Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/31787/Gau-4146.inp -scrdir=/home/scan-user-1/run/31787/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 4147. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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: EM64L-G09RevB.01 12-Aug-2010 13-Nov-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4747679.cx1/rwf --------------------------------------------------------- # irc=(maxpoints=120,calcall) rhf/3-21g geom=connectivity --------------------------------------------------------- 1/10=4,18=10,38=1,42=120,44=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=1,71=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=4,18=10,42=120,44=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=1,71=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=4,18=10,42=120,44=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; ------------------------------------- boat IRC starting from exercise e bis ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 2 B7 1 A6 6 D5 0 H 5 B8 4 A7 3 D6 0 H 6 B9 5 A8 4 D7 0 H 6 B10 5 A9 4 D8 0 H 1 B11 2 A10 3 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 4 B14 3 A13 2 D12 0 H 4 B15 3 A14 2 D13 0 Variables: B1 1.38143 B2 1.38143 B3 2.14002 B4 1.38143 B5 1.38143 B6 1.07393 B7 1.07637 B8 1.07637 B9 1.07444 B10 1.07393 B11 1.07444 B12 1.07393 B13 1.07444 B14 1.07444 B15 1.07393 A1 121.69199 A2 103.38442 A3 103.38442 A4 121.69199 A5 119.63782 A6 117.44696 A7 117.44696 A8 118.83788 A9 119.63782 A10 118.83788 A11 119.63782 A12 118.83788 A13 91.3839 A14 101.07396 D1 -64.75065 D2 0. D3 64.75065 D4 176.0068 D5 -93.8555 D6 -93.8555 D7 34.41893 D8 -176.0068 D9 -34.41893 D10 -176.0068 D11 34.41893 D12 120.11204 D13 -124.3702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 120 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.381430 3 6 0 1.175437 0.000000 2.107167 4 6 0 2.063489 -1.882994 1.611787 5 6 0 1.153450 -2.445735 0.738003 6 6 0 0.888051 -1.882994 -0.495380 7 1 0 -0.931164 -0.065002 -0.531078 8 1 0 -0.889389 -0.348438 1.877556 9 1 0 0.411234 -3.106234 1.152032 10 1 0 1.686005 -1.396658 -1.025631 11 1 0 0.128086 -2.311000 -1.121957 12 1 0 0.776417 0.532001 -0.518237 13 1 0 1.138133 -0.065002 3.178484 14 1 0 2.024290 0.532001 1.718783 15 1 0 2.933877 -1.396658 1.211390 16 1 0 2.197383 -2.311000 2.587604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381430 0.000000 3 C 2.412842 1.381430 0.000000 4 C 3.225137 2.802983 2.140024 0.000000 5 C 2.802983 2.779580 2.802983 1.381430 0.000000 6 C 2.140024 2.802983 3.225137 2.412842 1.381430 7 H 1.073935 2.128139 3.376734 4.106691 3.409409 8 H 2.106570 1.076366 2.106570 3.338410 3.141724 9 H 3.338410 3.141724 3.338410 2.106570 1.076366 10 H 2.417681 3.253798 3.467817 2.708319 2.120043 11 H 2.572142 3.409409 4.106691 3.376734 2.128139 12 H 1.074438 2.120043 2.708319 3.467817 3.253798 13 H 3.376734 2.128139 1.073935 2.572142 3.409409 14 H 2.708319 2.120043 1.074438 2.417681 3.253798 15 H 3.467817 3.253798 2.417681 1.074438 2.120043 16 H 4.106691 3.409409 2.572142 1.073935 2.128139 6 7 8 9 10 6 C 0.000000 7 H 2.572142 0.000000 8 H 3.338410 2.425612 0.000000 9 H 2.106570 3.726122 3.134238 0.000000 10 H 1.074438 2.977829 4.019939 3.047935 0.000000 11 H 1.073935 2.552578 3.726122 2.425612 1.808981 12 H 2.417681 1.808981 3.047935 4.019939 2.191922 13 H 4.106691 4.247686 2.425612 3.726122 4.443877 14 H 3.467817 3.762047 3.047935 4.019939 3.371345 15 H 2.708319 4.443877 4.019939 3.047935 2.561532 16 H 3.376734 4.955652 3.726122 2.425612 3.762047 11 12 13 14 15 11 H 0.000000 12 H 2.977829 0.000000 13 H 4.955652 3.762047 0.000000 14 H 4.443877 2.561532 1.808981 0.000000 15 H 3.762047 3.371345 2.977829 2.191922 0.000000 16 H 4.247686 4.443877 2.552578 2.977829 1.808981 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Rotational constants (GHZ): 4.5348962 3.7587085 2.3801557 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8299809802 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=4687208. SCF Done: E(RHF) = -231.602802300 A.U. after 11 cycles Convg = 0.6724D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D+01 3.55D+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= 6.64D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-03 1.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-07 7.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-10 4.89D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-15 1.91D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 62.78 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 -- -11.16955 -11.16899 -11.16866 -11.16838 -11.15178 Alpha occ. eigenvalues -- -11.15088 -1.09238 -1.03910 -0.94466 -0.87852 Alpha occ. eigenvalues -- -0.77579 -0.72500 -0.66475 -0.62741 -0.61200 Alpha occ. eigenvalues -- -0.56341 -0.54068 -0.52285 -0.50448 -0.48520 Alpha occ. eigenvalues -- -0.47658 -0.31346 -0.29215 Alpha virt. eigenvalues -- 0.14565 0.17065 0.26437 0.28736 0.30573 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35698 0.37639 0.38685 Alpha virt. eigenvalues -- 0.38921 0.42534 0.43027 0.48107 0.53551 Alpha virt. eigenvalues -- 0.59315 0.63307 0.84109 0.87181 0.96817 Alpha virt. eigenvalues -- 0.96900 0.98628 1.00494 1.01010 1.07039 Alpha virt. eigenvalues -- 1.08306 1.09473 1.12977 1.16180 1.18651 Alpha virt. eigenvalues -- 1.25691 1.25779 1.31744 1.32582 1.32648 Alpha virt. eigenvalues -- 1.36830 1.37290 1.37371 1.40829 1.41332 Alpha virt. eigenvalues -- 1.43845 1.46684 1.47384 1.61222 1.78612 Alpha virt. eigenvalues -- 1.84882 1.86654 1.97395 2.11062 2.63485 Alpha virt. eigenvalues -- 2.69578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342155 0.439175 -0.105766 -0.020009 -0.032987 0.081156 2 C 0.439175 5.282082 0.439175 -0.032987 -0.086019 -0.032987 3 C -0.105766 0.439175 5.342155 0.081156 -0.032987 -0.020009 4 C -0.020009 -0.032987 0.081156 5.342155 0.439175 -0.105766 5 C -0.032987 -0.086019 -0.032987 0.439175 5.282082 0.439175 6 C 0.081156 -0.032987 -0.020009 -0.105766 0.439175 5.342155 7 H 0.392472 -0.044237 0.003246 0.000120 0.000417 -0.009492 8 H -0.043476 0.407750 -0.043476 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043476 0.407750 -0.043476 10 H -0.016293 -0.000074 0.000333 0.000912 -0.054337 0.395191 11 H -0.009492 0.000417 0.000120 0.003246 -0.044237 0.392472 12 H 0.395191 -0.054337 0.000912 0.000333 -0.000074 -0.016293 13 H 0.003246 -0.044237 0.392472 -0.009492 0.000417 0.000120 14 H 0.000912 -0.054337 0.395191 -0.016293 -0.000074 0.000333 15 H 0.000333 -0.000074 -0.016293 0.395191 -0.054337 0.000912 16 H 0.000120 0.000417 -0.009492 0.392472 -0.044237 0.003246 7 8 9 10 11 12 1 C 0.392472 -0.043476 0.000474 -0.016293 -0.009492 0.395191 2 C -0.044237 0.407750 -0.000293 -0.000074 0.000417 -0.054337 3 C 0.003246 -0.043476 0.000474 0.000333 0.000120 0.000912 4 C 0.000120 0.000474 -0.043476 0.000912 0.003246 0.000333 5 C 0.000417 -0.000293 0.407750 -0.054337 -0.044237 -0.000074 6 C -0.009492 0.000474 -0.043476 0.395191 0.392472 -0.016293 7 H 0.468276 -0.002368 -0.000007 0.000226 -0.000080 -0.023451 8 H -0.002368 0.469778 0.000041 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000041 0.469778 0.002375 -0.002368 -0.000006 10 H 0.000226 -0.000006 0.002375 0.477472 -0.023451 -0.001578 11 H -0.000080 -0.000007 -0.002368 -0.023451 0.468276 0.000226 12 H -0.023451 0.002375 -0.000006 -0.001578 0.000226 0.477472 13 H -0.000059 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000069 -0.000004 0.001747 15 H -0.000004 -0.000006 0.002375 0.001747 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002368 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000912 0.000333 0.000120 2 C -0.044237 -0.054337 -0.000074 0.000417 3 C 0.392472 0.395191 -0.016293 -0.009492 4 C -0.009492 -0.016293 0.395191 0.392472 5 C 0.000417 -0.000074 -0.054337 -0.044237 6 C 0.000120 0.000333 0.000912 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002368 10 H -0.000004 -0.000069 0.001747 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001747 -0.000069 -0.000004 13 H 0.468276 -0.023451 0.000226 -0.000080 14 H -0.023451 0.477472 -0.001578 0.000226 15 H 0.000226 -0.001578 0.477472 -0.023451 16 H -0.000080 0.000226 -0.023451 0.468276 Mulliken atomic charges: 1 1 C -0.427212 2 C -0.219433 3 C -0.427212 4 C -0.427213 5 C -0.219432 6 C -0.427213 7 H 0.214972 8 H 0.208741 9 H 0.208741 10 H 0.217587 11 H 0.214972 12 H 0.217587 13 H 0.214972 14 H 0.217587 15 H 0.217587 16 H 0.214972 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005346 2 C -0.010692 3 C 0.005346 4 C 0.005346 5 C -0.010692 6 C 0.005346 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064392 2 C -0.168915 3 C 0.064392 4 C 0.064392 5 C -0.168915 6 C 0.064392 7 H 0.004971 8 H 0.022862 9 H 0.022862 10 H 0.003664 11 H 0.004971 12 H 0.003664 13 H 0.004971 14 H 0.003664 15 H 0.003664 16 H 0.004971 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073027 2 C -0.146053 3 C 0.073027 4 C 0.073026 5 C -0.146053 6 C 0.073026 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1020.2270 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1213 Y= 0.0750 Z= -0.0676 Tot= 0.1578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.3200 YY= -43.0185 ZZ= -36.4020 XY= 3.1125 XZ= 1.0623 YZ= -1.6326 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5935 YY= -4.1050 ZZ= 2.5115 XY= 3.1125 XZ= 1.0623 YZ= -1.6326 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -101.4997 YYY= 129.8687 ZZZ= -94.7511 XYY= -45.1812 XXY= 45.3462 XXZ= -31.8132 XZZ= -31.0780 YZZ= 34.2360 YYZ= -34.2238 XYZ= -0.9289 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -377.2774 YYYY= -606.7134 ZZZZ= -438.2669 XXXY= 170.8653 XXXZ= -122.6346 YYYX= 197.0615 YYYZ= 69.4780 ZZZX= -114.4927 ZZZY= 63.0628 XXYY= -180.7746 XXZZ= -133.8572 YYZZ= -166.3909 XXYZ= 24.1471 YYXZ= -40.6751 ZZXY= 48.0485 N-N= 2.288299809802D+02 E-N=-9.960049103247D+02 KE= 2.312126813506D+02 Exact polarizability: 58.322 -4.896 60.723 8.878 2.731 69.284 Approx polarizability: 55.965 -4.366 56.860 10.150 2.435 68.499 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 0.000142257 0.000059395 -0.000030281 2 6 -0.000047804 -0.000014957 0.000026659 3 6 0.000100513 0.000059386 -0.000105133 4 6 0.000089069 0.000083657 -0.000098742 5 6 -0.000037146 -0.000037552 0.000020713 6 6 0.000130817 0.000083644 -0.000023907 7 1 0.000020221 0.000016716 -0.000017639 8 1 -0.000008414 -0.000000119 0.000004693 9 1 -0.000004700 -0.000007992 0.000002621 10 1 -0.000127110 -0.000083155 0.000029098 11 1 0.000022076 0.000012782 -0.000018674 12 1 -0.000138468 -0.000059074 0.000035433 13 1 0.000025632 0.000016717 -0.000007940 14 1 -0.000102895 -0.000059073 0.000099206 15 1 -0.000091536 -0.000083157 0.000092869 16 1 0.000027488 0.000012782 -0.000008975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142257 RMS 0.000065355 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000012( 1) 3 C 2 0.000016( 2) 1 -0.000035( 16) 4 C 3 0.000022( 3) 2 0.000016( 17) 1 -0.000073( 30) 0 5 C 4 0.000019( 4) 3 0.000031( 18) 2 -0.000041( 31) 0 6 C 5 0.000012( 5) 4 -0.000027( 19) 3 0.000047( 32) 0 7 H 1 -0.000010( 6) 2 0.000053( 20) 3 0.000027( 33) 0 8 H 2 0.000009( 7) 1 0.000001( 21) 6 -0.000005( 34) 0 9 H 5 0.000009( 8) 4 0.000001( 22) 3 -0.000005( 35) 0 10 H 6 -0.000146( 9) 5 0.000082( 23) 4 0.000053( 36) 0 11 H 6 -0.000010( 10) 5 0.000053( 24) 4 -0.000027( 37) 0 12 H 1 -0.000146( 11) 2 0.000082( 25) 3 -0.000053( 38) 0 13 H 3 -0.000010( 12) 2 0.000053( 26) 1 -0.000027( 39) 0 14 H 3 -0.000146( 13) 2 0.000082( 27) 1 0.000053( 40) 0 15 H 4 -0.000146( 14) 3 0.000035( 28) 2 0.000095( 41) 0 16 H 4 -0.000010( 15) 3 0.000009( 29) 2 -0.000059( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000146402 RMS 0.000060297 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 0.2909 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 -0.879920 1.012482 -0.894221 2 6 0 -0.885151 1.030168 0.501278 3 6 0 0.275566 1.047855 1.224075 4 6 0 1.181037 -0.872077 0.718978 5 6 0 0.268298 -1.415567 -0.142148 6 6 0 -0.009289 -0.833574 -1.379884 7 1 0 -1.817461 0.965143 -1.417386 8 1 0 -1.776357 0.681731 0.994149 9 1 0 -0.475734 -2.076066 0.268625 10 1 0 0.803155 -0.378298 -1.918375 11 1 0 -0.759016 -1.279147 -2.007816 12 1 0 -0.118268 1.575456 -1.404380 13 1 0 0.248344 0.965189 2.294123 14 1 0 1.139049 1.548882 0.827372 15 1 0 2.036801 -0.354682 0.326581 16 1 0 1.308399 -1.282516 1.702795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395621 0.000000 3 C 2.413209 1.367484 0.000000 4 C 3.225139 2.816925 2.182004 0.000000 5 C 2.789165 2.779580 2.816925 1.367484 0.000000 6 C 2.098044 2.789165 3.225139 2.413209 1.395621 7 H 1.074674 2.134175 3.371190 4.114659 3.412390 8 H 2.116350 1.076372 2.096973 3.352047 3.141726 9 H 3.324862 3.141726 3.352047 2.096973 1.076372 10 H 2.411618 3.269385 3.491025 2.709657 2.125319 11 H 2.550740 3.412390 4.114659 3.371190 2.134175 12 H 1.075786 2.125319 2.709657 3.491025 3.269385 13 H 3.382419 2.122105 1.073582 2.593559 3.406438 14 H 2.707000 2.114897 1.074246 2.423748 3.238230 15 H 3.444816 3.238230 2.423748 1.074246 2.114897 16 H 4.098811 3.406438 2.593559 1.073582 2.122105 6 7 8 9 10 6 C 0.000000 7 H 2.550740 0.000000 8 H 3.324862 2.428480 0.000000 9 H 2.116350 3.727173 3.134238 0.000000 10 H 1.075786 2.987215 4.032411 3.049745 0.000000 11 H 1.074674 2.550637 3.727173 2.428480 1.805522 12 H 2.411618 1.805522 3.049745 4.032411 2.220442 13 H 4.098811 4.247688 2.422745 3.725072 4.456222 14 H 3.444816 3.757744 3.046203 4.007489 3.371347 15 H 2.707000 4.431557 4.007489 3.046203 2.561693 16 H 3.382419 4.955654 3.725072 2.422745 3.766398 11 12 13 14 15 11 H 0.000000 12 H 2.987215 0.000000 13 H 4.955654 3.766398 0.000000 14 H 4.431557 2.561693 1.812570 0.000000 15 H 3.757744 3.371347 2.968478 2.163402 0.000000 16 H 4.247688 4.456222 2.554519 2.968478 1.812570 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5348257 3.7581103 2.3798837 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8269626079 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=4687208. SCF Done: E(RHF) = -231.603909981 A.U. after 11 cycles Convg = 0.4492D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D+01 3.49D+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= 5.82D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-03 1.28D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-07 7.14D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.99D-10 4.66D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-12 2.53D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-14 1.50D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 62.50 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 0.005490068 -0.010369387 -0.005622367 2 6 0.001285969 -0.000369321 0.003348773 3 6 -0.005599232 0.010438323 0.001762056 4 6 0.004290422 -0.010531360 -0.003754671 5 6 0.001216735 -0.000222520 0.003387394 6 6 -0.005053284 0.011986378 0.000259011 7 1 0.000198847 0.000031942 0.000033678 8 1 0.000026057 0.000095778 0.000143154 9 1 0.000114528 -0.000091814 0.000093802 10 1 -0.000173586 -0.000842967 -0.000106957 11 1 0.000160160 0.000113974 0.000055260 12 1 -0.000749939 0.000379112 0.000214549 13 1 -0.000085186 0.000102126 -0.000024791 14 1 -0.000308582 -0.000855632 0.000001027 15 1 -0.000826945 0.000243486 0.000290184 16 1 0.000013968 -0.000108118 -0.000080102 ------------------------------------------------------------------- Cartesian Forces: Max 0.011986378 RMS 0.003693266 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.005374( 1) 3 C 2 -0.004358( 2) 1 -0.012479( 16) 4 C 3 -0.000622( 3) 2 -0.047546( 17) 1 0.022305( 30) 0 5 C 4 -0.004302( 4) 3 -0.047887( 18) 2 -0.000018( 31) 0 6 C 5 0.005374( 5) 4 -0.012528( 19) 3 -0.020960( 32) 0 7 H 1 -0.000191( 