 4.467953 3.913452 2.506553 3.486645 14 H 4.130157 4.713697 3.731163 2.073082 2.416029 15 H 3.796216 5.434396 4.667719 3.183750 4.089586 16 H 2.616652 4.666169 4.516525 2.635303 3.706311 11 12 13 14 15 11 H 0.000000 12 C 2.093194 0.000000 13 C 2.767608 1.508098 0.000000 14 H 3.043345 1.077293 2.196021 0.000000 15 H 3.488901 2.130706 1.086898 2.545490 0.000000 16 H 2.447961 2.138351 1.084944 3.073841 1.751386 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): 5.6433815 2.2257610 1.8018667 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9488061062 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691647330 A.U. after 10 cycles Convg = 0.2814D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D+01 2.06D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-01 1.16D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-03 1.77D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-05 8.67D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 7.16D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-10 3.79D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-15 1.52D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.00 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 0.000010259 0.000010302 -0.000010634 2 1 -0.000013727 -0.000025295 0.000005131 3 1 0.000005034 -0.000000908 -0.000034577 4 6 0.000180339 -0.000320718 0.000102249 5 6 -0.000084048 0.000320671 -0.000028367 6 1 -0.000001962 -0.000039469 0.000320831 7 1 0.000005523 0.000005793 0.000021672 8 1 0.000004562 0.000049623 -0.000335651 9 6 0.000084049 0.000320671 0.000028366 10 1 -0.000005523 0.000005793 -0.000021672 11 1 -0.000004561 0.000049623 0.000335651 12 6 -0.000180340 -0.000320717 -0.000102249 13 6 -0.000010260 0.000010302 0.000010634 14 1 0.000001962 -0.000039469 -0.000320831 15 1 0.000013727 -0.000025295 -0.000005131 16 1 -0.000005034 -0.000000909 0.000034577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335651 RMS 0.000141290 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 14.13946 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733280 1.079820 0.252531 2 1 0 1.210151 1.998906 -0.078156 3 1 0 0.743477 1.079616 1.337448 4 6 0 1.511125 -0.101569 -0.270944 5 6 0 2.128892 -0.989877 0.478102 6 1 0 1.541566 -0.193844 -1.343795 7 1 0 2.670100 -1.812326 0.050724 8 1 0 2.117162 -0.933972 1.551573 9 6 0 -2.128894 -0.989874 -0.478102 10 1 0 -2.670103 -1.812322 -0.050724 11 1 0 -2.117163 -0.933968 -1.551573 12 6 0 -1.511125 -0.101567 0.270944 13 6 0 -0.733278 1.079821 -0.252531 14 1 0 -1.541566 -0.193842 1.343795 15 1 0 -1.210148 1.998908 0.078156 16 1 0 -0.743475 1.079617 -1.337448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086959 0.000000 3 H 1.084965 1.751232 0.000000 4 C 1.508227 2.130669 2.138086 0.000000 5 C 2.506444 3.175899 2.634512 1.315978 0.000000 6 H 2.196316 2.553397 3.073714 1.077242 2.073145 7 H 3.486618 4.083326 3.705518 2.091264 1.073304 8 H 2.767308 3.475695 2.446916 2.093262 1.074989 9 C 3.606868 4.499109 3.978633 3.752564 4.363837 10 H 4.476545 5.438987 4.684320 4.523034 4.897594 11 H 3.928761 4.673728 4.536984 3.936670 4.706559 12 C 2.536408 3.455315 2.759683 3.070446 3.752564 13 C 1.551090 2.156859 2.169986 2.536408 3.606868 14 H 2.826304 3.795002 2.615943 3.454681 3.854265 15 H 2.156859 2.425342 2.499513 3.455315 4.499109 16 H 2.169986 2.499513 3.060408 2.759683 3.978633 6 7 8 9 10 6 H 0.000000 7 H 2.416145 0.000000 8 H 3.043396 1.824772 0.000000 9 C 3.854265 4.897594 4.706559 0.000000 10 H 4.693576 5.341166 5.124135 1.073304 0.000000 11 H 3.738617 5.124135 5.249669 1.074989 1.824772 12 C 3.454681 4.523034 3.936670 1.315978 2.091264 13 C 2.826304 4.476545 3.928761 2.506444 3.486618 14 H 4.090091 4.693576 3.738617 2.073145 2.416145 15 H 3.795002 5.438987 4.673728 3.175899 4.083326 16 H 2.615943 4.684320 4.536984 2.634512 3.705518 11 12 13 14 15 11 H 0.000000 12 C 2.093262 0.000000 13 C 2.767308 1.508227 0.000000 14 H 3.043396 1.077242 2.196316 0.000000 15 H 3.475695 2.130669 1.086959 2.553397 0.000000 16 H 2.446916 2.138086 1.084965 3.073714 1.751232 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): 5.7049945 2.2007809 1.7904558 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7997778623 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691663297 A.U. after 10 cycles Convg = 0.2977D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D+01 2.03D+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= 3.61D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-05 8.50D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-10 3.71D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 2.12D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.72D-15 1.49D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.06 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 0.000006805 0.000017268 -0.000000303 2 1 -0.000011824 -0.000020576 0.000007128 3 1 0.000002768 -0.000001694 -0.000029330 4 6 0.000191092 -0.000290537 0.000102146 5 6 -0.000152218 0.000283493 -0.000059763 6 1 0.000011501 -0.000026822 0.000305723 7 1 0.000000972 0.000003588 0.000015859 8 1 -0.000014202 0.000035278 -0.000322605 9 6 0.000152218 0.000283493 0.000059763 10 1 -0.000000972 0.000003589 -0.000015859 11 1 0.000014202 0.000035278 0.000322605 12 6 -0.000191092 -0.000290537 -0.000102146 13 6 -0.000006805 0.000017269 0.000000303 14 1 -0.000011501 -0.000026822 -0.000305723 15 1 0.000011824 -0.000020576 -0.000007128 16 1 -0.000002768 -0.000001694 0.000029330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322605 RMS 0.000135463 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733346 1.080039 0.252326 2 1 0 1.210313 1.998829 -0.078920 3 1 0 0.743846 1.080326 1.337204 4 6 0 1.510636 -0.101866 -0.270775 5 6 0 2.128389 -0.989799 0.478099 6 1 0 1.540425 -0.195013 -1.343172 7 1 0 2.669038 -1.812749 0.051026 8 1 0 2.117265 -0.933006 1.551121 9 6 0 -2.128390 -0.989796 -0.478099 10 1 0 -2.669043 -1.812748 -0.051025 11 1 0 -2.117266 -0.933003 -1.551118 12 6 0 -1.510636 -0.101863 0.270775 13 6 0 -0.733345 1.080040 -0.252326 14 1 0 -1.540425 -0.195011 1.343172 15 1 0 -1.210310 1.998831 0.078920 16 1 0 -0.743844 1.080327 -1.337204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086921 0.000000 3 H 1.084929 1.751184 0.000000 4 C 1.508215 2.130709 2.138023 0.000000 5 C 2.506262 3.175694 2.634472 1.315621 0.000000 6 H 2.196075 2.553478 3.073344 1.076846 2.072297 7 H 3.486495 4.083245 3.705469 2.091070 1.073284 8 H 2.766668 3.474947 2.446538 2.092391 1.074582 9 C 