6) 2 0.000142( 20) 3 0.000032( 33) 0 8 H 2 0.000013( 7) 1 0.000314( 21) 6 -0.000144( 34) 0 9 H 5 0.000013( 8) 4 -0.000237( 22) 3 -0.000232( 35) 0 10 H 6 -0.000458( 9) 5 0.000014( 23) 4 0.001310( 36) 0 11 H 6 -0.000191( 10) 5 0.000142( 24) 4 -0.000032( 37) 0 12 H 1 -0.000458( 11) 2 0.000014( 25) 3 -0.001310( 38) 0 13 H 3 -0.000028( 12) 2 -0.000167( 26) 1 -0.000183( 39) 0 14 H 3 -0.000668( 13) 2 0.000139( 27) 1 -0.001092( 40) 0 15 H 4 -0.000668( 14) 3 -0.001236( 28) 2 -0.000212( 41) 0 16 H 4 -0.000028( 15) 3 0.000258( 29) 2 0.000073( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.047887352 RMS 0.011859318 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 = 0.29088 NET REACTION COORDINATE UP TO THIS POINT = 0.29088 # 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 -0.871031 0.994126 -0.903219 2 6 0 -0.882517 1.029592 0.506862 3 6 0 0.265090 1.065125 1.227143 4 6 0 1.187371 -0.890448 0.712669 5 6 0 0.270677 -1.415602 -0.136423 6 6 0 -0.018595 -0.813351 -1.378732 7 1 0 -1.814948 0.965058 -1.417822 8 1 0 -1.776004 0.683346 0.996947 9 1 0 -0.473785 -2.077834 0.270532 10 1 0 0.807214 -0.390409 -1.924689 11 1 0 -0.757515 -1.277088 -2.007688 12 1 0 -0.125664 1.587634 -1.404304 13 1 0 0.246551 0.967162 2.295727 14 1 0 1.140922 1.535975 0.822979 15 1 0 2.027760 -0.344445 0.328276 16 1 0 1.308973 -1.285561 1.703078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410573 0.000000 3 C 2.415420 1.355386 0.000000 4 C 3.224862 2.830786 2.222510 0.000000 5 C 2.774574 2.778965 2.830786 1.355386 0.000000 6 C 2.054199 2.774574 3.224862 2.415420 1.410573 7 H 1.075472 2.139626 3.366365 4.122598 3.414580 8 H 2.127484 1.076284 2.089213 3.367378 3.143090 9 H 3.312467 3.143090 3.367378 2.089213 1.076284 10 H 2.403507 3.283906 3.513762 2.711128 2.129974 11 H 2.528072 3.414580 4.122598 3.366365 2.139626 12 H 1.076527 2.129974 2.711128 3.513762 3.283906 13 H 3.388654 2.116302 1.073225 2.615709 3.404923 14 H 2.705793 2.109659 1.073373 2.429373 3.223288 15 H 3.422184 3.223288 2.429373 1.073373 2.109659 16 H 4.091721 3.404923 2.615709 1.073225 2.116302 6 7 8 9 10 6 C 0.000000 7 H 2.528072 0.000000 8 H 3.312467 2.431458 0.000000 9 H 2.127484 3.729403 3.138084 0.000000 10 H 1.076527 2.994986 4.044987 3.050797 0.000000 11 H 1.075472 2.548200 3.729403 2.431458 1.800407 12 H 2.403507 1.800407 3.050797 4.044987 2.248047 13 H 4.091721 4.247380 2.420354 3.727238 4.468698 14 H 3.422184 3.752907 3.043961 3.996510 3.372239 15 H 2.705793 4.419283 3.996510 3.043961 2.562752 16 H 3.388654 4.956227 3.727238 2.420354 3.770114 11 12 13 14 15 11 H 0.000000 12 H 2.994986 0.000000 13 H 4.956227 3.770114 0.000000 14 H 4.419283 2.562752 1.814506 0.000000 15 H 3.752907 3.372239 2.960385 2.137099 0.000000 16 H 4.247380 4.468698 2.560222 2.960385 1.814506 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5317876 3.7584640 2.3792776 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8120358857 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=4687208. SCF Done: E(RHF) = -231.607030499 A.U. after 10 cycles Convg = 0.9455D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D+01 3.32D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-01 1.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-03 1.33D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-05 9.14D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 7.97D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-10 5.10D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.04D-12 2.41D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.46D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 61.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009840351 -0.019691801 -0.009781869 2 6 0.002202311 -0.000852111 0.005331842 3 6 -0.010253049 0.018603637 0.003660503 4 6 0.007566960 -0.019181302 -0.006279998 5 6 0.001845905 -0.000096400 0.005530656 6 6 -0.009808197 0.021970311 0.001178643 7 1 0.000332267 -0.000106053 0.000018910 8 1 0.000018666 0.000201333 0.000245063 9 1 0.000206345 -0.000196614 0.000140371 10 1 0.000054382 -0.001151050 -0.000338109 11 1 0.000144019 0.000293101 0.000123920 12 1 -0.000869875 0.000808712 0.000177468 13 1 -0.000221852 0.000322829 0.000105632 14 1 -0.000138552 -0.001216645 -0.000265322 15 1 -0.001030279 0.000674142 0.000232108 16 1 0.000110599 -0.000382089 -0.000079818 ------------------------------------------------------------------- Cartesian Forces: Max 0.021970311 RMS 0.006715369 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.009585( 1) 3 C 2 -0.007763( 2) 1 -0.023858( 16) 4 C 3 -0.002194( 3) 2 -0.091448( 17) 1 0.042960( 30) 0 5 C 4 -0.007636( 4) 3 -0.091785( 18) 2 0.000047( 31) 0 6 C 5 0.009585( 5) 4 -0.023798( 19) 3 -0.040323( 32) 0 7 H 1 -0.000291( 6) 2 0.000292( 20) 3 -0.000227( 33) 0 8 H 2 0.000032( 7) 1 0.000528( 21) 6 -0.000326( 34) 0 9 H 5 0.000032( 8) 4 -0.000366( 22) 3 -0.000469( 35) 0 10 H 6 -0.000314( 9) 5 -0.000061( 23) 4 0.002061( 36) 0 11 H 6 -0.000291( 10) 5 0.000292( 24) 4 0.000227( 37) 0 12 H 1 -0.000314( 11) 2 -0.000061( 25) 3 -0.002061( 38) 0 13 H 3 0.000094( 12) 2 -0.000419( 26) 1 -0.000593( 39) 0 14 H 3 -0.000616( 13) 2 0.000092( 27) 1 -0.001939( 40) 0 15 H 4 -0.000616( 14) 3 -0.002152( 28) 2 -0.000526( 41) 0 16 H 4 0.000094( 15) 3 0.000791( 29) 2 0.000124( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.091784833 RMS 0.022741788 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 = 0.29079 NET REACTION COORDINATE UP TO THIS POINT = 0.58167 # 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 -0.861837 0.975231 -0.912218 2 6 0 -0.880394 1.028694 0.511740 3 6 0 0.255301 1.082373 1.230627 4 6 0 1.194219 -0.908475 0.706873 5 6 0 0.272350 -1.415546 -0.131293 6 6 0 -0.028095 -0.792608 -1.377303 7 1 0 -1.811697 0.963143 -1.418359 8 1 0 -1.776263 0.685780 0.999523 9 1 0 -0.471683 -2.080408 0.271792 10 1 0 0.810092 -0.401271 -1.929887 11 1 0 -0.756885 -1.273444 -2.006762 12 1 0 -0.132708 1.597810 -1.403967 13 1 0 0.243901 0.971788 2.297842 14 1 0 1.142000 1.524291 0.819053 15 1 0 2.019180 -0.335651 0.329737 16 1 0 1.311020 -1.290894 1.702573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425082 0.000000 3 C 2.418939 1.345171 0.000000 4 C 3.224464 2.845121 2.262601 0.000000 5 C 2.758992 2.777880 2.845121 1.345171 0.000000 6 C 2.009150 2.758992 3.224464 2.418939 1.425082 7 H 1.076363 2.144039 3.362116 4.129781 3.414374 8 H 2.138857 1.076153 2.082775 3.383941 3.145017 9 H 3.300155 3.145017 3.383941 2.082775 1.076153 10 H 2.392855 3.296071 3.535229 2.712437 2.133743 11 H 2.503114 3.414374 4.129781 3.362116 2.144039 12 H 1.077521 2.133743 2.712437 3.535229 3.296071 13 H 3.395166 2.111265 1.072990 2.640014 3.406005 14 H 2.704465 2.104789 1.072809 2.435911 3.209687 15 H 3.400165 3.209687 2.435911 1.072809 2.104789 16 H 4.085801 3.406005 2.640014 1.072990 2.111265 6 7 8 9 10 6 C 0.000000 7 H 2.503114 0.000000 8 H 3.300155 2.433996 0.000000 9 H 2.138857 3.730341 3.143774 0.000000 10 H 1.077521 2.999510 4.056150 3.051202 0.000000 11 H 1.076363 2.541883 3.730341 2.433996 1.794996 12 H 2.392855 1.794996 3.051202 4.056150 2.271957 13 H 4.085801 4.246847 2.418367 3.732672 4.481022 14 H 3.400165 3.747696 3.041699 3.987145 3.372629 15 H 2.704465 4.406622 3.987145 3.041699 2.563612 16 H 3.395166 4.957041 3.732672 2.418367 3.773212 11 12 13 14 15 11 H 0.000000 12 H 2.999510 0.000000 13 H 4.957041 3.773212 0.000000 14 H 4.406622 2.563612 1.816221 0.000000 15 H 3.747696 3.372629 2.955410 2.113826 0.000000 16 H 4.246847 4.481022 2.571541 2.955410 1.816221 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5274579 3.7588645 2.3783693 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7932611291 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=4687208. SCF Done: E(RHF) = -231.611656135 A.U. after 11 cycles Convg = 0.3619D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 3.08D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-01 1.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-03 1.50D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-05 9.77D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-07 7.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-09 6.27D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-12 2.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.82D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 60.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013209922 -0.026517113 -0.012525970 2 6 0.002250770 -0.001580156 0.005952263 3 6 -0.012626367 0.024145323 0.005243387 4 6 0.010362017 -0.024598463 -0.007580180 5 6 0.001465204 0.000085531 0.006390474 6 6 -0.013110592 0.029292009 0.002156353 7 1 0.000501031 -0.000371159 -0.000039200 8 1 -0.000063084 0.000347332 0.000284465 9 1 0.000266937 -0.000352434 0.000100370 10 1 0.000008709 -0.001257436 -0.000397286 11 1 0.000049899 0.000585407 0.000212455 12 1 -0.000988876 0.000857809 0.000159195 13 1 -0.000377884 0.000768318 0.000248023 14 1 -0.000162685 -0.001345785 -0.000294362 15 1 -0.001145986 0.000739173 0.000254151 16 1 0.000360985 -0.000798355 -0.000164139 ------------------------------------------------------------------- Cartesian Forces: Max 0.029292009 RMS 0.008785690 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.012406( 1) 3 C 2 -0.009568( 2) 1 -0.033199( 16) 4 C 3 -0.004200( 3) 2 -0.127218( 17) 1 0.059482( 30) 0 5 C 4 -0.009323( 4) 3 -0.126892( 18) 2 -0.000116( 31) 0 6 C 5 0.012406( 5) 4 -0.032673( 19) 3 -0.055874( 32) 0 7 H 1 -0.000393( 6) 2 0.000545( 20) 3 -0.000715( 33) 0 8 H 2 0.000071( 7) 1 0.000577( 21) 6 -0.000625( 34) 0 9 H 5 0.000071( 8) 4 -0.000294( 22) 3 -0.000765( 35) 0 10 H 6 -0.000367( 9) 5 0.000041( 23) 4 0.002253( 36) 0 11 H 6 -0.000393( 10) 5 0.000545( 24) 4 0.000715( 37) 0 12 H 1 -0.000367( 11) 2 0.000041( 25) 3 -0.002253( 38) 0 13 H 3 0.000214( 12) 2 -0.000694( 26) 1 -0.001402( 39) 0 14 H 3 -0.000688( 13) 2 0.000090( 27) 1 -0.002140( 40) 0 15 H 4 -0.000688( 14) 3 -0.002372( 28) 2 -0.000591( 41) 0 16 H 4 0.000214( 15) 3 0.001756( 29) 2 0.000023( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.127217509 RMS 0.031490877 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 = 0.29079 NET REACTION COORDINATE UP TO THIS POINT = 0.87246 # 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 -0.852321 0.955830 -0.921029 2 6 0 -0.878828 1.027426 0.515771 3 6 0 0.246224 1.099598 1.234488 4 6 0 1.201588 -0.926123 0.701559 5 6 0 0.273225 -1.415349 -0.126876 6 6 0 -0.037717 -0.771429 -1.375439 7 1 0 -1.807492 0.958928 -1.419246 8 1 0 -1.777255 0.689014 1.001680 9 1 0 -0.469557 -2.083784 0.272209 10 1 0 0.811347 -0.410338 -1.933972 11 1 0 -0.757376 -1.267701 -2.005030 12 1 0 -0.139291 1.605363 -1.403679 13 1 0 0.240263 0.979875 2.300621 14 1 0 1.142210 1.514437 0.816134 15 1 0 2.011561 -0.328904 0.331185 16 1 0 1.315074 -1.299118 1.701061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438828 0.000000 3 C 2.423577 1.336976 0.000000 4 C 3.223830 2.859896 2.302233 0.000000 5 C 2.742266 2.776216 2.859896 1.336976 0.000000 6 C 1.963031 2.742266 3.223830 2.423577 1.438828 7 H 1.077302 2.147417 3.358547 4.135915 3.411275 8 H 2.150234 1.076011 2.077799 3.401800 3.147452 9 H 3.287793 3.147452 3.401800 2.077799 1.076011 10 H 2.379130 3.305314 3.555054 2.713733 2.136636 11 H 2.475512 3.411275 4.135915 3.358547 2.147417 12 H 1.078543 2.136636 2.713733 3.555054 3.305314 13 H 3.401962 2.107205 1.072850 2.667203 3.410415 14 H 2.703319 2.100475 1.072336 2.443970 3.198133 15 H 3.379409 3.198133 2.443970 1.072336 2.100475 16 H 4.081391 3.410415 2.667203 1.072850 2.107205 6 7 8 9 10 6 C 0.000000 7 H 2.475512 0.000000 8 H 3.287793 2.436113 0.000000 9 H 2.150234 3.729502 3.151287 0.000000 10 H 1.078543 2.999692 4.065401 3.050962 0.000000 11 H 1.077302 2.530566 3.729502 2.436113 1.789138 12 H 2.379130 1.789138 3.050962 4.065401 2.290846 13 H 4.081391 4.246310 2.417070 3.742233 4.493395 14 H 3.379409 3.742493 3.039577 3.980056 3.373027 15 H 2.703319 4.394051 3.980056 3.039577 2.564777 16 H 3.401962 4.958377 3.742233 2.417070 3.775862 11 12 13 14 15 11 H 0.000000 12 H 2.999692 0.000000 13 H 4.958377 3.775862 0.000000 14 H 4.394051 2.564777 1.817407 0.000000 15 H 3.742493 3.373027 2.954501 2.094959 0.000000 16 H 4.246310 4.493395 2.590077 2.954501 1.817407 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5221864 3.7593017 2.3772434 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7756167044 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=4687208. SCF Done: E(RHF) = -231.617224199 A.U. after 11 cycles Convg = 0.3460D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.81D+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= 5.56D-01 1.38D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.13D-03 1.66D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-05 1.09D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-07 9.03D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-09 6.47D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-12 3.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-14 2.07D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 59.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015324838 -0.030686837 -0.013690648 2 6 0.001826614 -0.002360349 0.005434417 3 6 -0.013387612 0.027217194 0.006416123 4 6 0.012331528 -0.027316794 -0.007930736 5 6 0.000517895 0.000414614 0.006164457 6 6 -0.014992818 0.033597686 0.003221391 7 1 0.000675118 -0.000745031 -0.000113009 8 1 -0.000172511 0.000487683 0.000248426 9 1 0.000290767 -0.000494637 -0.000010003 10 1 -0.000146178 -0.001117817 -0.000337230 11 1 -0.000123176 0.000947645 0.000332302 12 1 -0.000976923 0.000643667 0.000126183 13 1 -0.000567062 0.001354830 0.000401474 14 1 -0.000215849 -0.001226093 -0.000221224 15 1 -0.001079382 0.000604912 0.000260479 16 1 0.000694751 -0.001320674 -0.000302401 ------------------------------------------------------------------- Cartesian Forces: Max 0.033597686 RMS 0.009937790 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.013677( 1) 3 C 2 -0.010173( 2) 1 -0.039929( 16) 4 C 3 -0.006040( 3) 2 -0.152827( 17) 1 0.071157( 30) 0 5 C 4 -0.009808( 4) 3 -0.151423( 18) 2 -0.000381( 31) 0 6 C 5 0.013677( 5) 4 -0.038763( 19) 3 -0.066849( 32) 0 7 H 1 -0.000484( 6) 2 0.000823( 20) 3 -0.001394( 33) 0 8 H 2 0.000099( 7) 1 0.000465( 21) 6 -0.000933( 34) 0 9 H 5 0.000099( 8) 4 -0.000067( 22) 3 -0.001019( 35) 0 10 H 6 -0.000448( 9) 5 0.000208( 23) 4 0.001927( 36) 0 11 H 6 -0.000484( 10) 5 0.000823( 24) 4 0.001394( 37) 0 12 H 1 -0.000448( 11) 2 0.000208( 25) 3 -0.001927( 38) 0 13 H 3 0.000338( 12) 2 -0.001025( 26) 1 -0.002463( 39) 0 14 H 3 -0.000698( 13) 2 0.000085( 27) 1 -0.001874( 40) 0 15 H 4 -0.000698( 14) 3 -0.002079( 28) 2 -0.000512( 41) 0 16 H 4 0.000338( 15) 3 0.003010( 29) 2 -0.000135( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.152826514 RMS 0.037659337 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 = 0.29078 NET REACTION COORDINATE UP TO THIS POINT = 1.16325 # 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 -0.842570 0.936098 -0.929470 2 6 0 -0.877741 1.025784 0.518910 3 6 0 0.237761 1.116803 1.238655 4 6 0 1.209404 -0.943437 0.696645 5 6 0 0.273342 -1.414933 -0.123196 6 6 0 -0.047355 -0.750048 -1.373063 7 1 0 -1.802323 0.952136 -1.420563 8 1 0 -1.778971 0.692962 1.003199 9 1 0 -0.467507 -2.087822 0.271628 10 1 0 0.810937 -0.417176 -1.936887 11 1 0 -0.759200 -1.259664 -2.002446 12 1 0 -0.145114 1.610002 -1.403574 13 1 0 0.235415 0.991932 2.304155 14 1 0 1.141676 1.506709 0.814359 15 1 0 2.005226 -0.324333 0.332647 16 1 0 1.321379 -1.310711 1.698373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451580 0.000000 3 C 2.429102 1.330663 0.000000 4 C 3.222964 2.874995 2.341464 0.000000 5 C 2.724460 2.773877 2.874995 1.330663 0.000000 6 C 1.916307 2.724460 3.222964 2.429102 1.451580 7 H 1.078219 2.149844 3.355667 4.140805 3.405079 8 H 2.161290 1.075882 2.074196 3.420843 3.150235 9 H 3.275271 3.150235 3.420843 2.074196 1.075882 10 H 2.362271 3.311300 3.572910 2.714998 2.138691 11 H 2.445322 3.405079 4.140805 3.355667 2.149844 12 H 1.079521 2.138691 2.714998 3.572910 3.311300 13 H 3.409032 2.104130 1.072795 2.697850 3.418548 14 H 2.702549 2.096813 1.071969 2.453907 3.188889 15 H 3.360293 3.188889 2.453907 1.071969 2.096813 16 H 4.078773 3.418548 2.697850 1.072795 2.104130 6 7 8 9 10 6 C 0.000000 7 H 2.445322 0.000000 8 H 3.275271 2.437692 0.000000 9 H 2.161290 3.726471 3.160362 0.000000 10 H 1.079521 2.995118 4.072363 3.050084 0.000000 11 H 1.078219 2.513713 3.726471 2.437692 1.783092 12 H 2.362271 1.783092 3.050084 4.072363 2.303889 13 H 4.078773 4.245878 2.416530 3.756347 4.505912 14 H 3.360293 3.737587 3.037767 3.975510 3.373437 15 H 2.702549 4.381843 3.975510 3.037767 2.566267 16 H 3.409032 4.960419 3.756347 2.416530 3.778104 11 12 13 14 15 11 H 0.000000 12 H 2.995118 0.000000 13 H 4.960419 3.778104 0.000000 14 H 4.381843 2.566267 1.818185 0.000000 15 H 3.737587 3.373437 2.958316 2.080981 0.000000 16 H 4.245878 4.505912 2.616955 2.958316 1.818185 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5165490 3.7595100 2.3759381 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7645688627 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=4687208. SCF Done: E(RHF) = -231.623258300 A.U. after 11 cycles Convg = 0.2990D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.52D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.35D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.21D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-07 9.88D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-09 5.91D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-12 3.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-14 1.99D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 58.28 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 0.016271489 -0.032452240 -0.013536596 2 6 0.001294879 -0.003064445 0.004288283 3 6 -0.013221916 0.028417450 0.007089495 4 6 0.013446029 -0.028128351 -0.007786634 5 6 -0.000565077 0.000879344 0.005325819 6 6 -0.015631811 0.035194430 0.004259961 7 1 0.000819563 -0.001132999 -0.000187749 8 1 -0.000278520 0.000598995 0.000154733 9 1 0.000284555 -0.000594930 -0.000159366 10 1 -0.000337886 -0.000821409 -0.000217888 11 1 -0.000326156 0.001296346 0.000451365 12 1 -0.000863221 0.000292496 0.000075159 13 1 -0.000772476 0.001984585 0.000539405 14 1 -0.000272785 -0.000956199 -0.000083392 15 1 -0.000893135 0.000359170 0.000262657 16 1 0.001046468 -0.001872243 -0.000475253 ------------------------------------------------------------------- Cartesian Forces: Max 0.035194430 RMS 0.010352830 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.013649( 1) 3 C 2 -0.010069( 2) 1 -0.043893( 16) 4 C 3 -0.007174( 3) 2 -0.167792( 17) 1 0.077877( 30) 0 5 C 4 -0.009604( 4) 3 -0.165152( 18) 2 -0.000692( 31) 0 6 C 5 0.013649( 5) 4 -0.042067( 19) 3 -0.073096( 32) 0 7 H 1 -0.000549( 6) 2 0.001073( 20) 3 -0.002094( 33) 0 8 H 2 0.000108( 7) 1 0.000241( 21) 6 -0.001190( 34) 0 9 H 5 0.000108( 8) 4 0.000243( 22) 3 -0.001190( 35) 0 10 H 6 -0.000515( 9) 5 0.000402( 23) 4 0.001297( 36) 0 11 H 6 -0.000549( 10) 5 0.001073( 24) 4 0.002094( 37) 0 12 H 1 -0.000515( 11) 2 0.000402( 25) 3 -0.001297( 38) 0 13 H 3 0.000445( 12) 2 -0.001387( 26) 1 -0.003598( 39) 0 14 H 3 -0.000659( 13) 2 0.000097( 27) 1 -0.001330( 40) 0 15 H 4 -0.000659( 14) 3 -0.001486( 28) 2 -0.000328( 41) 0 16 H 4 0.000445( 15) 3 0.004356( 29) 2 -0.000298( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.167792353 RMS 0.041176147 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 = 0.29078 NET REACTION COORDINATE UP TO THIS POINT = 1.45402 # 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 -0.832709 0.916279 -0.937373 2 6 0 -0.877009 1.023781 0.521186 3 6 0 0.229749 1.134034 1.243032 4 6 0 1.217576 -0.960520 0.691994 5 6 0 0.272797 -1.414228 -0.120208 6 6 0 -0.056882 -0.728759 -1.370151 7 1 0 -1.796305 0.942858 -1.422290 8 1 0 -1.781347 0.697526 1.003911 9 1 0 -0.465595 -2.092349 0.269948 10 1 0 0.808969 -0.421603 -1.938681 11 1 0 -0.762363 -1.249478 -1.999052 12 1 0 -0.149982 1.611723 -1.403751 13 1 0 0.229136 1.008258 2.308440 14 1 0 1.140526 1.501233 0.813830 15 1 0 2.000371 -0.321954 0.334184 16 1 0 1.330008 -1.325995 1.694342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463186 0.000000 3 C 2.435241 1.325945 0.000000 4 C 3.221937 2.890314 2.380463 0.000000 5 C 2.705765 2.770799 2.890314 1.325945 0.000000 6 C 1.869588 2.705765 3.221937 2.435241 1.463186 7 H 1.079059 2.151454 3.353414 4.144457 3.395947 8 H 2.171715 1.075775 2.071768 3.440922 3.153197 9 H 3.262551 3.153197 3.440922 2.071768 1.075775 10 H 2.342575 3.314002 3.588704 2.716218 2.140007 11 H 2.413010 3.395947 4.144457 3.353414 2.151454 12 H 1.080402 2.140007 2.716218 3.588704 3.314002 13 H 3.416324 2.101921 1.072807 2.732398 3.430549 14 H 2.702321 2.093812 1.071711 2.465970 3.182026 15 H 3.343116 3.182026 2.465970 1.071711 2.093812 16 H 4.078120 3.430549 2.732398 1.072807 2.101921 6 7 8 9 10 6 C 0.000000 7 H 2.413010 0.000000 8 H 3.262551 2.438619 0.000000 9 H 2.171715 3.721148 3.170695 0.000000 10 H 1.080402 2.985945 4.076890 3.048597 0.000000 11 H 1.079059 2.491592 3.721148 2.438619 1.777106 12 H 2.342575 1.777106 3.048597 4.076890 2.310878 13 H 4.078120 4.245590 2.416689 3.775164 4.518710 14 H 3.343116 3.733228 3.036349 3.973571 3.373951 15 H 2.702321 4.370321 3.973571 3.036349 2.568128 16 H 3.416324 4.963359 3.775164 2.416689 3.779981 11 12 13 14 15 11 H 0.000000 12 H 2.985945 0.000000 13 H 4.963359 3.779981 0.000000 14 H 4.370321 2.568128 1.818657 0.000000 15 H 3.733228 3.373951 2.967225 2.072053 0.000000 16 H 4.245590 4.518710 2.652880 2.967225 1.818657 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5112130 3.7589934 2.3744122 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7649443434 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=4687208. SCF Done: E(RHF) = -231.629401260 A.U. after 11 cycles Convg = 0.2415D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D+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= 5.45D-01 1.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-03 1.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 1.00D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 5.81D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-12 3.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.92D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 57.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016208902 -0.032180625 -0.012435319 2 6 0.000868034 -0.003604119 0.002956986 3 6 -0.012646464 0.028352531 0.007286319 4 6 0.013813698 -0.027752694 -0.007473902 5 6 -0.001494786 0.001405925 0.004275033 6 6 -0.015262917 0.034551147 0.005120545 7 1 0.000908536 -0.001442150 -0.000241727 8 1 -0.000361295 0.000672540 0.000030179 9 1 0.000260066 -0.000644972 -0.000316434 10 1 -0.000507039 -0.000474202 -0.000088241 11 1 -0.000503958 0.001552854 0.000546202 12 1 -0.000695657 -0.000074262 0.000016976 13 1 -0.000978888 0.002571233 0.000638586 14 1 -0.000316787 -0.000627369 0.000082114 15 1 -0.000650053 0.000079277 0.000268019 16 1 0.001358608 -0.002385113 -0.000665335 ------------------------------------------------------------------- Cartesian Forces: Max 0.034551147 RMS 0.010216102 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.012660( 1) 3 C 2 -0.009590( 2) 1 -0.045124( 16) 4 C 3 -0.007197( 3) 2 -0.172324( 17) 1 0.079800( 30) 0 5 C 4 -0.009055( 4) 3 -0.168500( 18) 2 -0.001015( 31) 0 6 C 5 0.012660( 5) 4 -0.042729( 19) 3 -0.074731( 32) 0 7 H 1 -0.000581( 6) 2 0.001235( 20) 3 -0.002649( 33) 0 8 H 2 0.000095( 7) 1 -0.000031( 21) 6 -0.001368( 34) 0 9 H 5 0.000095( 8) 4 0.000568( 22) 3 -0.001272( 35) 0 10 H 6 -0.000548( 9) 5 0.000573( 23) 4 0.000590( 36) 0 11 H 6 -0.000581( 10) 5 0.001235( 24) 4 0.002649( 37) 0 12 H 1 -0.000548( 11) 2 0.000573( 25) 3 -0.000590( 38) 0 13 H 3 0.000515( 12) 2 -0.001757( 26) 1 -0.004654( 39) 0 14 H 3 -0.000591( 13) 2 0.000135( 27) 1 -0.000683( 40) 0 15 H 4 -0.000591( 14) 3 -0.000787( 28) 2 -0.000086( 41) 0 16 H 4 0.000515( 15) 3 0.005620( 29) 2 -0.000419( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.172324483 RMS 0.042125743 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 = 0.29078 NET REACTION COORDINATE UP TO THIS POINT = 1.74480 # 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 -0.822891 0.896671 -0.944595 2 6 0 -0.876503 1.021452 0.522682 3 6 0 0.221984 1.151408 1.247531 4 6 0 1.226037 -0.977552 0.687442 5 6 0 0.271715 -1.413190 -0.117827 6 6 0 -0.066152 -0.707894 -1.366725 7 1 0 -1.789655 0.931512 -1.424294 8 1 0 -1.784288 0.702618 1.003710 9 1 0 -0.463843 -2.097208 0.267129 10 1 0 0.805686 -0.423726 -1.939481 11 1 0 -0.766674 -1.237583 -1.994941 12 1 0 -0.153838 1.610816 -1.404232 13 1 0 0.221191 1.029023 2.313395 14 1 0 1.138875 1.498000 0.814611 15 1 0 1.997078 -0.321705 0.335881 16 1 0 1.340916 -1.345204 1.688781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473548 0.000000 3 C 2.441735 1.322486 0.000000 4 C 3.220925 2.905828 2.419565 0.000000 5 C 2.686478 2.766973 2.905828 1.322486 0.000000 6 C 1.823589 2.686478 3.220925 2.441735 1.473548 7 H 1.079795 2.152359 3.351670 4.147089 3.384335 8 H 2.181245 1.075694 2.070263 3.461944 3.156206 9 H 3.249692 3.156206 3.461944 2.070263 1.075694 10 H 2.320670 3.313690 3.602610 2.717378 2.140698 11 H 2.379375 3.384335 4.147089 3.351670 2.152359 12 H 1.081158 2.140698 2.717378 3.602610 3.313690 13 H 3.423759 2.100392 1.072868 2.771242 3.446418 14 H 2.702763 2.091427 1.071556 2.480348 3.177488 15 H 3.328105 3.177488 2.480348 1.071556 2.091427 16 H 4.079550 3.446418 2.771242 1.072868 2.100392 6 7 8 9 10 6 C 0.000000 7 H 2.379375 0.000000 8 H 3.249692 2.438775 0.000000 9 H 2.181245 3.713735 3.182004 0.000000 10 H 1.081158 2.972857 4.079092 3.046535 0.000000 11 H 1.079795 2.465177 3.713735 2.438775 1.771371 12 H 2.320670 1.771371 3.046535 4.079092 2.312258 13 H 4.079550 4.245389 2.417387 3.798657 4.532005 14 H 3.328105 3.729596 3.035337 3.974161 3.374769 15 H 2.702763 4.359829 3.974161 3.035337 2.570427 16 H 3.423759 4.967408 3.798657 2.417387 3.781518 11 12 13 14 15 11 H 0.000000 12 H 2.972857 0.000000 13 H 4.967408 3.781518 0.000000 14 H 4.359829 2.570427 1.818911 0.000000 15 H 3.729596 3.374769 2.981409 2.068095 0.000000 16 H 4.245389 4.532005 2.698310 2.981409 1.818911 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5068213 3.7569671 2.3725012 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7780179036 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=4687208. SCF Done: E(RHF) = -231.635390791 A.U. after 11 cycles Convg = 0.1999D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D+01 2.10D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-01 1.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.57D-03 1.81D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-07 9.49D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 5.27D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-12 2.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.77D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015295811 -0.030208794 -0.010718816 2 6 0.000601136 -0.003921069 0.001719072 3 6 -0.011946604 0.027493235 0.007098833 4 6 0.013608990 -0.026693977 -0.007156795 5 6 -0.002139046 0.001889121 0.003247623 6 6 -0.014091806 0.032103707 0.005674422 7 1 0.000928959 -0.001610022 -0.000257695 8 1 -0.000412405 0.000707883 -0.000099289 9 1 0.000227495 -0.000648939 -0.000456244 10 1 -0.000617463 -0.000161413 0.000022953 11 1 -0.000616228 0.001666339 0.000604253 12 1 -0.000518270 -0.000371737 -0.000032379 13 1 -0.001172906 0.003055208 0.000685315 14 1 -0.000344085 -0.000300660 0.000248525 15 1 -0.000397395 -0.000187623 0.000278263 16 1 0.001593817 -0.002811259 -0.000858041 ------------------------------------------------------------------- Cartesian Forces: Max 0.032103707 RMS 0.009672062 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.011009( 1) 3 C 2 -0.008878( 2) 1 -0.043763( 16) 4 C 3 -0.005860( 3) 2 -0.166974( 17) 1 0.077206( 30) 0 5 C 4 -0.008307( 4) 3 -0.162147( 18) 2 -0.001326( 31) 0 6 C 5 0.011009( 5) 4 -0.040956( 19) 3 -0.072005( 32) 0 7 H 1 -0.000581( 6) 2 0.001272( 20) 3 -0.002947( 33) 0 8 H 2 0.000066( 7) 1 -0.000297( 21) 6 -0.001461( 34) 0 9 H 5 0.000066( 8) 4 0.000854( 22) 3 -0.001277( 35) 0 10 H 6 -0.000543( 9) 5 0.000682( 23) 4 -0.000024( 36) 0 11 H 6 -0.000581( 10) 5 0.001272( 24) 4 0.002947( 37) 0 12 H 1 -0.000543( 11) 2 0.000682( 25) 3 0.000024( 38) 0 13 H 3 0.000539( 12) 2 -0.002113( 26) 1 -0.005523( 39) 0 14 H 3 -0.000511( 13) 2 0.000195( 27) 1 -0.000047( 40) 0 15 H 4 -0.000511( 14) 3 -0.000105( 28) 2 0.000172( 41) 0 16 H 4 0.000539( 15) 3 0.006679( 29) 2 -0.000472( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.166973783 RMS 0.040662597 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 = 0.29078 NET REACTION COORDINATE UP TO THIS POINT = 2.03559 # 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 -0.813293 0.877633 -0.951010 2 6 0 -0.876122 1.018847 0.523501 3 6 0 0.214242 1.169133 1.252095 4 6 0 1.234782 -0.994785 0.682809 5 6 0 0.270220 -1.411817 -0.115961 6 6 0 -0.074994 -0.687831 -1.362853 7 1 0 -1.782653 0.918759 -1.426348 8 1 0 -1.787699 0.708167 1.002555 9 1 0 -0.462249 -2.102272 0.263182 10 1 0 0.801426 -0.423888 -1.939449 11 1 0 -0.771791 -1.224639 -1.990235 12 1 0 -0.156743 1.607780 -1.404956 13 1 0 0.211307 1.054374 2.318898 14 1 0 1.136798 1.496964 0.816757 15 1 0 1.995372 -0.323527 0.337821 16 1 0 1.354006 -1.368566 1.681468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482589 0.000000 3 C 2.448361 1.319973 0.000000 4 C 3.220237 2.921645 2.459294 0.000000 5 C 2.667000 2.762452 2.921645 1.319973 0.000000 6 C 1.779151 2.667000 3.220237 2.448361 1.482589 7 H 1.080415 2.152609 3.350274 4.149110 3.370903 8 H 2.189657 1.075634 2.069427 3.483917 3.159184 9 H 3.236870 3.159184 3.483917 2.069427 1.075634 10 H 2.297452 3.310857 3.615031 2.718448 2.140863 11 H 2.345477 3.370903 4.149110 3.350274 2.152609 12 H 1.081776 2.140863 2.718448 3.615031 3.310857 13 H 3.431230 2.099337 1.072962 2.814843 3.466137 14 H 2.703965 2.089603 1.071495 2.497269 3.175205 15 H 3.315489 3.175205 2.497269 1.071495 2.089603 16 H 4.083202 3.466137 2.814843 1.072962 2.099337 6 7 8 9 10 6 C 0.000000 7 H 2.345477 0.000000 8 H 3.236870 2.438020 0.000000 9 H 2.189657 3.704673 3.194066 0.000000 10 H 1.081776 2.956930 4.079277 3.043917 0.000000 11 H 1.080415 2.435973 3.704673 2.438020 1.766010 12 H 2.297452 1.766010 3.043917 4.079277 2.308992 13 H 4.083202 4.245131 2.418397 3.826756 4.546099 14 H 3.315489 3.726800 3.034700 3.977172 3.376214 15 H 2.703965 4.350752 3.977172 3.034700 2.573235 16 H 3.431230 4.972827 3.826756 2.418397 3.782698 11 12 13 14 15 11 H 0.000000 12 H 2.956930 0.000000 13 H 4.972827 3.782698 0.000000 14 H 4.350752 2.573235 1.819023 0.000000 15 H 3.726800 3.376214 3.001027 2.068989 0.000000 16 H 4.245131 4.546099 2.753673 3.001027 1.819023 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5039319 3.7522944 2.3698838 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7991969444 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=4687208. SCF Done: E(RHF) = -231.641029525 A.U. after 11 cycles Convg = 0.1921D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D+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= 5.34D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-03 1.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.73D-05 1.16D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 9.76D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-09 5.58D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-12 3.