3.606560 4.498685 3.978752 3.751522 4.362853 10 H 4.476214 5.438594 4.684535 4.521628 4.896179 11 H 3.928198 4.672879 4.536724 3.935955 4.706011 12 C 2.536275 3.455251 2.759987 3.069424 3.751522 13 C 1.551082 2.156861 2.169953 2.536275 3.606560 14 H 2.825904 3.794976 2.616183 3.452894 3.852303 15 H 2.156861 2.425764 2.499131 3.455251 4.498685 16 H 2.169953 2.499131 3.060340 2.759987 3.978752 6 7 8 9 10 6 H 0.000000 7 H 2.415497 0.000000 8 H 3.042090 1.824468 0.000000 9 C 3.852303 4.896177 4.706012 0.000000 10 H 4.691090 5.339056 5.123432 1.073288 0.000000 11 H 3.737188 5.123429 5.249299 1.074578 1.824469 12 C 3.452894 4.521625 3.935956 1.315620 2.091073 13 C 2.825904 4.476210 3.928200 2.506262 3.486499 14 H 4.087552 4.691087 3.737188 2.072298 2.415499 15 H 3.794975 5.438590 4.672880 3.175694 4.083249 16 H 2.616183 4.684532 4.536725 2.634472 3.705473 11 12 13 14 15 11 H 0.000000 12 C 2.092388 0.000000 13 C 2.766667 1.508215 0.000000 14 H 3.042088 1.076847 2.196075 0.000000 15 H 3.474945 2.130709 1.086921 2.553478 0.000000 16 H 2.446538 2.138023 1.084929 3.073344 1.751184 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): 5.7051409 2.2018570 1.7910016 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8299929904 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691664258 A.U. after 8 cycles Convg = 0.2395D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D+01 2.03D+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= 3.61D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-05 8.50D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-10 3.71D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-15 1.50D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.04 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 0.000001560 -0.000007755 -0.000005608 2 1 0.000000120 -0.000001247 -0.000001792 3 1 0.000000905 0.000000585 -0.000000749 4 6 -0.000004036 -0.000016770 0.000006865 5 6 0.000041413 0.000026209 0.000018498 6 1 -0.000004126 -0.000005055 0.000000344 7 1 0.000005312 -0.000001495 0.000000573 8 1 0.000007538 0.000005524 -0.000002344 9 6 -0.000043114 0.000023538 -0.000014907 10 1 -0.000003654 0.000001029 -0.000001847 11 1 -0.000007538 0.000005612 -0.000000085 12 6 0.000004044 -0.000016792 -0.000006015 13 6 -0.000001560 -0.000007691 0.000005719 14 1 0.000004141 -0.000005003 -0.000001061 15 1 -0.000000104 -0.000001288 0.000001777 16 1 -0.000000901 0.000000598 0.000000633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043114 RMS 0.000011704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000037 Magnitude of corrector gradient = 0.0000814485 Magnitude of analytic gradient = 0.0000810883 Magnitude of difference = 0.0000019967 Angle between gradients (degrees)= 1.3847 Pt 46 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31494 NET REACTION COORDINATE UP TO THIS POINT = 14.45441 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000808 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 Rx Coord 1 0.00000 0.00000 2 -0.00123 0.31433 3 -0.00465 0.62858 4 -0.00964 0.94282 5 -0.01551 1.25704 6 -0.02165 1.57124 7 -0.02766 1.88542 8 -0.03323 2.19954 9 -0.03820 2.51357 10 -0.04254 2.82748 11 -0.04628 3.14139 12 -0.04953 3.45541 13 -0.05238 3.76958 14 -0.05490 