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.92D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013675325 -0.026827285 -0.008647226 2 6 0.000456241 -0.003974799 0.000721978 3 6 -0.011240570 0.026153599 0.006640320 4 6 0.013005487 -0.025256913 -0.006884811 5 6 -0.002464836 0.002218955 0.002351437 6 6 -0.012286805 0.028221931 0.005835180 7 1 0.000879148 -0.001611692 -0.000229673 8 1 -0.000431444 0.000707908 -0.000212930 9 1 0.000193199 -0.000616564 -0.000561374 10 1 -0.000652840 0.000065532 0.000103501 11 1 -0.000644719 0.001619465 0.000620383 12 1 -0.000360259 -0.000554847 -0.000059709 13 1 -0.001341639 0.003401265 0.000675065 14 1 -0.000357583 -0.000006563 0.000398591 15 1 -0.000162646 -0.000419902 0.000289849 16 1 0.001733941 -0.003120089 -0.001040580 ------------------------------------------------------------------- Cartesian Forces: Max 0.028221931 RMS 0.008829835 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.008937( 1) 3 C 2 -0.007960( 2) 1 -0.040050( 16) 4 C 3 -0.003083( 3) 2 -0.152583( 17) 1 0.070495( 30) 0 5 C 4 -0.007383( 4) 3 -0.147005( 18) 2 -0.001604( 31) 0 6 C 5 0.008937( 5) 4 -0.037016( 19) 3 -0.065314( 32) 0 7 H 1 -0.000551( 6) 2 0.001173( 20) 3 -0.002944( 33) 0 8 H 2 0.000029( 7) 1 -0.000519( 21) 6 -0.001474( 34) 0 9 H 5 0.000029( 8) 4 0.001067( 22) 3 -0.001220( 35) 0 10 H 6 -0.000506( 9) 5 0.000704( 23) 4 -0.000452( 36) 0 11 H 6 -0.000551( 10) 5 0.001173( 24) 4 0.002944( 37) 0 12 H 1 -0.000506( 11) 2 0.000704( 25) 3 0.000452( 38) 0 13 H 3 0.000514( 12) 2 -0.002431( 26) 1 -0.006142( 39) 0 14 H 3 -0.000430( 13) 2 0.000261( 27) 1 0.000520( 40) 0 15 H 4 -0.000430( 14) 3 0.000498( 28) 2 0.000415( 41) 0 16 H 4 0.000514( 15) 3 0.007459( 29) 2 -0.000450( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.152582994 RMS 0.037007162 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 = 0.29077 NET REACTION COORDINATE UP TO THIS POINT = 2.32636 # 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 -0.804140 0.859631 -0.956487 2 6 0 -0.875808 1.016051 0.523763 3 6 0 0.206287 1.187500 1.256701 4 6 0 1.243864 -1.012544 0.677911 5 6 0 0.268434 -1.410161 -0.114527 6 6 0 -0.083192 -0.669042 -1.358653 7 1 0 -1.775639 0.905431 -1.428167 8 1 0 -1.791499 0.714117 1.000460 9 1 0 -0.460798 -2.107457 0.258158 10 1 0 0.796602 -0.422602 -1.938747 11 1 0 -0.777274 -1.211466 -1.985083 12 1 0 -0.158832 1.603266 -1.405779 13 1 0 0.199160 1.084500 2.324796 14 1 0 1.134314 1.498141 0.820341 15 1 0 1.995292 -0.327447 0.340063 16 1 0 1.369176 -1.396362 1.672128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490217 0.000000 3 C 2.454926 1.318150 0.000000 4 C 3.220345 2.938021 2.500352 0.000000 5 C 2.647880 2.757391 2.938021 1.318150 0.000000 6 C 1.737339 2.647880 3.220345 2.454926 1.490217 7 H 1.080920 2.152200 3.349046 4.151095 3.356464 8 H 2.196747 1.075591 2.069033 3.506969 3.162132 9 H 3.224416 3.162132 3.506969 2.069033 1.075591 10 H 2.274056 3.306150 3.626539 2.719370 2.140563 11 H 2.312612 3.356464 4.151095 3.349046 2.152200 12 H 1.082256 2.140563 2.719370 3.626539 3.306150 13 H 3.438604 2.098561 1.073073 2.863779 3.489760 14 H 2.705996 2.088291 1.071514 2.517107 3.175207 15 H 3.305604 3.175207 2.517107 1.071514 2.088291 16 H 4.089306 3.489760 2.863779 1.073073 2.098561 6 7 8 9 10 6 C 0.000000 7 H 2.312612 0.000000 8 H 3.224416 2.436203 0.000000 9 H 2.196747 3.694589 3.206720 0.000000 10 H 1.082256 2.939521 4.077908 3.040753 0.000000 11 H 1.080920 2.405855 3.694589 2.436203 1.761119 12 H 2.274056 1.761119 3.040753 4.077908 2.302400 13 H 4.089306 4.244600 2.419457 3.859420 4.561369 14 H 3.305604 3.724905 3.034389 3.982558 3.378737 15 H 2.705996 4.343563 3.982558 3.034389 2.576604 16 H 3.438604 4.979953 3.859420 2.419457 3.783446 11 12 13 14 15 11 H 0.000000 12 H 2.939521 0.000000 13 H 4.979953 3.783446 0.000000 14 H 4.343563 2.576604 1.819065 0.000000 15 H 3.724905 3.378737 3.026358 2.074782 0.000000 16 H 4.244600 4.561369 2.819501 3.026358 1.819065 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5030033 3.7434126 2.3660503 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8160265472 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=4687208. SCF Done: E(RHF) = -231.646170261 A.U. after 11 cycles Convg = 0.1996D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D+01 1.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-01 1.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.65D-03 1.78D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-07 9.49D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-09 5.32D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-12 2.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.90D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011500039 -0.022342743 -0.006431346 2 6 0.000360099 -0.003734627 0.000036792 3 6 -0.010554674 0.024520914 0.006016137 4 6 0.012142949 -0.023606353 -0.006645234 5 6 -0.002484115 0.002296147 0.001623374 6 6 -0.010012303 0.023271293 0.005568842 7 1 0.000767299 -0.001456348 -0.000164534 8 1 -0.000422455 0.000676336 -0.000295627 9 1 0.000160149 -0.000558996 -0.000620620 10 1 -0.000611912 0.000187893 0.000151397 11 1 -0.000592090 0.001426055 0.000593772 12 1 -0.000234869 -0.000611576 -0.000058928 13 1 -0.001471241 0.003589867 0.000609747 14 1 -0.000362816 0.000245801 0.000521275 15 1 0.000041786 -0.000612103 0.000295577 16 1 0.001774154 -0.003291559 -0.001200626 ------------------------------------------------------------------- Cartesian Forces: Max 0.024520914 RMS 0.007787650 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.006655( 1) 3 C 2 -0.006830( 2) 1 -0.034376( 16) 4 C 3 0.001009( 3) 2 -0.130490( 17) 1 0.060303( 30) 0 5 C 4 -0.006276( 4) 3 -0.124440( 18) 2 -0.001826( 31) 0 6 C 5 0.006655( 5) 4 -0.031305( 19) 3 -0.055301( 32) 0 7 H 1 -0.000496( 6) 2 0.000957( 20) 3 -0.002657( 33) 0 8 H 2 -0.000006( 7) 1 -0.000671( 21) 6 -0.001415( 34) 0 9 H 5 -0.000006( 8) 4 0.001186( 22) 3 -0.001117( 35) 0 10 H 6 -0.000444( 9) 5 0.000633( 23) 4 -0.000661( 36) 0 11 H 6 -0.000496( 10) 5 0.000957( 24) 4 0.002657( 37) 0 12 H 1 -0.000444( 11) 2 0.000633( 25) 3 0.000661( 38) 0 13 H 3 0.000442( 12) 2 -0.002685( 26) 1 -0.006476( 39) 0 14 H 3 -0.000353( 13) 2 0.000314( 27) 1 0.000998( 40) 0 15 H 4 -0.000353( 14) 3 0.001007( 28) 2 0.000618( 41) 0 16 H 4 0.000442( 15) 3 0.007911( 29) 2 -0.000364( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.130490161 RMS 0.031504667 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 = 0.29073 NET REACTION COORDINATE UP TO THIS POINT = 2.61709 # 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 -0.795726 0.843286 -0.960878 2 6 0 -0.875559 1.013208 0.523613 3 6 0 0.197882 1.206853 1.261349 4 6 0 1.253380 -1.031189 0.672563 5 6 0 0.266492 -1.408359 -0.113455 6 6 0 -0.090456 -0.652146 -1.354298 7 1 0 -1.769001 0.892496 -1.429454 8 1 0 -1.795617 0.720397 0.997513 9 1 0 -0.459478 -2.112707 0.252177 10 1 0 0.791706 -0.420487 -1.937521 11 1 0 -0.782616 -1.199001 -1.979687 12 1 0 -0.160261 1.598032 -1.406487 13 1 0 0.184411 1.119572 2.330901 14 1 0 1.131369 1.501694 0.825452 15 1 0 1.996938 -0.333628 0.342613 16 1 0 1.386291 -1.428854 1.660459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496316 0.000000 3 C 2.461246 1.316826 0.000000 4 C 3.221898 2.955355 2.543536 0.000000 5 C 2.629893 2.752112 2.955355 1.316826 0.000000 6 C 1.699560 2.629893 3.221898 2.461246 1.496316 7 H 1.081317 2.151111 3.347816 4.153772 3.342008 8 H 2.202312 1.075559 2.068886 3.531293 3.165145 9 H 3.212859 3.165145 3.531293 2.068886 1.075559 10 H 2.251865 3.300369 3.637806 2.720043 2.139849 11 H 2.282341 3.342008 4.153772 3.347816 2.151111 12 H 1.082601 2.139849 2.720043 3.637806 3.300369 13 H 3.445695 2.097890 1.073192 2.918656 3.517392 14 H 2.708906 2.087459 1.071604 2.540424 3.177729 15 H 3.298968 3.177729 2.540424 1.071604 2.087459 16 H 4.098198 3.517392 2.918656 1.073192 2.097890 6 7 8 9 10 6 C 0.000000 7 H 2.282341 0.000000 8 H 3.212859 2.433207 0.000000 9 H 2.202312 3.684288 3.219825 0.000000 10 H 1.082601 2.922204 4.075572 3.037079 0.000000 11 H 1.081317 2.376988 3.684288 2.433207 1.756801 12 H 2.251865 1.756801 3.037079 4.075572 2.294049 13 H 4.098198 4.243542 2.420284 3.896577 4.578211 14 H 3.298968 3.723958 3.034350 3.990405 3.382923 15 H 2.708906 4.338881 3.990405 3.034350 2.580531 16 H 3.445695 4.989197 3.896577 2.420284 3.783622 11 12 13 14 15 11 H 0.000000 12 H 2.922204 0.000000 13 H 4.989197 3.783622 0.000000 14 H 4.338881 2.580531 1.819101 0.000000 15 H 3.723958 3.382923 3.057831 2.085845 0.000000 16 H 4.243542 4.578211 2.896287 3.057831 1.819101 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5043844 3.7283126 2.3602907 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8064942930 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=4687208. SCF Done: E(RHF) = -231.650719405 A.U. after 11 cycles Convg = 0.2148D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D+01 1.92D+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 1.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-03 1.76D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.13D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-07 9.17D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.96D-10 5.61D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.89D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.89D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008982669 -0.017185824 -0.004272591 2 6 0.000238659 -0.003183435 -0.000309006 3 6 -0.009875017 0.022698988 0.005314921 4 6 0.011123327 -0.021825184 -0.006398544 5 6 -0.002227650 0.002046040 0.001066770 6 6 -0.007482031 0.017725364 0.004911881 7 1 0.000611810 -0.001182396 -0.000080229 8 1 -0.000391917 0.000617350 -0.000337183 9 1 0.000129110 -0.000487418 -0.000627826 10 1 -0.000506477 0.000213978 0.000170233 11 1 -0.000477775 0.001127922 0.000527572 12 1 -0.000143079 -0.000556560 -0.000032480 13 1 -0.001546255 0.003610548 0.000496712 14 1 -0.000365625 0.000458402 0.000608152 15 1 0.000211889 -0.000766140 0.000285998 16 1 0.001718362 -0.003311635 -0.001324383 ------------------------------------------------------------------- Cartesian Forces: Max 0.022698988 RMS 0.006660633 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.004385( 1) 3 C 2 -0.005522( 2) 1 -0.027386( 16) 4 C 3 0.005997( 3) 2 -0.102970( 17) 1 0.047708( 30) 0 5 C 4 -0.005015( 4) 3 -0.096736( 18) 2 -0.001964( 31) 0 6 C 5 0.004385( 5) 4 -0.024463( 19) 3 -0.043063( 32) 0 7 H 1 -0.000419( 6) 2 0.000671( 20) 3 -0.002156( 33) 0 8 H 2 -0.000031( 7) 1 -0.000740( 21) 6 -0.001296( 34) 0 9 H 5 -0.000031( 8) 4 0.001204( 22) 3 -0.000984( 35) 0 10 H 6 -0.000363( 9) 5 0.000481( 23) 4 -0.000673( 36) 0 11 H 6 -0.000419( 10) 5 0.000671( 24) 4 0.002156( 37) 0 12 H 1 -0.000363( 11) 2 0.000481( 25) 3 0.000673( 38) 0 13 H 3 0.000331( 12) 2 -0.002845( 26) 1 -0.006505( 39) 0 14 H 3 -0.000282( 13) 2 0.000334( 27) 1 0.001386( 40) 0 15 H 4 -0.000282( 14) 3 0.001427( 28) 2 0.000760( 41) 0 16 H 4 0.000331( 15) 3 0.008003( 29) 2 -0.000232( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.102970285 RMS 0.024741509 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 2.90774 # 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 -0.788415 0.829362 -0.964026 2 6 0 -0.875448 1.010574 0.523240 3 6 0 0.188840 1.227474 1.266038 4 6 0 1.263412 -1.051011 0.666611 5 6 0 0.264570 -1.406681 -0.112694 6 6 0 -0.096436 -0.637888 -1.350032 7 1 0 -1.763158 0.881008 -1.429971 8 1 0 -1.799973 0.726875 0.993919 9 1 0 -0.458294 -2.117977 0.245492 10 1 0 0.787303 -0.418209 -1.935905 11 1 0 -0.787274 -1.188223 -1.974347 12 1 0 -0.161174 1.592909 -1.406818 13 1 0 0.166865 1.159434 2.336962 14 1 0 1.127837 1.507957 0.832130 15 1 0 2.000479 -0.342362 0.345347 16 1 0 1.405062 -1.465997 1.646261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500791 0.000000 3 C 2.467125 1.315866 0.000000 4 C 3.225644 2.974123 2.589501 0.000000 5 C 2.614084 2.747212 2.974123 1.315866 0.000000 6 C 1.667531 2.614084 3.225644 2.467125 1.500791 7 H 1.081617 2.149384 3.346461 4.157942 3.328726 8 H 2.206196 1.075533 2.068823 3.557013 3.168437 9 H 3.202924 3.168437 3.557013 2.068823 1.075533 10 H 2.232458 3.294473 3.649502 2.720333 2.138791 11 H 2.256413 3.328726 4.157942 3.346461 2.149384 12 H 1.082820 2.138791 2.720333 3.649502 3.294473 13 H 3.452250 2.097180 1.073309 2.979691 3.548987 14 H 2.712691 2.087092 1.071757 2.567897 3.183243 15 H 3.296259 3.183243 2.567897 1.071757 2.087092 16 H 4.110185 3.548987 2.979691 1.073309 2.097180 6 7 8 9 10 6 C 0.000000 7 H 2.256413 0.000000 8 H 3.202924 2.429064 0.000000 9 H 2.206196 3.674746 3.233176 0.000000 10 H 1.082820 2.906679 4.072969 3.033021 0.000000 11 H 1.081617 2.351682 3.674746 2.429064 1.753195 12 H 2.232458 1.753195 3.033021 4.072969 2.285636 13 H 4.110185 4.241733 2.420605 3.937829 4.596879 14 H 3.296259 3.723979 3.034525 4.000919 3.389409 15 H 2.712691 4.337436 4.000919 3.034525 2.584890 16 H 3.452250 5.000926 3.937829 2.420605 3.783041 11 12 13 14 15 11 H 0.000000 12 H 2.906679 0.000000 13 H 5.000926 3.783041 0.000000 14 H 4.337436 2.584890 1.819191 0.000000 15 H 3.723979 3.389409 3.095814 2.102889 0.000000 16 H 4.241733 4.596879 2.983805 3.095814 1.819191 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5082533 3.7048002 2.3517763 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7397197579 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=4687208. SCF Done: E(RHF) = -231.654651897 A.U. after 11 cycles Convg = 0.2253D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 1.88D+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= 5.23D-01 1.44D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-05 1.10D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 8.83D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.92D-10 5.96D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-12 2.82D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.90D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006441825 -0.012002980 -0.002387071 2 6 0.000039783 -0.002342659 -0.000331511 3 6 -0.009178621 0.020753356 0.004608874 4 6 0.010023411 -0.019961979 -0.006102559 5 6 -0.001748366 0.001448873 0.000665969 6 6 -0.005000711 0.012259382 0.003995897 7 1 0.000441963 -0.000852907 -0.000001146 8 1 -0.000348421 0.000537032 -0.000333404 9 1 0.000099698 -0.000413145 -0.000583378 10 1 -0.000362094 0.000173409 0.000167485 11 1 -0.000333318 0.000790973 0.000431328 12 1 -0.000078576 -0.000427754 0.000009330 13 1 -0.001551815 0.003463245 0.000351884 14 1 -0.000370446 0.000635484 0.000651456 15 1 0.000346365 -0.000884418 0.000251599 16 1 0.001579323 -0.003175912 -0.001394753 ------------------------------------------------------------------- Cartesian Forces: Max 0.020753356 RMS 0.005590846 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.002379( 1) 3 C 2 -0.004150( 2) 1 -0.020088( 16) 4 C 3 0.011095( 3) 2 -0.073684( 17) 1 0.034437( 30) 0 5 C 4 -0.003707( 4) 3 -0.067548( 18) 2 -0.001991( 31) 0 6 C 5 0.002379( 5) 4 -0.017468( 19) 3 -0.030327( 32) 0 7 H 1 -0.000331( 6) 2 0.000385( 20) 3 -0.001555( 33) 0 8 H 2 -0.000040( 7) 1 -0.000722( 21) 6 -0.001132( 34) 0 9 H 5 -0.000040( 8) 4 0.001123( 22) 3 -0.000836( 35) 0 10 H 6 -0.000273( 9) 5 0.000284( 23) 4 -0.000549( 36) 0 11 H 6 -0.000331( 10) 5 0.000385( 24) 4 0.001555( 37) 0 12 H 1 -0.000273( 11) 2 0.000284( 25) 3 0.000549( 38) 0 13 H 3 0.000195( 12) 2 -0.002877( 26) 1 -0.006231( 39) 0 14 H 3 -0.000213( 13) 2 0.000301( 27) 1 0.001685( 40) 0 15 H 4 -0.000213( 14) 3 0.001765( 28) 2 0.000823( 41) 0 16 H 4 0.000195( 15) 3 0.007724( 29) 2 -0.000084( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.073683693 RMS 0.017660398 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 = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 3.19826 # 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 -0.782523 0.818528 -0.965856 2 6 0 -0.875619 1.008532 0.522892 3 6 0 0.179094 1.249402 1.270733 4 6 0 1.273938 -1.072067 0.659999 5 6 0 0.262900 -1.405544 -0.112206 6 6 0 -0.100836 -0.626898 -1.346120 7 1 0 -1.758436 0.871891 -1.429662 8 1 0 -1.804460 0.733312 0.990048 9 1 0 -0.457278 -2.123207 0.238552 10 1 0 0.783925 -0.416341 -1.934014 11 1 0 -0.790777 -1.179901 -1.969449 12 1 0 -0.161661 1.588648 -1.406540 13 1 0 0.146764 1.203109 2.342653 14 1 0 1.123542 1.517324 0.840224 15 1 0 2.006058 -0.353933 0.347932 16 1 0 1.424871 -1.506947 1.629689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503708 0.000000 3 C 2.472385 1.315182 0.000000 4 C 3.232148 2.994709 2.638351 0.000000 5 C 2.601562 2.743600 2.994709 1.315182 0.000000 6 C 1.642728 2.601562 3.232148 2.472385 1.503708 7 H 1.081837 2.147209 3.344947 4.164246 3.317861 8 H 2.208433 1.075512 2.068724 3.583972 3.172325 9 H 3.195338 3.172325 3.583972 2.068724 1.075512 10 H 2.217204 3.289489 3.662093 2.720109 2.137516 11 H 2.236288 3.317861 4.164246 3.344947 2.147209 12 H 1.082939 2.137516 2.720109 3.662093 3.289489 13 H 3.457991 2.096344 1.073406 3.046025 3.583977 14 H 2.717228 2.087155 1.071962 2.600009 3.192333 15 H 3.298013 3.192333 2.600009 1.071962 2.087155 16 H 4.125200 3.583977 3.046025 1.073406 2.096344 6 7 8 9 10 6 C 0.000000 7 H 2.236288 0.000000 8 H 3.195338 2.424112 0.000000 9 H 2.208433 3.666955 3.246436 0.000000 10 H 1.082939 2.894394 4.070821 3.028864 0.000000 11 H 1.081837 2.331862 3.666955 2.424112 1.750419 12 H 2.217204 1.750419 3.028864 4.070821 2.278671 13 H 4.125200 4.239086 2.420232 3.982020 4.617193 14 H 3.298013 3.724885 3.034851 4.014283 3.398647 15 H 2.717228 4.339805 4.014283 3.034851 2.589359 16 H 3.457991 5.015171 3.982020 2.420232 3.781562 11 12 13 14 15 11 H 0.000000 12 H 2.894394 0.000000 13 H 5.015171 3.781562 0.000000 14 H 4.339805 2.589359 1.819373 0.000000 15 H 3.724885 3.398647 3.140106 2.126685 0.000000 16 H 4.239086 4.617193 3.079980 3.140106 1.819373 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5144967 3.6713653 2.3398619 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5844383364 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=4687208. SCF Done: E(RHF) = -231.658016787 A.U. after 10 cycles Convg = 0.9805D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 1.85D+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= 5.19D-01 1.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-03 1.70D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-05 1.07D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 8.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.90D-10 6.17D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-12 2.75D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-14 1.90D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004260945 -0.007566499 -0.000963750 2 6 -0.000244072 -0.001313718 -0.000112930 3 6 -0.008454021 0.018751752 0.003949479 4 6 0.008910075 -0.018066485 -0.005736701 5 6 -0.001141070 0.000588244 0.000387440 6 6 -0.002917238 0.007653875 0.003040442 7 1 0.000292764 -0.000542527 0.000051247 8 1 -0.000302175 0.000445321 -0.000290223 9 1 0.000071339 -0.000346667 -0.000498580 10 1 -0.000215381 0.000108126 0.000153933 11 1 -0.000194407 0.000490455 0.000323005 12 1 -0.000032669 -0.000279290 0.000052011 13 1 -0.001481836 0.003170045 0.000204311 14 1 -0.000378505 0.000777122 0.000646243 15 1 0.000443513 -0.000965857 0.000187699 16 1 0.001382736 -0.002903896 -0.001393627 ------------------------------------------------------------------- Cartesian Forces: Max 0.018751752 RMS 0.004704260 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000860( 1) 3 C 2 -0.002904( 2) 1 -0.013699( 16) 4 C 3 0.015277( 3) 2 -0.047260( 17) 1 0.022624( 30) 0 5 C 4 -0.002533( 4) 3 -0.041470( 18) 2 -0.001890( 31) 0 6 C 5 0.000860( 5) 4 -0.011482( 19) 3 -0.019195( 32) 0 7 H 1 -0.000246( 6) 2 0.000165( 20) 3 -0.000991( 33) 0 8 H 2 -0.000028( 7) 1 -0.000635( 21) 6 -0.000947( 34) 0 9 H 5 -0.000028( 8) 4 0.000969( 22) 3 -0.000690( 35) 0 10 H 6 -0.000187( 9) 5 0.000088( 23) 4 -0.000377( 36) 0 11 H 6 -0.000246( 10) 5 0.000165( 24) 4 0.000991( 37) 0 12 H 1 -0.000187( 11) 2 0.000088( 25) 3 0.000377( 38) 0 13 H 3 0.000063( 12) 2 -0.002767( 26) 1 -0.005695( 39) 0 14 H 3 -0.000148( 13) 2 0.000206( 27) 1 0.001893( 40) 0 15 H 4 -0.000148( 14) 3 0.002019( 28) 2 0.000797( 41) 0 16 H 4 0.000063( 15) 3 0.007112( 29) 2 0.000047( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.047259750 RMS 0.011454519 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29044 NET REACTION COORDINATE UP TO THIS POINT = 3.48870 # 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 -0.778100 0.810903 -0.966476 2 6 0 -0.876247 1.007489 0.522820 3 6 0 0.168743 1.272351 1.275364 4 6 0 1.284800 -1.094098 0.652796 5 6 0 0.261713 -1.405402 -0.111966 6 6 0 -0.103623 -0.619234 -1.342718 7 1 0 -1.754862 0.865520 -1.428732 8 1 0 -1.808962 0.739410 0.986365 9 1 0 -0.456484 -2.128338 0.231915 10 1 0 0.781855 -0.415151 -1.931917 11 1 0 -0.792908 -1.174175 -1.965337 12 1 0 -0.161746 1.585629 -1.405550 13 1 0 0.124939 1.248693 2.347674 14 1 0 1.118314 1.530019 0.849276 15 1 0 2.013641 -0.368401 0.349837 16 1 0 1.444817 -1.549930 1.611409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505417 0.000000 3 C 2.476952 1.314716 0.000000 4 C 3.241393 3.017231 2.689471 0.000000 5 C 2.592953 2.742252 3.017231 1.314716 0.000000 6 C 1.625352 2.592953 3.241393 2.476952 1.505417 7 H 1.082001 2.144918 3.343336 4.172817 3.310216 8 H 2.209384 1.075499 2.068541 3.611700 3.177144 9 H 3.190411 3.177144 3.611700 2.068541 1.075499 10 H 2.206523 3.286174 3.675625 2.719313 2.136204 11 H 2.222269 3.310216 4.172817 3.343336 2.144918 12 H 1.082995 2.136204 2.719313 3.675625 3.286174 13 H 3.462763 2.095387 1.073465 3.115535 3.621154 14 H 2.722217 2.087554 1.072207 2.636724 3.205378 15 H 3.304127 3.205378 2.636724 1.072207 2.087554 16 H 4.142509 3.621154 3.115535 1.073465 2.095387 6 7 8 9 10 6 C 0.000000 7 H 2.222269 0.000000 8 H 3.190411 2.418992 0.000000 9 H 2.209384 3.661519 3.259198 0.000000 10 H 1.082995 2.885869 4.069609 3.025007 0.000000 11 H 1.082001 2.318115 3.661519 2.418992 1.748460 12 H 2.206523 1.748460 3.025007 4.069609 2.273887 13 H 4.142509 4.235766 2.419195 4.027261 4.638406 14 H 3.304127 3.726394 3.035259 4.030472 3.410561 15 H 2.722217 4.345973 4.030472 3.035259 2.593431 16 H 3.462763 5.031381 4.027261 2.419195 3.779207 11 12 13 14 15 11 H 0.000000 12 H 2.885869 0.000000 13 H 5.031381 3.779207 0.000000 14 H 4.345973 2.593431 1.819652 0.000000 15 H 3.726394 3.410561 3.189598 2.157556 0.000000 16 H 4.235766 4.638406 3.180637 3.189598 1.819652 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5226996 3.6282859 2.3245107 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3258214645 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=4687208. SCF Done: E(RHF) = -231.660908999 A.U. after 10 cycles Convg = 0.9194D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D+01 1.83D+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= 5.16D-01 1.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-03 1.67D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-05 1.04D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 8.08D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.86D-10 6.18D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-12 2.67D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.90D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002702690 -0.004393683 -0.000055156 2 6 -0.000565613 -0.000281547 0.000203012 3 6 -0.007711665 0.016776572 0.003356667 4 6 0.007840467 -0.016199640 -0.005318749 5 6 -0.000537415 -0.000341338 0.000187282 6 6 -0.001447272 0.004405756 0.002259810 7 1 0.000189004 -0.000307240 0.000070154 8 1 -0.000261321 0.000354637 -0.000225669 9 1 0.000044303 -0.000293397 -0.000396155 10 1 -0.000099089 0.000054520 0.000140373 11 1 -0.000086978 0.000277943 0.000224104 12 1 0.000001820 -0.000159444 0.000084083 13 1 -0.001349409 0.002784352 0.000087985 14 1 -0.000387301 0.000878458 0.000596697 15 1 0.000502230 -0.001007673 0.000100492 16 1 0.001165549 -0.002548278 -0.001314929 ------------------------------------------------------------------- Cartesian Forces: Max 0.016776572 RMS 0.004033786 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000099( 1) 3 C 2 -0.001949( 2) 1 -0.009080( 16) 4 C 3 0.017789( 3) 2 -0.027244( 17) 1 0.013829( 30) 0 5 C 4 -0.001648( 4) 3 -0.021972( 18) 2 -0.001678( 31) 0 6 C 5 -0.000099( 5) 4 -0.007284( 19) 3 -0.011139( 32) 0 7 H 1 -0.000180( 6) 2 0.000044( 20) 3 -0.000564( 33) 0 8 H 2 -0.000003( 7) 1 -0.000514( 21) 6 -0.000768( 34) 0 9 H 5 -0.000003( 8) 4 0.000784( 22) 3 -0.000560( 35) 0 10 H 6 -0.000118( 9) 5 -0.000063( 23) 4 -0.000236( 36) 0 11 H 6 -0.000180( 10) 5 0.000044( 24) 4 0.000564( 37) 0 12 H 1 -0.000118( 11) 2 -0.000063( 25) 3 0.000236( 38) 0 13 H 3 -0.000034( 12) 2 -0.002534( 26) 1 -0.004996( 39) 0 14 H 3 -0.000087( 13) 2 0.000060( 27) 1 0.002004( 40) 0 15 H 4 -0.000087( 14) 3 0.002181( 28) 2 0.000692( 41) 0 16 H 4 -0.000034( 15) 3 0.006280( 29) 2 0.000138( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.027244040 RMS 0.007044699 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 3.77921 # 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 -0.774849 0.805915 -0.966152 2 6 0 -0.877454 1.007683 0.523175 3 6 0 0.157959 1.295909 1.279854 4 6 0 1.295796 -1.116722 0.645137 5 6 0 0.261131 -1.406534 -0.111960 6 6 0 -0.105073 -0.614256 -1.339772 7 1 0 -1.752111 0.861544 -1.427541 8 1 0 -1.813413 0.744930 0.983216 9 1 0 -0.455976 -2.133333 0.225999 10 1 0 0.781006 -0.414516 -1.929606 11 1 0 -0.793779 -1.170471 -1.962126 12 1 0 -0.161395 1.583719 -1.403908 13 1 0 0.102470 1.294156 2.351901 14 1 0 1.112039 1.545967 0.858652 15 1 0 2.022974 -0.385550 0.350507 16 1 0 1.464098 -1.592993 1.592346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506430 0.000000 3 C 2.480881 1.314427 0.000000 4 C 3.252746 3.041543 2.741956 0.000000 5 C 2.588016 2.743759 3.041543 1.314427 0.000000 6 C 1.614025 2.588016 3.252746 2.480881 1.506430 7 H 1.082135 2.142820 3.341711 4.183213 3.305764 8 H 2.209608 1.075499 2.068304 3.639674 3.183071 9 H 3.187803 3.183071 3.639674 2.068304 1.075499 10 H 2.199632 3.284702 3.689766 2.717978 2.134996 11 H 2.213238 3.305764 4.183213 3.341711 2.142820 12 H 1.083022 2.134996 2.717978 3.689766 3.284702 13 H 3.466633 2.094411 1.073483 3.185813 3.659168 14 H 2.727258 2.088151 1.072478 2.677549 3.222327 15 H 3.313758 3.222327 2.677549 1.072478 2.088151 16 H 4.160957 3.659168 3.185813 1.073483 2.094411 6 7 8 9 10 6 C 0.000000 7 H 2.213238 0.000000 8 H 3.187803 2.414354 0.000000 9 H 2.209608 3.658340 3.271149 0.000000 10 H 1.083022 2.880465 4.069380 3.021770 0.000000 11 H 1.082135 2.309387 3.658340 2.414354 1.747133 12 H 2.199632 1.747133 3.021770 4.069380 2.270995 13 H 4.160957 4.232116 2.417759 4.071733 4.659535 14 H 3.313758 3.728065 3.035695 4.049219 3.424538 15 H 2.727258 4.355223 4.049219 3.035695 2.596582 16 H 3.466633 5.048611 4.071733 2.417759 3.776185 11 12 13 14 15 11 H 0.000000 12 H 2.880465 0.000000 13 H 5.048611 3.776185 0.000000 14 H 4.355223 2.596582 1.820008 0.000000 15 H 3.728065 3.424538 3.242734 2.195170 0.000000 16 H 4.232116 4.659535 3.281248 3.242734 1.820008 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5324262 3.5775948 2.3063566 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9743323887 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=4687208. SCF Done: E(RHF) = -231.663421324 A.U. after 10 cycles Convg = 0.8485D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D+01 1.84D+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= 5.13D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.50D-03 1.65D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.93D-05 1.01D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-07 7.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.79D-10 6.05D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-12 2.63D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 1.86D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001762347 -0.002459132 0.000452144 2 6 -0.000850764 0.000569276 0.000482438 3 6 -0.006977589 0.014899624 0.002823380 4 6 0.006848604 -0.014416962 -0.004889258 5 6 -0.000049350 -0.001130015 0.000035387 6 6 -0.000553563 0.002451444 0.001744024 7 1 0.000132094 -0.000159421 0.000065123 8 1 -0.000227741 0.000273733 -0.000161086 9 1 0.000019644 -0.000250813 -0.000299084 10 1 -0.000024271 0.000026718 0.000132326 11 1 -0.000017308 0.000157366 0.000148464 12 1 0.000029021 -0.000086281 0.000102598 13 1 -0.001184355 0.002374257 0.000018055 14 1 -0.000393036 0.000936011 0.000518214 15 1 0.000525421 -0.001011453 0.000005873 16 1 0.000960845 -0.002174351 -0.001178598 ------------------------------------------------------------------- Cartesian Forces: Max 0.014899624 RMS 0.003522861 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000620( 1) 3 C 2 -0.001333( 2) 1 -0.006270( 16) 4 C 3 0.018580( 3) 2 -0.014247( 17) 1 0.008203( 30) 0 5 C 4 -0.001094( 4) 3 -0.009568( 18) 2 -0.001400( 31) 0 6 C 5 -0.000620( 5) 4 -0.004852( 19) 3 -0.006208( 32) 0 7 H 1 -0.000137( 6) 2 0.000006( 20) 3 -0.000297( 33) 0 8 H 2 0.000025( 7) 1 -0.000396( 21) 6 -0.000610( 34) 0 9 H 5 0.000025( 8) 4 0.000611( 22) 3 -0.000449( 35) 0 10 H 6 -0.000071( 9) 5 -0.000158( 23) 4 -0.000156( 36) 0 11 H 6 -0.000137( 10) 5 0.000006( 24) 4 0.000297( 37) 0 12 H 1 -0.000071( 11) 2 -0.000158( 25) 3 0.000156( 38) 0 13 H 3 -0.000085( 12) 2 -0.002233( 26) 1 -0.004256( 39) 0 14 H 3 -0.000034( 13) 2 -0.000106( 27) 1 0.002024( 40) 0 15 H 4 -0.000034( 14) 3 0.002249( 28) 2 0.000540( 41) 0 16 H 4 -0.000085( 15) 3 0.005379( 29) 2 0.000185( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.018579591 RMS 0.004569788 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 4.06985 # 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 -0.772330 0.802716 -0.965140 2 6 0 -0.879259 1.009100 0.523972 3 6 0 0.146878 1.319763 1.284142 4 6 0 1.306775 -1.139643 0.637119 5 6 0 0.261135 -1.408954 -0.112172 6 6 0 -0.105563 -0.611074 -1.337081 7 1 0 -1.749735 0.859248 -1.426392 8 1 0 -1.817793 0.749733 0.980712 9 1 0 -0.455821 -2.138146 0.220965 10 1 0 0.781098 -0.414127 -1.927016 11 1 0 -0.793677 -1.167945 -1.959708 12 1 0 -0.160554 1.582518 -1.401736 13 1 0 0.080190 1.338165 2.355385 14 1 0 1.104676 1.564889 0.867791 15 1 0 2.033721 -0.405025 0.349544 16 1 0 1.482298 -1.634819 1.573250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507143 0.000000 3 C 2.484261 1.314279 0.000000 4 C 3.265374 3.067352 2.795117 0.000000 5 C 2.585940 2.748120 3.067352 1.314279 0.000000 6 C 1.606773 2.585940 3.265374 2.484261 1.507143 7 H 1.082253 2.141052 3.340092 4.194747 3.303864 8 H 2.209556 1.075513 2.068076 3.667523 3.190027 9 H 3.186799 3.190027 3.667523 2.068076 1.075513 10 H 2.195233 3.284768 3.704071 2.716155 2.133939 11 H 2.207516 3.303864 4.194747 3.340092 2.141052 12 H 1.083041 2.133939 2.716155 3.704071 3.284768 13 H 3.469781 2.093538 1.073475 3.255224 3.697059 14 H 2.731976 2.088807 1.072759 2.721864 3.242781 15 H 3.325801 3.242781 2.721864 1.072759 2.088807 16 H 4.179515 3.697059 3.255224 1.073475 2.093538 6 7 8 9 10 6 C 0.000000 7 H 2.207516 0.000000 8 H 3.186799 2.410555 0.000000 9 H 2.209556 3.656826 3.282077 0.000000 10 H 1.083041 2.877016 4.069850 3.019276 0.000000 11 H 1.082253 2.303907 3.656826 2.410555 1.746203 12 H 2.195233 1.746203 3.019276 4.069850 2.269189 13 H 4.179515 4.228454 2.416261 4.114340 4.679825 14 H 3.325801 3.729459 