4.08382 15 -0.05711 4.39810 16 -0.05906 4.71239 17 -0.06078 5.02669 18 -0.06230 5.34099 19 -0.06363 5.65529 20 -0.06480 5.96959 21 -0.06583 6.28389 22 -0.06674 6.59819 23 -0.06753 6.91250 24 -0.06823 7.22683 25 -0.06883 7.54117 26 -0.06935 7.85547 27 -0.06980 8.16980 28 -0.07018 8.48406 29 -0.07050 8.79833 30 -0.07077 9.11254 31 -0.07098 9.42667 32 -0.07117 9.74072 33 -0.07132 10.05470 34 -0.07145 10.36864 35 -0.07156 10.68276 36 -0.07167 10.99693 37 -0.07176 11.31109 38 -0.07185 11.62522 39 -0.07193 11.93932 40 -0.07201 12.25390 41 -0.07208 12.56815 42 -0.07215 12.88236 43 -0.07221 13.19653 44 -0.07226 13.51076 45 -0.07230 13.82514 46 -0.07233 14.13946 47 -0.07234 14.45441 -------------------------------------------------------------------------- Total number of points: 46 Total number of gradient calculations: 48 Total number of Hessian calculations: 48 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733346 1.080039 0.252326 2 1 0 1.210313 1.998829 -0.078920 3 1 0 0.743846 1.080326 1.337204 4 6 0 1.510636 -0.101866 -0.270775 5 6 0 2.128389 -0.989799 0.478099 6 1 0 1.540425 -0.195013 -1.343172 7 1 0 2.669038 -1.812749 0.051026 8 1 0 2.117265 -0.933006 1.551121 9 6 0 -2.128390 -0.989796 -0.478099 10 1 0 -2.669043 -1.812748 -0.051025 11 1 0 -2.117266 -0.933003 -1.551118 12 6 0 -1.510636 -0.101863 0.270775 13 6 0 -0.733345 1.080040 -0.252326 14 1 0 -1.540425 -0.195011 1.343172 15 1 0 -1.210310 1.998831 0.078920 16 1 0 -0.743844 1.080327 -1.337204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086921 0.000000 3 H 1.084929 1.751184 0.000000 4 C 1.508215 2.130709 2.138023 0.000000 5 C 2.506262 3.175694 2.634472 1.315621 0.000000 6 H 2.196075 2.553478 3.073344 1.076846 2.072297 7 H 3.486495 4.083245 3.705469 2.091070 1.073284 8 H 2.766668 3.474947 2.446538 2.092391 1.074582 9 C 3.606560 4.498685 3.978752 3.751522 4.362853 10 H 4.476214 5.438594 4.684535 4.521628 4.896179 11 H 3.928198 4.672879 4.536724 3.935955 4.706011 12 C 2.536275 3.455251 2.759987 3.069424 3.751522 13 C 1.551082 2.156861 2.169953 2.536275 3.606560 14 H 2.825904 3.794976 2.616183 3.452894 3.852303 15 H 2.156861 2.425764 2.499131 3.455251 4.498685 16 H 2.169953 2.499131 3.060340 2.759987 3.978752 6 7 8 9 10 6 H 0.000000 7 H 2.415497 0.000000 8 H 3.042090 1.824468 0.000000 9 C 3.852303 4.896177 4.706012 0.000000 10 H 4.691090 5.339056 5.123432 1.073288 0.000000 11 H 3.737188 5.123429 5.249299 1.074578 1.824469 12 C 3.452894 4.521625 3.935956 1.315620 2.091073 13 C 2.825904 4.476210 3.928200 2.506262 3.486499 14 H 4.087552 4.691087 3.737188 2.072298 2.415499 15 H 3.794975 5.438590 4.672880 3.175694 4.083249 16 H 2.616183 4.684532 4.536725 2.634472 3.705473 11 12 13 14 15 11 H 0.000000 12 C 2.092388 0.000000 13 C 2.766667 1.508215 0.000000 14 H 3.042088 1.076847 2.196075 0.000000 15 H 3.474945 2.130709 1.086921 2.553478 0.000000 16 H 2.446538 2.138023 1.084929 3.073344 1.751184 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): 5.7051409 2.2018570 1.7910016 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16988 -11.16960 -11.16876 -11.16857 -11.15423 Alpha occ. eigenvalues -- -11.15423 -1.09905 -1.04810 -0.97722 -0.86494 Alpha occ. eigenvalues -- -0.75845 -0.75501 -0.64690 -0.63627 -0.60007 Alpha