3.036125 4.070135 3.439789 15 H 2.731976 4.366563 4.070135 3.036125 2.598436 16 H 3.469781 5.065991 4.114340 2.416261 3.772748 11 12 13 14 15 11 H 0.000000 12 H 2.877016 0.000000 13 H 5.065991 3.772748 0.000000 14 H 4.366563 2.598436 1.820416 0.000000 15 H 3.729459 3.439789 3.298241 2.238809 0.000000 16 H 4.228454 4.679825 3.378798 3.298241 1.820416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5435112 3.5218765 2.2863169 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5561262039 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=4687208. SCF Done: E(RHF) = -231.665620396 A.U. after 10 cycles Convg = 0.7763D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D+01 1.85D+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= 5.11D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-05 9.81D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-07 7.53D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.67D-10 5.89D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 1.80D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001258742 -0.001393020 0.000719477 2 6 -0.001045609 0.001143429 0.000665552 3 6 -0.006277319 0.013162898 0.002339429 4 6 0.005946453 -0.012755971 -0.004479334 5 6 0.000277373 -0.001661778 -0.000072445 6 6 -0.000053821 0.001390095 0.001451662 7 1 0.000107243 -0.000078176 0.000050578 8 1 -0.000198415 0.000203796 -0.000108737 9 1 -0.000002145 -0.000212367 -0.000218222 10 1 0.000017872 0.000019102 0.000129405 11 1 0.000022936 0.000100585 0.000097607 12 1 0.000050528 -0.000050139 0.000111189 13 1 -0.001016629 0.001991795 -0.000015081 14 1 -0.000393258 0.000953367 0.000429513 15 1 0.000520909 -0.000985000 -0.000080435 16 1 0.000785141 -0.001828617 -0.001020159 ------------------------------------------------------------------- Cartesian Forces: Max 0.013162898 RMS 0.003105138 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000881( 1) 3 C 2 -0.000995( 2) 1 -0.004747( 16) 4 C 3 0.018109( 3) 2 -0.006682( 17) 1 0.004909( 30) 0 5 C 4 -0.000810( 4) 3 -0.002593( 18) 2 -0.001105( 31) 0 6 C 5 -0.000881( 5) 4 -0.003645( 19) 3 -0.003498( 32) 0 7 H 1 -0.000113( 6) 2 0.000013( 20) 3 -0.000151( 33) 0 8 H 2 0.000048( 7) 1 -0.000300( 21) 6 -0.000473( 34) 0 9 H 5 0.000048( 8) 4 0.000467( 22) 3 -0.000350( 35) 0 10 H 6 -0.000042( 9) 5 -0.000211( 23) 4 -0.000124( 36) 0 11 H 6 -0.000113( 10) 5 0.000013( 24) 4 0.000151( 37) 0 12 H 1 -0.000042( 11) 2 -0.000211( 25) 3 0.000124( 38) 0 13 H 3 -0.000100( 12) 2 -0.001922( 26) 1 -0.003569( 39) 0 14 H 3 0.000006( 13) 2 -0.000259( 27) 1 0.001974( 40) 0 15 H 4 0.000006( 14) 3 0.002237( 28) 2 0.000376( 41) 0 16 H 4 -0.000100( 15) 3 0.004529( 29) 2 0.000201( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.018108947 RMS 0.003460139 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 = 0.29075 NET REACTION COORDINATE UP TO THIS POINT = 4.36061 # 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 -0.770168 0.800611 -0.963606 2 6 0 -0.881598 1.011535 0.525145 3 6 0 0.135577 1.343734 1.288176 4 6 0 1.317647 -1.162685 0.628785 5 6 0 0.261606 -1.412475 -0.112566 6 6 0 -0.105388 -0.608966 -1.334439 7 1 0 -1.747376 0.857992 -1.425429 8 1 0 -1.822069 0.753688 0.978812 9 1 0 -0.456101 -2.142664 0.216837 10 1 0 0.781876 -0.413728 -1.924069 11 1 0 -0.792862 -1.165926 -1.957883 12 1 0 -0.159185 1.581667 -1.399118 13 1 0 0.058528 1.380166 2.358244 14 1 0 1.096242 1.586451 0.876321 15 1 0 2.045576 -0.426486 0.346755 16 1 0 1.499318 -1.674837 1.554531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507742 0.000000 3 C 2.487143 1.314237 0.000000 4 C 3.278599 3.094294 2.848548 0.000000 5 C 2.585842 2.754890 3.094294 1.314237 0.000000 6 C 1.601985 2.585842 3.278599 2.487143 1.507742 7 H 1.082362 2.139599 3.338429 4.206815 3.303731 8 H 2.209454 1.075539 2.067907 3.694972 3.197666 9 H 3.186684 3.197666 3.694972 2.067907 1.075539 10 H 2.192248 3.285905 3.718184 2.713862 2.133007 11 H 2.203717 3.303731 4.206815 3.338429 2.139599 12 H 1.083059 2.133007 2.713862 3.718184 3.285905 13 H 3.472364 2.092840 1.073457 3.323026 3.734299 14 H 2.736122 2.089427 1.073039 2.769124 3.266202 15 H 3.339346 3.266202 2.769124 1.073039 2.089427 16 H 4.197550 3.734299 3.323026 1.073457 2.092840 6 7 8 9 10 6 C 0.000000 7 H 2.203717 0.000000 8 H 3.186684 2.407661 0.000000 9 H 2.209454 3.656277 3.291705 0.000000 10 H 1.083059 2.874549 4.070640 3.017496 0.000000 11 H 1.082362 2.300185 3.656277 2.407661 1.745493 12 H 2.192248 1.745493 3.017496 4.070640 2.267768 13 H 4.197550 4.224942 2.414943 4.154611 4.698882 14 H 3.339346 3.730263 3.036534 4.092797 3.455680 15 H 2.736122 4.379156 4.092797 3.036534 2.598796 16 H 3.472364 5.082952 4.154611 2.414943 3.769055 11 12 13 14 15 11 H 0.000000 12 H 2.874549 0.000000 13 H 5.082952 3.769055 0.000000 14 H 4.379156 2.598796 1.820852 0.000000 15 H 3.730263 3.455680 3.355360 2.287704 0.000000 16 H 4.224942 4.698882 3.472012 3.355360 1.820852 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5560321 3.4633456 2.2652361 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0989198449 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=4687208. SCF Done: E(RHF) = -231.667551469 A.U. after 10 cycles Convg = 0.7049D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D+01 1.85D+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= 5.08D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-03 1.61D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-05 9.52D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-07 7.56D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.50D-10 5.83D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-12 2.80D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.79D-15 1.71D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001002217 -0.000821091 0.000855900 2 6 -0.001134986 0.001440668 0.000757010 3 6 -0.005626530 0.011585198 0.001904185 4 6 0.005137352 -0.011238169 -0.004100211 5 6 0.000453412 -0.001927316 -0.000129042 6 6 0.000221870 0.000833530 0.001291199 7 1 0.000098524 -0.000035963 0.000035919 8 1 -0.000169805 0.000141196 -0.000070114 9 1 -0.000021683 -0.000172876 -0.000152740 10 1 0.000040818 0.000020665 0.000128981 11 1 0.000045230 0.000077039 0.000065648 12 1 0.000066631 -0.000034067 0.000114582 13 1 -0.000864355 0.001660713 -0.000027979 14 1 -0.000387806 0.000940064 0.000344280 15 1 0.000498393 -0.000939003 -0.000150067 16 1 0.000640716 -0.001530588 -0.000867550 ------------------------------------------------------------------- Cartesian Forces: Max 0.011585198 RMS 0.002743111 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001006( 1) 3 C 2 -0.000841( 2) 1 -0.003937( 16) 4 C 3 0.016907( 3) 2 -0.002581( 17) 1 0.003006( 30) 0 5 C 4 -0.000704( 4) 3 0.000957( 18) 2 -0.000822( 31) 0 6 C 5 -0.001006( 5) 4 -0.003107( 19) 3 -0.002050( 32) 0 7 H 1 -0.000101( 6) 2 0.000033( 20) 3 -0.000075( 33) 0 8 H 2 0.000062( 7) 1 -0.000227( 21) 6 -0.000349( 34) 0 9 H 5 0.000062( 8) 4 0.000350( 22) 3 -0.000257( 35) 0 10 H 6 -0.000024( 9) 5 -0.000239( 23) 4 -0.000117( 36) 0 11 H 6 -0.000101( 10) 5 0.000033( 24) 4 0.000075( 37) 0 12 H 1 -0.000024( 11) 2 -0.000239( 25) 3 0.000117( 38) 0 13 H 3 -0.000098( 12) 2 -0.001638( 26) 1 -0.002975( 39) 0 14 H 3 0.000035( 13) 2 -0.000384( 27) 1 0.001879( 40) 0 15 H 4 0.000035( 14) 3 0.002167( 28) 2 0.000226( 41) 0 16 H 4 -0.000098( 15) 3 0.003789( 29) 2 0.000199( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.016907402 RMS 0.002970712 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 = 0.29081 NET REACTION COORDINATE UP TO THIS POINT = 4.65142 # 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 -0.768122 0.799169 -0.961653 2 6 0 -0.884355 1.014688 0.526613 3 6 0 0.124094 1.367730 1.291915 4 6 0 1.328360 -1.185754 0.620142 5 6 0 0.262383 -1.416816 -0.113070 6 6 0 -0.104724 -0.607476 -1.331715 7 1 0 -1.744825 0.857374 -1.424680 8 1 0 -1.826158 0.756584 0.977441 9 1 0 -0.456931 -2.146680 0.213647 10 1 0 0.783196 -0.413192 -1.920706 11 1 0 -0.791498 -1.164029 -1.956473 12 1 0 -0.157282 1.580967 -1.396081 13 1 0 0.037614 1.420083 2.360583 14 1 0 1.086773 1.610383 0.884047 15 1 0 2.058329 -0.449672 0.342086 16 1 0 1.515207 -1.712953 1.536340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508276 0.000000 3 C 2.489555 1.314267 0.000000 4 C 3.291995 3.121987 2.902036 0.000000 5 C 2.587011 2.763406 3.121987 1.314267 0.000000 6 C 1.598653 2.587011 3.291995 2.489555 1.508276 7 H 1.082466 2.138388 3.336647 4.219021 3.304716 8 H 2.209376 1.075573 2.067820 3.721737 3.205446 9 H 3.186879 3.205446 3.721737 2.067820 1.075573 10 H 2.190020 3.287695 3.731894 2.711082 2.132149 11 H 2.200991 3.304716 4.219021 3.336647 2.138388 12 H 1.083079 2.132149 2.711082 3.731894 3.287695 13 H 3.474478 2.092324 1.073438 3.389033 3.770607 14 H 2.739583 2.089966 1.073307 2.818934 3.292081 15 H 3.353829 3.292081 2.818934 1.073307 2.089966 16 H 4.214774 3.770607 3.389033 1.073438 2.092324 6 7 8 9 10 6 C 0.000000 7 H 2.200991 0.000000 8 H 3.186879 2.405610 0.000000 9 H 2.209376 3.656109 3.299562 0.000000 10 H 1.083079 2.872503 4.071408 3.016349 0.000000 11 H 1.082466 2.297327 3.656109 2.405610 1.744906 12 H 2.190020 1.744906 3.016349 4.071408 2.266362 13 H 4.214774 4.221605 2.413910 4.192339 4.716590 14 H 3.353829 3.730308 3.036917 4.116792 3.471837 15 H 2.739583 4.392473 4.116792 3.036917 2.597600 16 H 3.474478 5.099219 4.192339 2.413910 3.765155 11 12 13 14 15 11 H 0.000000 12 H 2.872503 0.000000 13 H 5.099219 3.765155 0.000000 14 H 4.392473 2.597600 1.821292 0.000000 15 H 3.730308 3.471837 3.413737 2.341254 0.000000 16 H 4.221605 4.716590 3.560698 3.413737 1.821292 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5701094 3.4036223 2.2437556 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6246282775 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=4687208. SCF Done: E(RHF) = -231.669248548 A.U. after 10 cycles Convg = 0.5745D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 1.86D+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= 5.06D-01 1.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.35D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-05 9.24D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-07 7.54D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.29D-10 5.84D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-12 2.81D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.40D-15 1.59D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000866965 -0.000501624 0.000913224 2 6 -0.001130783 0.001513188 0.000785516 3 6 -0.005032460 0.010171805 0.001521772 4 6 0.004421203 -0.009873420 -0.003751747 5 6 0.000514603 -0.001975631 -0.000132326 6 6 0.000377508 0.000536205 0.001186257 7 1 0.000095769 -0.000013177 0.000024452 8 1 -0.000139746 0.000081941 -0.000041918 9 1 -0.000039832 -0.000129915 -0.000097653 10 1 0.000053930 0.000023954 0.000128705 11 1 0.000057861 0.000067203 0.000045599 12 1 0.000077575 -0.000026183 0.000115515 13 1 -0.000733765 0.001383687 -0.000031771 14 1 -0.000378389 0.000907341 0.000269271 15 1 0.000466260 -0.000883624 -0.000201898 16 1 0.000523300 -0.001281750 -0.000732997 ------------------------------------------------------------------- Cartesian Forces: Max 0.010171805 RMS 0.002421094 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001053( 1) 3 C 2 -0.000793( 2) 1 -0.003457( 16) 4 C 3 0.015362( 3) 2 -0.000505( 17) 1 0.001851( 30) 0 5 C 4 -0.000703( 4) 3 0.002535( 18) 2 -0.000561( 31) 0 6 C 5 -0.001053( 5) 4 -0.002876( 19) 3 -0.001237( 32) 0 7 H 1 -0.000094( 6) 2 0.000052( 20) 3 -0.000035( 33) 0 8 H 2 0.000070( 7) 1 -0.000170( 21) 6 -0.000230( 34) 0 9 H 5 0.000070( 8) 4 0.000249( 22) 3 -0.000163( 35) 0 10 H 6 -0.000013( 9) 5 -0.000254( 23) 4 -0.000116( 36) 0 11 H 6 -0.000094( 10) 5 0.000052( 24) 4 0.000035( 37) 0 12 H 1 -0.000013( 11) 2 -0.000254( 25) 3 0.000116( 38) 0 13 H 3 -0.000090( 12) 2 -0.001393( 26) 1 -0.002479( 39) 0 14 H 3 0.000053( 13) 2 -0.000478( 27) 1 0.001761( 40) 0 15 H 4 0.000053( 14) 3 0.002064( 28) 2 0.000099( 41) 0 16 H 4 -0.000090( 15) 3 0.003168( 29) 2 0.000192( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.015362055 RMS 0.002662134 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 = 0.29084 NET REACTION COORDINATE UP TO THIS POINT = 4.94226 # 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 -0.766054 0.798154 -0.959359 2 6 0 -0.887394 1.018234 0.528309 3 6 0 0.112446 1.391708 1.295335 4 6 0 1.338891 -1.208804 0.611189 5 6 0 0.263306 -1.421671 -0.113584 6 6 0 -0.103669 -0.606344 -1.328855 7 1 0 -1.741991 0.857194 -1.424126 8 1 0 -1.829918 0.758106 0.976547 9 1 0 -0.458456 -2.149896 0.211507 10 1 0 0.784996 -0.412490 -1.916900 11 1 0 -0.789665 -1.162087 -1.955360 12 1 0 -0.154859 1.580346 -1.392623 13 1 0 0.017430 1.458019 2.362484 14 1 0 1.076298 1.636524 0.890887 15 1 0 2.071866 -0.474444 0.335531 16 1 0 1.530043 -1.749273 1.518706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508746 0.000000 3 C 2.491528 1.314341 0.000000 4 C 3.305343 3.150065 2.955484 0.000000 5 C 2.588926 2.772953 3.150065 1.314341 0.000000 6 C 1.596213 2.588926 3.305343 2.491528 1.508746 7 H 1.082565 2.137352 3.334683 4.231157 3.306352 8 H 2.209331 1.075610 2.067814 3.747476 3.212693 9 H 3.186933 3.212693 3.747476 2.067814 1.075610 10 H 2.188219 3.289819 3.745118 2.707795 2.131327 11 H 2.198890 3.306352 4.231157 3.334683 2.137352 12 H 1.083098 2.131327 2.707795 3.745118 3.289819 13 H 3.476192 2.091965 1.073421 3.453294 3.805782 14 H 2.742359 2.090414 1.073556 2.871076 3.320011 15 H 3.368982 3.320011 2.871076 1.073556 2.090414 16 H 4.231105 3.805782 3.453294 1.073421 2.091965 6 7 8 9 10 6 C 0.000000 7 H 2.198890 0.000000 8 H 3.186933 2.404326 0.000000 9 H 2.209331 3.655865 3.304947 0.000000 10 H 1.083098 2.870642 4.071868 3.015770 0.000000 11 H 1.082565 2.294914 3.655865 2.404326 1.744399 12 H 2.188219 1.744399 3.015770 4.071868 2.264860 13 H 4.231105 4.218408 2.413171 4.227318 4.732979 14 H 3.368982 3.729530 3.037277 4.141739 3.488121 15 H 2.742359 4.406264 4.141739 3.037277 2.594865 16 H 3.476192 5.114698 4.227318 2.413171 3.761047 11 12 13 14 15 11 H 0.000000 12 H 2.870642 0.000000 13 H 5.114698 3.761047 0.000000 14 H 4.406264 2.594865 1.821719 0.000000 15 H 3.729530 3.488121 3.473278 2.399117 0.000000 16 H 4.218408 4.732979 3.645090 3.473278 1.821719 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5857769 3.3438371 2.2223243 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1483271342 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=4687208. SCF Done: E(RHF) = -231.670739965 A.U. after 10 cycles Convg = 0.5432D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 1.86D+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= 5.04D-01 1.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.74D-05 8.96D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-07 7.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.03D-10 5.77D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-12 2.80D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-15 1.55D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000786764 -0.000308961 0.000915561 2 6 -0.001055058 0.001426959 0.000777893 3 6 -0.004497877 0.008919055 0.001193622 4 6 0.003793792 -0.008662317 -0.003431703 5 6 0.000499813 -0.001869936 -0.000089458 6 6 0.000466072 0.000371023 0.001094452 7 1 0.000094130 0.000000571 0.000016331 8 1 -0.000107247 0.000023939 -0.000020693 9 1 -0.000056804 -0.000083018 -0.000048831 10 1 0.000061890 0.000025958 0.000127165 11 1 0.000065266 0.000061774 0.000032433 12 1 0.000083962 -0.000020842 0.000114853 13 1 -0.000624404 0.001153812 -0.000031353 14 1 -0.000367656 0.000864808 0.000206369 15 1 0.000430152 -0.000826836 -0.000238671 16 1 0.000427207 -0.001075988 -0.000617971 ------------------------------------------------------------------- Cartesian Forces: Max 0.008919055 RMS 0.002133097 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001047( 1) 3 C 2 -0.000801( 2) 1 -0.003109( 16) 4 C 3 0.013705( 3) 2 0.000409( 17) 1 0.001093( 30) 0 5 C 4 -0.000758( 4) 3 0.003004( 18) 2 -0.000322( 31) 0 6 C 5 -0.001047( 5) 4 -0.002769( 19) 3 -0.000733( 32) 0 7 H 1 -0.000090( 6) 2 0.000065( 20) 3 -0.000011( 33) 0 8 H 2 0.000071( 7) 1 -0.000123( 21) 6 -0.000111( 34) 0 9 H 5 0.000071( 8) 4 0.000159( 22) 3 -0.000066( 35) 0 10 H 6 -0.000005( 9) 5 -0.000261( 23) 4 -0.000115( 36) 0 11 H 6 -0.000090( 10) 5 0.000065( 24) 4 0.000011( 37) 0 12 H 1 -0.000005( 11) 2 -0.000261( 25) 3 0.000115( 38) 0 13 H 3 -0.000079( 12) 2 -0.001187( 26) 1 -0.002067( 39) 0 14 H 3 0.000063( 13) 2 -0.000544( 27) 1 0.001640( 40) 0 15 H 4 0.000063( 14) 3 0.001949( 28) 2 -0.000003( 41) 0 16 H 4 -0.000079( 15) 3 0.002652( 29) 2 0.000183( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.013705449 RMS 0.002387512 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 = 0.29085 NET REACTION COORDINATE UP TO THIS POINT = 5.23312 # 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 -0.763891 0.797444 -0.956799 2 6 0 -0.890570 1.021856 0.530185 3 6 0 0.100636 1.415651 1.298423 4 6 0 1.349226 -1.231817 0.601924 5 6 0 0.264229 -1.426741 -0.113994 6 6 0 -0.102278 -0.605418 -1.325866 7 1 0 -1.738847 0.857369 -1.423731 8 1 0 -1.833152 0.757839 0.976119 9 1 0 -0.460854 -2.151937 0.210612 10 1 0 0.787257 -0.411647 -1.912654 11 1 0 -0.787400 -1.160048 -1.954475 12 1 0 -0.151945 1.579805 -1.388741 13 1 0 -0.002092 1.494079 2.364018 14 1 0 1.064809 1.664840 0.896812 15 1 0 2.086151 -0.500778 0.327079 16 1 0 1.543872 -1.783930 1.501635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509149 0.000000 3 C 2.493114 1.314440 0.000000 4 C 3.318551 3.178187 3.008849 0.000000 5 C 2.591206 2.782832 3.178187 1.314440 0.000000 6 C 1.594353 2.591206 3.318551 2.493114 1.509149 7 H 1.082661 2.136450 3.332492 4.243133 3.308306 8 H 2.209312 1.075650 2.067882 3.771775 3.218655 9 H 3.186460 3.218655 3.771775 2.067882 1.075650 10 H 2.186691 3.292036 3.757856 2.703996 2.130529 11 H 2.197199 3.308306 4.243133 3.332492 2.136450 12 H 1.083117 2.130529 2.703996 3.757856 3.292036 13 H 3.477566 2.091728 1.073404 3.515899 3.839617 14 H 2.744522 2.090778 1.073786 2.925487 3.349706 15 H 3.384740 3.349706 2.925487 1.073786 2.090778 16 H 4.246547 3.839617 3.515899 1.073404 2.091728 6 7 8 9 10 6 C 0.000000 7 H 2.197199 0.000000 8 H 3.186460 2.403764 0.000000 9 H 2.209312 3.655170 3.306962 0.000000 10 H 1.083117 2.868911 4.071763 3.015734 0.000000 11 H 1.082661 2.292796 3.655170 2.403764 1.743960 12 H 2.186691 1.743960 3.015734 4.071763 2.263286 13 H 4.246547 4.215300 2.412694 4.259231 4.748135 14 H 3.384740 3.727925 3.037618 4.167290 3.504559 15 H 2.744522 4.420465 4.167290 3.037618 2.590652 16 H 3.477566 5.129374 4.259231 2.412694 3.756728 11 12 13 14 15 11 H 0.000000 12 H 2.868911 0.000000 13 H 5.129374 3.756728 0.000000 14 H 4.420465 2.590652 1.822122 0.000000 15 H 3.727925 3.504559 3.534025 2.461227 0.000000 16 H 4.215300 4.748135 3.725461 3.534025 1.822122 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6029684 3.2847964 2.2012576 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6800425778 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=4687208. SCF Done: E(RHF) = -231.672050832 A.U. after 10 cycles Convg = 0.4298D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 1.86D+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= 5.03D-01 1.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.26D-03 1.57D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-05 8.69D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-07 7.35D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.76D-10 5.62D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-12 2.76D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.60D-15 1.50D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000731261 -0.000183684 0.000878753 2 6 -0.000930383 0.001241484 0.000752145 3 6 -0.004023148 0.007817603 0.000916372 4 6 0.003247407 -0.007598633 -0.003139348 5 6 0.000441157 -0.001666682 -0.000012938 6 6 0.000514098 0.000276781 0.000999892 7 1 0.000091827 0.000009862 0.000010856 8 1 -0.000071848 -0.000032745 -0.000004237 9 1 -0.000071830 -0.000032784 -0.000004247 10 1 0.000066712 0.000026119 0.000123827 11 1 0.000069489 0.000057227 0.000023316 12 1 0.000086600 -0.000016049 0.000112733 13 1 -0.000533455 0.000962379 -0.000028334 14 1 -0.000358416 0.000819015 0.000155071 15 1 0.000392913 -0.000774077 -0.000264041 16 1 0.000347616 -0.000905815 -0.000519820 ------------------------------------------------------------------- Cartesian Forces: Max 0.007817603 RMS 0.001876654 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001002( 1) 3 C 2 -0.000839( 2) 1 -0.002805( 16) 4 C 3 0.012067( 3) 2 0.000651( 17) 1 0.000558( 30) 0 5 C 4 -0.000842( 4) 3 0.002850( 18) 2 -0.000104( 31) 0 6 C 5 -0.001002( 5) 4 -0.002703( 19) 3 -0.000391( 32) 0 7 H 1 -0.000086( 6) 2 0.000073( 20) 3 0.000006( 33) 0 8 H 2 0.000068( 7) 1 -0.000082( 21) 6 0.000008( 34) 0 9 H 5 0.000068( 8) 4 0.000073( 22) 3 0.000033( 35) 0 10 H 6 0.000000( 9) 5 -0.000262( 23) 4 -0.000111( 36) 0 11 H 6 -0.000086( 10) 5 0.000073( 24) 4 -0.000006( 37) 0 12 H 1 0.000000( 11) 2 -0.000262( 25) 3 0.000111( 38) 0 13 H 3 -0.000068( 12) 2 -0.001016( 26) 1 -0.001725( 39) 0 14 H 3 0.000066( 13) 2 -0.000592( 27) 1 0.001524( 40) 0 15 H 4 0.000066( 14) 3 0.001835( 28) 2 -0.000086( 41) 0 16 H 4 -0.000068( 15) 3 0.002222( 29) 2 0.000176( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.012067211 RMS 0.002118436 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 = 0.29085 NET REACTION COORDINATE UP TO THIS POINT = 5.52397 # 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 -0.761592 0.796974 -0.954053 2 6 0 -0.893738 1.025262 0.532210 3 6 0 0.088665 1.439540 1.301175 4 6 0 1.359352 -1.254782 0.592350 5 6 0 0.265028 -1.431746 -0.114183 6 6 0 -0.100587 -0.604600 -1.322780 7 1 0 -1.735403 0.857871 -1.423460 8 1 0 -1.835620 0.755313 0.976171 9 1 0 -0.464306 -2.152375 0.211214 10 1 0 0.789976 -0.410703 -1.907997 11 1 0 -0.784723 -1.157918 -1.953776 12 1 0 -0.148578 1.579376 -1.384445 13 1 0 -0.021019 1.528301 2.365249 14 1 0 1.052259 1.695389 0.901812 15 1 0 2.101193 -0.528733 0.316688 16 1 0 1.556691 -1.817021 1.485158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509488 0.000000 3 C 2.494370 1.314552 0.000000 4 C 3.331586 3.206030 3.062098 0.000000 5 C 2.593555 2.792391 3.206030 1.314552 0.000000 6 C 1.592890 2.593555 3.331586 2.494370 1.509488 7 H 1.082755 2.135665 3.330045 4.254915 3.310330 8 H 2.209307 1.075694 2.068010 3.794159 3.222549 9 H 3.185103 3.222549 3.794159 2.068010 1.075694 10 H 2.185373 3.294160 3.770148 2.699702 2.129758 11 H 2.195811 3.310330 4.254915 3.330045 2.135665 12 H 1.083133 2.129758 2.699702 3.770148 3.294160 13 H 3.478657 2.091583 1.073388 3.576890 3.871858 14 H 2.746169 2.091072 1.073994 2.982211 3.380970 15 H 3.401150 3.380970 2.982211 1.073994 2.091072 16 H 4.261122 3.871858 3.576890 1.073388 2.091583 6 7 8 9 10 6 C 0.000000 7 H 2.195811 0.000000 8 H 3.185103 2.403912 0.000000 9 H 2.209307 3.653687 3.304589 0.000000 10 H 1.083133 2.867333 4.070844 3.016239 0.000000 11 H 1.082755 2.290946 3.653687 2.403912 1.743590 12 H 2.185373 1.743590 3.016239 4.070844 2.261725 13 H 4.261122 4.212233 2.412432 4.287627 4.762150 14 H 3.401150 3.725506 3.037947 4.193112 3.521284 15 H 2.746169 4.435116 4.193112 3.037947 2.585042 16 H 3.478657 5.143247 4.287627 2.412432 3.752210 11 12 13 14 15 11 H 0.000000 12 H 2.867333 0.000000 13 H 5.143247 3.752210 0.000000 14 H 4.435116 2.585042 1.822495 0.000000 15 H 3.725506 3.521284 3.596077 2.527717 0.000000 16 H 4.212233 4.762150 3.801961 3.596077 1.822495 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6215588 3.2271126 2.1807942 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2268780578 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=4687208. SCF Done: E(RHF) = -231.673204244 A.U. after 9 cycles Convg = 0.8917D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D+01 1.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-01 1.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.22D-03 1.57D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-05 8.42D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-07 7.19D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-10 5.42D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-12 2.71D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-15 1.44D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.47 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 0.000687641 -0.000097714 0.000816279 2 6 -0.000776471 0.001003534 0.000719152 3 6 -0.003606945 0.006855641 0.000683709 4 6 0.002773082 -0.006672351 -0.002875250 5 6 0.000361956 -0.001410348 0.000084105 6 6 0.000536280 0.000223228 0.000900713 7 1 0.000088484 0.000016538 0.000007324 8 1 -0.000033246 -0.000086462 0.000008490 9 1 -0.000083305 0.000019681 0.000036414 10 1 0.000069316 0.000024742 0.000118778 11 1 0.000071494 0.000052563 0.000016802 12 1 0.000086331 -0.000011336 0.000109286 13 1 -0.000457807 0.000802206 -0.000023336 14 1 -0.000353191 0.000773417 0.000114128 15 1 0.000355174 -0.000728576 -0.000281018 16 1 0.000281203 -0.000764765 -0.000435576 ------------------------------------------------------------------- Cartesian Forces: Max 0.006855641 RMS 0.001650494 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000933( 1) 3 C 2 -0.000893( 2) 1 -0.002515( 16) 4 C 3 0.010519( 3) 2 0.000509( 17) 1 0.000161( 30) 0 5 C 4 -0.000941( 4) 3 0.002359( 18) 2 0.000096( 31) 0 6 C 5 -0.000933( 5) 4 -0.002646( 19) 3 -0.000142( 32) 0 7 H 1 -0.000081( 6) 2 0.000077( 20) 3 0.000018( 33) 0 8 H 2 0.000059( 7) 1 -0.000043( 21) 6 0.000123( 34) 0 9 H 5 0.000059( 8) 4 -0.000008( 22) 3 0.000129( 35) 0 10 H 6 0.000004( 9) 5 -0.000258( 23) 4 -0.000103( 36) 0 11 H 6 -0.000081( 10) 5 0.000077( 24) 4 -0.000018( 37) 0 12 H 1 0.000004( 11) 2 -0.000258( 25) 3 0.000103( 38) 0 13 H 3 -0.000056( 12) 2 -0.000874( 26) 1 -0.001439( 39) 0 14 H 3 0.000063( 13) 2 -0.000628( 27) 1 0.001419( 40) 0 15 H 4 0.000063( 14) 3 0.001730( 28) 2 -0.000153( 41) 0 16 H 4 -0.000056( 15) 3 0.001864( 29) 2 0.000170( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.010519251 RMS 0.001859865 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 = 0.29085 NET REACTION COORDINATE UP TO THIS POINT = 5.81482 # 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 -0.759134 0.796707 -0.951195 2 6 0 -0.896753 1.028190 0.534356 3 6 0 0.076529 1.463342 1.303589 4 6 0 1.369241 -1.277681 0.582478 5 6 0 0.265602 -1.436429 -0.114038 6 6 0 -0.098621 -0.603823 -1.319648 7 1 0 -1.731687 0.858689 -1.423276 8 1 0 -1.837055 0.750063 0.976736 9 1 0 -0.468972 -2.150774 0.213581 10 1 0 0.793147 -0.409705 -1.902978 11 1 0 -0.781655 -1.155728 -1.953231 12 1 0 -0.144807 1.579099 -1.379762 13 1 0 -0.039390 1.560649 2.366238 14 1 0 1.038566 1.728256 0.905877 15 1 0 2.116998 -0.558414 0.304297 16 1 0 1.568460 -1.848581 1.469334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509764 0.000000 3 C 2.495353 1.314669 0.000000 4 C 3.344432 3.233278 3.115174 0.000000 5 C 2.595730 2.801041 3.233278 1.314669 0.000000 6 C 1.591704 2.595730 3.344432 2.495353 1.509764 7 H 1.082848 2.134987 3.327318 4.266484 3.312225 8 H 2.209301 1.075743 2.068189 3.814121 3.223616 9 H 3.182538 3.223616 3.814121 2.068189 1.075743 10 H 2.184238 3.296043 3.782052 2.694951 2.129031 11 H 2.194672 3.312225 4.266484 3.327318 2.134987 12 H 1.083146 2.129031 2.694951 3.782052 3.296043 13 H 3.479512 2.091501 1.073372 3.636229 3.902213 14 H 2.747404 2.091311 1.074183 3.041314 3.413639 15 H 3.418297 3.413639 3.041314 1.074183 2.091311 16 H 4.274834 3.902213 3.636229 1.073372 2.091501 6 7 8 9 10 6 C 0.000000 7 H 2.194672 0.000000 8 H 3.182538 2.404779 0.000000 9 H 2.209301 3.651112 3.296803 0.000000 10 H 1.083146 2.865959 4.068879 3.017298 0.000000 11 H 1.082848 2.289386 3.651112 2.404779 1.743294 12 H 2.184238 1.743294 3.017298 4.068879 2.260277 13 H 4.274834 4.209161 2.412336 4.311976 4.775104 14 H 3.418297 3.722285 3.038269 4.218865 3.538471 15 H 2.747404 4.450288 4.218865 3.038269 2.578132 16 H 3.479512 5.156304 4.311976 2.412336 3.747528 11 12 13 14 15 11 H 0.000000 12 H 2.865959 0.000000 13 H 5.156304 3.747528 0.000000 14 H 4.450288 2.578132 1.822837 0.000000 15 H 3.722285 3.538471 3.659513 2.598802 0.000000 16 H 4.209161 4.775104 3.874593 3.659513 1.822837 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6414071 3.1712830 2.1611301 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7944612509 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=4687208. SCF Done: E(RHF) = -231.674221880 A.U. after 9 cycles Convg = 0.8967D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D+01 1.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-01 1.41D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-05 8.16D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-07 7.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 5.17D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-12 2.64D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-15 1.40D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000650634 -0.000036914 0.000739735 2 6 -0.000609585 0.000747787 0.000685495 3 6 -0.003246624 0.006021136 0.000488788 4 6 0.002362451 -0.005872155 -0.002640111 5 6 0.000278137 -0.001134508 0.000190298 6 6 0.000541712 0.000194039 0.000800495 7 1 0.000084234 0.000021354 0.000005180 8 1 0.000008784 -0.000134702 0.000017752 9 1 -0.000089199 0.000073057 0.000072410 10 1 0.000070230 0.000022294 0.000112431 11 1 0.000071812 0.000047691 0.000012109 12 1 0.000083924 -0.000006740 0.000104793 13 1 -0.000394687 0.000668188 -0.000016998 14 1 -0.000353966 0.000729123 0.000082332 15 1 0.000316211 -0.000691898 -0.000291512 16 1 0.000225933 -0.000647753 -0.000363197 ------------------------------------------------------------------- Cartesian Forces: Max 0.006021136 RMS 0.001453681 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000850( 1) 3 C 2 -0.000956( 2) 1 -0.002234( 16) 4 C 3 0.009102( 3) 2 0.000162( 17) 1 -0.000141( 30) 0 5 C 4 -0.001047( 4) 3 0.001709( 18) 2 0.000278( 31) 0 6 C 5 -0.000850( 5) 4 -0.002588( 19) 3 0.000044( 32) 0 7 H 1 -0.000077( 6) 2 0.000077( 20) 3 0.000027( 33) 0 8 H 2 0.000045( 7) 1 -0.000006( 21) 6 0.000232( 34) 0 9 H 5 0.000045( 8) 4 -0.000086( 22) 3 0.000219( 35) 0 10 H 6 0.000007( 9) 5 -0.000250( 23) 4 -0.000094( 36) 0 11 H 6 -0.000077( 10) 5 0.000077( 24) 4 -0.000027( 37) 0 12 H 1 0.000007( 11) 2 -0.000250( 25) 3 0.000094( 38) 0 13 H 3 -0.000044( 12) 2 -0.000755( 26) 1 -0.001199( 39) 0 14 H 3 0.000052( 13) 2 -0.000656( 27) 1 0.001327( 40) 0 15 H 4 0.000052( 14) 3 0.001637( 28) 2 -0.000209( 41) 0 16 H 4 -0.000044( 15) 3 0.001564( 29) 2 0.000166( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009102498 RMS 0.001623707 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 = 0.29082 NET REACTION COORDINATE UP TO THIS POINT = 6.10564 # 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 -0.756507 0.796620 -0.948298 2 6 0 -0.899478 1.030422 0.536603 3 6 0 0.064233 1.486999 1.305665 4 6 0 1.378855 -1.300480 0.572332 5 6 0 0.265878 -1.440558 -0.113465 6 6 0 -0.096405 -0.603037 -1.316521 7 1 0 -1.727740 0.859810 -1.423140 8 1 0 -1.837183 0.741710 0.977849 9 1 0 -0.474942 -2.146740 0.217953 10 1 0 0.796752 -0.408700 -1.897666 11 1 0 -0.778221 -1.153516 -1.952808 12 1 0 -0.140689 1.579017 -1.374735 13 1 0 -0.057218 1.591049 2.367042 14 1 0 1.023631 1.763482 0.908994 15 1 0 2.133529 -0.589908 0.289862 16 1 0 1.579126 -1.878599 1.454243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509979 0.000000 3 C 2.496113 1.314784 0.000000 4 C 3.357069 3.259628 3.167972 0.000000 5 C 2.597534 2.808270 3.259628 1.314784 0.000000 6 C 1.590711 2.597534 3.357069 2.496113 1.509979 7 H 1.082941 2.134413 3.324290 4.277814 3.313828 8 H 2.209280 1.075799 2.068405 3.831173 3.221199 9 H 3.178488 3.221199 3.831173 2.068405 1.075799 10 H 2.183279 3.297564 3.793624 2.689796 2.128364 11 H 2.193751 3.313828 4.277814 3.324290 2.134413 12 H 1.083155 2.128364 2.689796 3.793624 3.297564 13 H 3.480172 2.091461 1.073358 3.693810 3.930387 14 H 2.748317 2.091507 1.074354 3.102803 3.447533 15 H 3.436249 3.447533 3.102803 1.074354 2.091507 16 H 4.287678 3.930387 3.693810 1.073358 2.091461 6 7 8 9 10 6 C 0.000000 7 H 2.193751 0.000000 8 H 3.178488 2.406382 0.000000 9 H 2.209280 3.647195 3.282725 0.000000 10 H 1.083155 2.864847 4.065666 3.018912 0.000000 11 H 1.082941 2.288147 3.647195 2.406382 1.743081 12 H 2.183279 1.743081 3.018912 4.065666 2.259041 13 H 4.287678 4.206047 2.412366 4.331760 4.787065 14 H 3.436249 3.718268 3.038588 4.244183 3.556289 15 H 2.748317 4.466034 4.244183 3.038588 2.570037 16 H 3.480172 5.168518 4.331760 2.412366 3.742727 11 12 13 14 15 11 H 0.000000 12 H 2.864847 0.000000 13 H 5.168518 3.742727 0.000000 14 H 4.466034 2.570037 1.823148 0.000000 15 H 3.718268 3.556289 3.724328 2.674630 0.000000 16 H 4.206047 4.787065 3.943258 3.724328 1.823148 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6623847 3.1177212 2.1424296 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3875711483 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=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 12346391 trying DSYEV. SCF Done: E(RHF) = -231.675124132 A.U. after 10 cycles Convg = 0.5172D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D+01 1.