occ. eigenvalues -- -0.59837 -0.55395 -0.52316 -0.50032 -0.47355 Alpha occ. eigenvalues -- -0.46628 -0.36011 -0.35772 Alpha virt. eigenvalues -- 0.19075 0.19597 0.28436 0.28795 0.30650 Alpha virt. eigenvalues -- 0.32492 0.33130 0.35812 0.36385 0.37657 Alpha virt. eigenvalues -- 0.38350 0.38858 0.43958 0.50101 0.52804 Alpha virt. eigenvalues -- 0.59322 0.61889 0.84700 0.90398 0.93233 Alpha virt. eigenvalues -- 0.94702 0.94796 1.01732 1.02437 1.05225 Alpha virt. eigenvalues -- 1.08840 1.09194 1.12127 1.12278 1.14939 Alpha virt. eigenvalues -- 1.19770 1.22973 1.27960 1.30672 1.34603 Alpha virt. eigenvalues -- 1.35043 1.37237 1.40348 1.40373 1.44131 Alpha virt. eigenvalues -- 1.46254 1.48756 1.62206 1.62850 1.65961 Alpha virt. eigenvalues -- 1.72734 1.77106 1.97781 2.18739 2.25876 Alpha virt. eigenvalues -- 2.48884 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458834 0.387699 0.391211 0.267381 -0.078366 -0.041281 2 H 0.387699 0.503916 -0.023234 -0.048755 0.000600 -0.000203 3 H 0.391211 -0.023234 0.500920 -0.050447 0.001949 0.002268 4 C 0.267381 -0.048755 -0.050447 5.266846 0.548921 0.398168 5 C -0.078366 0.000600 0.001949 0.548921 5.187321 -0.040249 6 H -0.041281 -0.000203 0.002268 0.398168 -0.040249 0.461295 7 H 0.002629 -0.000064 0.000056 -0.051152 0.396367 -0.002167 8 H -0.001972 0.000077 0.002360 -0.055036 0.399966 0.002329 9 C 0.000824 -0.000049 0.000086 0.000718 -0.000061 0.000054 10 H -0.000071 0.000001 0.000001 0.000006 0.000005 0.000001 11 H 0.000000 0.000000 0.000004 0.000031 0.000000 0.000029 12 C -0.090591 0.003922 -0.001295 0.001659 0.000718 0.000176 13 C 0.248152 -0.044979 -0.041211 -0.090591 0.000824 -0.000368 14 H -0.000368 -0.000026 0.001947 0.000176 0.000054 0.000018 15 H -0.044979 -0.001428 -0.001246 0.003922 -0.000049 -0.000026 16 H -0.041211 -0.001246 0.002906 -0.001295 0.000086 0.001947 7 8 9 10 11 12 1 C 0.002629 -0.001972 0.000824 -0.000071 0.000000 -0.090591 2 H -0.000064 0.000077 -0.000049 0.000001 0.000000 0.003922 3 H 0.000056 0.002360 0.000086 0.000001 0.000004 -0.001295 4 C -0.051152 -0.055036 0.000718 0.000006 0.000031 0.001659 5 C 0.396367 0.399966 -0.000061 0.000005 0.000000 0.000718 6 H -0.002167 0.002329 0.000054 0.000001 0.000029 0.000176 7 H 0.467259 -0.021816 0.000005 0.000000 0.000000 0.000006 8 H -0.021816 0.471945 0.000000 0.000000 0.000000 0.000031 9 C 0.000005 0.000000 5.187321 0.396367 0.399967 0.548921 10 H 0.000000 0.000000 0.396367 0.467260 -0.021816 -0.051152 11 H 0.000000 0.000000 0.399967 -0.021816 0.471944 -0.055036 12 C 0.000006 0.000031 0.548921 -0.051152 -0.055036 5.266846 13 C -0.000071 0.000000 -0.078367 0.002629 -0.001972 0.267381 14 H 0.000001 0.000029 -0.040249 -0.002167 0.002329 0.398168 15 H 0.000001 0.000000 0.000600 -0.000064 0.000077 -0.048755 16 H 0.000001 0.000004 0.001949 0.000056 0.002360 -0.050447 13 14 15 16 1 C 0.248152 -0.000368 -0.044979 -0.041211 2 H -0.044979 -0.000026 -0.001428 -0.001246 3 H -0.041211 0.001947 -0.001246 0.002906 4 C -0.090591 0.000176 0.003922 -0.001295 5 C 0.000824 0.000054 -0.000049 0.000086 6 H -0.000368 0.000018 -0.000026 0.001947 7 H -0.000071 0.000001 0.000001 0.000001 8 H 0.000000 0.000029 0.000000 0.000004 9 C -0.078367 -0.040249 0.000600 0.001949 10 H 0.002629 -0.002167 -0.000064 0.000056 11 H -0.001972 0.002329 0.000077 0.002360 12 C 0.267381 0.398168 -0.048755 -0.050447 13 C 5.458834 -0.041281 0.387699 0.391211 14 H -0.041281 0.461295 -0.000203 0.002268 15 H 0.387699 -0.000203 0.503916 -0.023234 16 H 0.391211 0.002268 -0.023234 0.500920 Mulliken atomic charges: 1 1 C -0.457891 2 H 0.223769 3 H 0.213725 4 C -0.190553 5 C -0.418087 6 H 0.218009 7 H 0.208946 8 H 0.202082 9 C -0.418087 10 H 0.208945 11 H 0.202083 12 C -0.190553 13 C -0.457891 14 H 0.218009 15 H 0.223769 16 H 0.213725 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020396 4 C 0.027455 5 C -0.007059 9 C -0.007059 12 C 0.027455 13 C -0.020397 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.101301 2 H -0.042346 3 H -0.020466 4 C 0.012566 5 C -0.132776 6 H 0.013362 7 H 0.032880 8 H 0.035479 9 C -0.132776 10 H 0.032879 11 H 0.035479 12 C 0.012566 13 C 0.101301 14 H 0.013362 15 H -0.042346 16 H -0.020466 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.038490 2 H 0.000000 3 H 0.000000 4 C 0.025928 5 C -0.064417 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.064417 10 H 0.000000 11 H 0.000000 12 C 0.025928 13 C 0.038490 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 733.6359 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3777 Z= 0.0000 Tot= 0.3777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8336 YY= -38.3572 ZZ= -36.2951 XY= 0.0000 XZ= -0.1910 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0050 YY= 0.4714 ZZ= 2.5335 XY= 0.0000 XZ= -0.1910 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8373 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2014 XXZ= 0.0000 XZZ= 0.0000 YZZ= -1.0589 YYZ= 0.0000 XYZ= -0.7267 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -699.9097 YYYY= -251.7780 ZZZZ= -100.7201 XXXY= 0.0002 XXXZ= -38.2102 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -31.9368 ZZZY= 0.0000 XXYY= -133.8198 XXZZ= -120.4724 YYZZ= -62.2633 XXYZ= 0.0000 YYXZ= -13.5358 ZZXY= 0.0000 N-N= 2.188299929904D+02 E-N=-9.759134609108D+02 KE= 2.312795861062D+02 Exact polarizability: 51.788 0.000 60.102 8.709 0.000 56.218 Approx polarizability: 37.990 0.000 50.695 6.569 0.000 52.381 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001560 -0.000007755 -0.000005608 2 1 0.000000120 -0.000001247 -0.000001792 3 1 0.000000905 0.000000585 -0.000000749 4 6 -0.000004036 -0.000016770 0.000006865 5 6 0.000041413 0.000026209 0.000018498 6 1 -0.000004126 -0.000005055 0.000000344 7 1 0.000005312 -0.000001495 0.000000573 8 1 0.000007538 0.000005524 -0.000002344 9 6 -0.000043114 0.000023538 -0.000014907 10 1 -0.000003654 0.000001029 -0.000001847 11 1 -0.000007538 0.000005612 -0.000000085 12 6 0.000004044 -0.000016792 -0.000006015 13 6 -0.000001560 -0.000007691 0.000005719 14 1 0.000004141 -0.000005003 -0.000001061 15 1 -0.000000104 -0.000001288 0.000001777 16 1 -0.000000901 0.000000598 0.000000633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043114 RMS 0.000011704 This type of calculation cannot be archived. NOTHING WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME. -- THE GOLDEN PRINCIPLE, PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 6 minutes 51.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 03 21:52:33 2014.