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-01 1.41D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.15D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-05 7.90D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-07 6.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-10 4.92D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.58D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-15 1.38D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000617845 0.000006244 0.000658381 2 6 -0.000442683 0.000499353 0.000654997 3 6 -0.002938462 0.005302670 0.000325893 4 6 0.002008515 -0.005186733 -0.002433670 5 6 0.000200275 -0.000863954 0.000296337 6 6 0.000536104 0.000179566 0.000703979 7 1 0.000079367 0.000024667 0.000004048 8 1 0.000054120 -0.000174681 0.000023416 9 1 -0.000087584 0.000125783 0.000102463 10 1 0.000069833 0.000019185 0.000105294 11 1 0.000070824 0.000042782 0.000008814 12 1 0.000080021 -0.000002418 0.000099611 13 1 -0.000341855 0.000556917 -0.000010230 14 1 -0.000361779 0.000685701 0.000058736 15 1 0.000274846 -0.000664177 -0.000296392 16 1 0.000180613 -0.000550905 -0.000301677 ------------------------------------------------------------------- Cartesian Forces: Max 0.005302670 RMS 0.001285132 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000762( 1) 3 C 2 -0.001023( 2) 1 -0.001963( 16) 4 C 3 0.007840( 3) 2 -0.000268( 17) 1 -0.000369( 30) 0 5 C 4 -0.001152( 4) 3 0.001019( 18) 2 0.000440( 31) 0 6 C 5 -0.000762( 5) 4 -0.002524( 19) 3 0.000185( 32) 0 7 H 1 -0.000072( 6) 2 0.000074( 20) 3 0.000034( 33) 0 8 H 2 0.000023( 7) 1 0.000030( 21) 6 0.000329( 34) 0 9 H 5 0.000023( 8) 4 -0.000158( 22) 3 0.000299( 35) 0 10 H 6 0.000009( 9) 5 -0.000240( 23) 4 -0.000084( 36) 0 11 H 6 -0.000072( 10) 5 0.000074( 24) 4 -0.000034( 37) 0 12 H 1 0.000009( 11) 2 -0.000240( 25) 3 0.000084( 38) 0 13 H 3 -0.000032( 12) 2 -0.000655( 26) 1 -0.001001( 39) 0 14 H 3 0.000032( 13) 2 -0.000678( 27) 1 0.001247( 40) 0 15 H 4 0.000032( 14) 3 0.001556( 28) 2 -0.000256( 41) 0 16 H 4 -0.000032( 15) 3 0.001315( 29) 2 0.000161( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007840097 RMS 0.001420662 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 = 0.29081 NET REACTION COORDINATE UP TO THIS POINT = 6.39645 # 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 -0.753709 0.796692 -0.945422 2 6 0 -0.901789 1.031801 0.538932 3 6 0 0.051783 1.510433 1.307404 4 6 0 1.388140 -1.323132 0.561947 5 6 0 0.265817 -1.443951 -0.112392 6 6 0 -0.093966 -0.602205 -1.313445 7 1 0 -1.723612 0.861213 -1.423009 8 1 0 -1.835758 0.730049 0.979530 9 1 0 -0.482201 -2.139989 0.224477 10 1 0 0.800755 -0.407732 -1.892142 11 1 0 -0.774466 -1.151324 -1.952470 12 1 0 -0.136296 1.579159 -1.369428 13 1 0 -0.074498 1.619439 2.367707 14 1 0 1.007362 1.800993 0.911165 15 1 0 2.150674 -0.623245 0.273394 16 1 0 1.588657 -1.907059 1.439952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510136 0.000000 3 C 2.496691 1.314891 0.000000 4 C 3.369470 3.284815 3.220348 0.000000 5 C 2.598817 2.813693 3.284815 1.314891 0.000000 6 C 1.589847 2.598817 3.369470 2.496691 1.510136 7 H 1.083035 2.133941 3.320944 4.288871 3.315015 8 H 2.209233 1.075863 2.068650 3.844925 3.214838 9 H 3.172771 3.214838 3.844925 2.068650 1.075863 10 H 2.182493 3.298641 3.804918 2.684311 2.127773 11 H 2.193021 3.315015 4.288871 3.320944 2.133941 12 H 1.083160 2.127773 2.684311 3.804918 3.298641 13 H 3.480670 2.091446 1.073346 3.749507 3.956142 14 H 2.748983 2.091667 1.074505 3.166559 3.482415 15 H 3.455022 3.482415 3.166559 1.074505 2.091667 16 H 4.299647 3.956142 3.749507 1.073346 2.091446 6 7 8 9 10 6 C 0.000000 7 H 2.193021 0.000000 8 H 3.172771 2.408729 0.000000 9 H 2.209233 3.641776 3.261800 0.000000 10 H 1.083160 2.864042 4.061065 3.021054 0.000000 11 H 1.083035 2.287250 3.641776 2.408729 1.742955 12 H 2.182493 1.742955 3.021054 4.061065 2.258104 13 H 4.299647 4.202858 2.412486 4.346602 4.798104 14 H 3.455022 3.713459 3.038903 4.268685 3.574868 15 H 2.748983 4.482353 4.268685 3.038903 2.560912 16 H 3.480670 5.179866 4.346602 2.412486 3.737863 11 12 13 14 15 11 H 0.000000 12 H 2.864042 0.000000 13 H 5.179866 3.737863 0.000000 14 H 4.482353 2.560912 1.823430 0.000000 15 H 3.713459 3.574868 3.790405 2.755149 0.000000 16 H 4.202858 4.798104 4.007868 3.790405 1.823430 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6843968 3.0667403 2.1248117 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0100275597 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=4687208. SCF Done: E(RHF) = -231.675929923 A.U. after 10 cycles Convg = 0.4939D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D+01 1.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.99D-01 1.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-05 7.92D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-07 6.70D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-10 4.78D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.51D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-15 1.36D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000587758 0.000036254 0.000579168 2 6 -0.000285532 0.000276235 0.000629374 3 6 -0.002677786 0.004689040 0.000190914 4 6 0.001705369 -0.004604854 -0.002254133 5 6 0.000135445 -0.000616390 0.000394541 6 6 0.000523076 0.000173405 0.000615250 7 1 0.000074142 0.000026644 0.000003678 8 1 0.000101888 -0.000204126 0.000025373 9 1 -0.000077394 0.000176017 0.000125382 10 1 0.000068353 0.000015766 0.000097784 11 1 0.000068771 0.000038033 0.000006674 12 1 0.000075111 0.000001436 0.000094014 13 1 -0.000297514 0.000465706 -0.000004059 14 1 -0.000376371 0.000642238 0.000042510 15 1 0.000230423 -0.000644387 -0.000295977 16 1 0.000144259 -0.000471016 -0.000250493 ------------------------------------------------------------------- Cartesian Forces: Max 0.004689040 RMS 0.001143186 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000677( 1) 3 C 2 -0.001090( 2) 1 -0.001707( 16) 4 C 3 0.006743( 3) 2 -0.000699( 17) 1 -0.000536( 30) 0 5 C 4 -0.001251( 4) 3 0.000370( 18) 2 0.000581( 31) 0 6 C 5 -0.000677( 5) 4 -0.002450( 19) 3 0.000287( 32) 0 7 H 1 -0.000068( 6) 2 0.000070( 20) 3 0.000038( 33) 0 8 H 2 -0.000006( 7) 1 0.000065( 21) 6 0.000410( 34) 0 9 H 5 -0.000006( 8) 4 -0.000222( 22) 3 0.000364( 35) 0 10 H 6 0.000010( 9) 5 -0.000229( 23) 4 -0.000073( 36) 0 11 H 6 -0.000068( 10) 5 0.000070( 24) 4 -0.000038( 37) 0 12 H 1 0.000010( 11) 2 -0.000229( 25) 3 0.000073( 38) 0 13 H 3 -0.000022( 12) 2 -0.000571( 26) 1 -0.000838( 39) 0 14 H 3 0.000005( 13) 2 -0.000696( 27) 1 0.001177( 40) 0 15 H 4 0.000005( 14) 3 0.001485( 28) 2 -0.000296( 41) 0 16 H 4 -0.000022( 15) 3 0.001109( 29) 2 0.000155( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006743343 RMS 0.001256684 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 = 0.29080 NET REACTION COORDINATE UP TO THIS POINT = 6.68726 # 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 -0.750754 0.796900 -0.942616 2 6 0 -0.903590 1.032254 0.541322 3 6 0 0.039192 1.533555 1.308818 4 6 0 1.397042 -1.345583 0.551371 5 6 0 0.265426 -1.446488 -0.110788 6 6 0 -0.091337 -0.601304 -1.310457 7 1 0 -1.719365 0.862857 -1.422836 8 1 0 -1.832596 0.715114 0.981774 9 1 0 -0.490603 -2.130403 0.233173 10 1 0 0.805099 -0.406839 -1.886499 11 1 0 -0.770448 -1.149195 -1.952169 12 1 0 -0.131712 1.579543 -1.363919 13 1 0 -0.091225 1.645821 2.368271 14 1 0 0.989694 1.840571 0.912419 15 1 0 2.168234 -0.658364 0.254996 16 1 0 1.597065 -1.933973 1.426495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510239 0.000000 3 C 2.497124 1.314987 0.000000 4 C 3.381606 3.308642 3.272142 0.000000 5 C 2.599490 2.817091 3.308642 1.314987 0.000000 6 C 1.589060 2.599490 3.381606 2.497124 1.510239 7 H 1.083129 2.133566 3.317272 4.299615 3.315711 8 H 2.209151 1.075932 2.068912 3.855163 3.204358 9 H 3.165322 3.204358 3.855163 2.068912 1.075932 10 H 2.181876 3.299230 3.815991 2.678590 2.127267 11 H 2.192458 3.315711 4.299615 3.317272 2.133566 12 H 1.083161 2.127267 2.678590 3.815991 3.299230 13 H 3.481036 2.091445 1.073337 3.803230 3.979360 14 H 2.749466 2.091797 1.074637 3.232316 3.517992 15 H 3.474559 3.517992 3.232316 1.074637 2.091797 16 H 4.310755 3.979360 3.803230 1.073337 2.091445 6 7 8 9 10 6 C 0.000000 7 H 2.192458 0.000000 8 H 3.165322 2.411804 0.000000 9 H 2.209151 3.634808 3.233932 0.000000 10 H 1.083161 2.863569 4.055022 3.023660 0.000000 11 H 1.083129 2.286698 3.634808 2.411804 1.742914 12 H 2.181876 1.742914 3.023660 4.055022 2.257525 13 H 4.310755 4.199567 2.412667 4.356376 4.808313 14 H 3.474559 3.707876 3.039209 4.292003 3.594283 15 H 2.749466 4.499184 4.292003 3.039209 2.550961 16 H 3.481036 5.190342 4.356376 2.412667 3.732998 11 12 13 14 15 11 H 0.000000 12 H 2.863569 0.000000 13 H 5.190342 3.732998 0.000000 14 H 4.499184 2.550961 1.823683 0.000000 15 H 3.707876 3.594283 3.857506 2.840042 0.000000 16 H 4.199567 4.808313 4.068438 3.857506 1.823683 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7073926 3.0185207 2.1083291 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6642396664 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=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 12346391 trying DSYEV. SCF Done: E(RHF) = -231.676656067 A.U. after 10 cycles Convg = 0.3846D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D+01 1.88D+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= 4.98D-01 1.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-03 1.55D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-05 8.10D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 6.67D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-10 4.62D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-12 2.45D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.94D-15 1.35D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000559164 0.000056000 0.000506791 2 6 -0.000144683 0.000090297 0.000608675 3 6 -0.002459079 0.004168673 0.000080964 4 6 0.001447625 -0.004114968 -0.002098304 5 6 0.000088025 -0.000403128 0.000478864 6 6 0.000504845 0.000171178 0.000537092 7 1 0.000068708 0.000027387 0.000003929 8 1 0.000150074 -0.000221606 0.000023848 9 1 -0.000058862 0.000221414 0.000140398 10 1 0.000065953 0.000012292 0.000090155 11 1 0.000065799 0.000033555 0.000005552 12 1 0.000069535 0.000004696 0.000088156 13 1 -0.000260336 0.000392223 0.000000703 14 1 -0.000395936 0.000597824 0.000032723 15 1 0.000183282 -0.000630330 -0.000290381 16 1 0.000115886 -0.000405506 -0.000209164 ------------------------------------------------------------------- Cartesian Forces: Max 0.004168673 RMS 0.001025322 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000599( 1) 3 C 2 -0.001153( 2) 1 -0.001470( 16) 4 C 3 0.005814( 3) 2 -0.001074( 17) 1 -0.000649( 30) 0 5 C 4 -0.001337( 4) 3 -0.000183( 18) 2 0.000696( 31) 0 6 C 5 -0.000599( 5) 4 -0.002363( 19) 3 0.000357( 32) 0 7 H 1 -0.000063( 6) 2 0.000064( 20) 3 0.000040( 33) 0 8 H 2 -0.000041( 7) 1 0.000098( 21) 6 0.000471( 34) 0 9 H 5 -0.000041( 8) 4 -0.000278( 22) 3 0.000411( 35) 0 10 H 6 0.000010( 9) 5 -0.000216( 23) 4 -0.000063( 36) 0 11 H 6 -0.000063( 10) 5 0.000064( 24) 4 -0.000040( 37) 0 12 H 1 0.000010( 11) 2 -0.000216( 25) 3 0.000063( 38) 0 13 H 3 -0.000014( 12) 2 -0.000500( 26) 1 -0.000707( 39) 0 14 H 3 -0.000029( 13) 2 -0.000709( 27) 1 0.001114( 40) 0 15 H 4 -0.000029( 14) 3 0.001419( 28) 2 -0.000328( 41) 0 16 H 4 -0.000014( 15) 3 0.000943( 29) 2 0.000148( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005813762 RMS 0.001131036 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 = 0.29080 NET REACTION COORDINATE UP TO THIS POINT = 6.97806 # 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 -0.747663 0.797221 -0.939908 2 6 0 -0.904819 1.031800 0.543758 3 6 0 0.026467 1.556292 1.309930 4 6 0 1.405517 -1.367798 0.540657 5 6 0 0.264757 -1.448129 -0.108664 6 6 0 -0.088556 -0.600325 -1.307576 7 1 0 -1.715064 0.864681 -1.422567 8 1 0 -1.827605 0.697203 0.984545 9 1 0 -0.499878 -2.118064 0.243902 10 1 0 0.809699 -0.406051 -1.880837 11 1 0 -0.766244 -1.147164 -1.951846 12 1 0 -0.127033 1.580164 -1.358302 13 1 0 -0.107419 1.670300 2.368758 14 1 0 0.970606 1.881860 0.912825 15 1 0 2.185949 -0.695113 0.234872 16 1 0 1.604418 -1.959422 1.413847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510295 0.000000 3 C 2.497446 1.315068 0.000000 4 C 3.393459 3.331026 3.323231 0.000000 5 C 2.599530 2.818441 3.331026 1.315068 0.000000 6 C 1.588313 2.599530 3.393459 2.497446 1.510295 7 H 1.083225 2.133275 3.313276 4.310017 3.315889 8 H 2.209027 1.076003 2.069177 3.861909 3.189911 9 H 3.156214 3.189911 3.861909 2.069177 1.076003 10 H 2.181418 3.299341 3.826909 2.672750 2.126849 11 H 2.192030 3.315889 4.310017 3.313276 2.133275 12 H 1.083159 2.126849 2.672750 3.826909 3.299341 13 H 3.481300 2.091448 1.073332 3.854993 4.000092 14 H 2.749819 2.091896 1.074748 3.299687 3.553939 15 H 3.494746 3.553939 3.299687 1.074748 2.091896 16 H 4.321056 4.000092 3.854993 1.073332 2.091448 6 7 8 9 10 6 C 0.000000 7 H 2.192030 0.000000 8 H 3.156214 2.415555 0.000000 9 H 2.209027 3.626371 3.199553 0.000000 10 H 1.083159 2.863425 4.047587 3.026631 0.000000 11 H 1.083225 2.286464 3.626371 2.415555 1.742954 12 H 2.181418 1.742954 3.026631 4.047587 2.257334 13 H 4.321056 4.196152 2.412882 4.361277 4.817821 14 H 3.494746 3.701558 3.039496 4.313834 3.614550 15 H 2.749819 4.516411 4.313834 3.039496 2.540442 16 H 3.481300 5.199978 4.361277 2.412882 3.728201 11 12 13 14 15 11 H 0.000000 12 H 2.863425 0.000000 13 H 5.199978 3.728201 0.000000 14 H 4.516411 2.540442 1.823907 0.000000 15 H 3.701558 3.614550 3.925326 2.928731 0.000000 16 H 4.196152 4.817821 4.125181 3.925326 1.823907 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7313758 2.9730684 2.0929477 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3506451479 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=4687208. SCF Done: E(RHF) = -231.677316696 A.U. after 10 cycles Convg = 0.2827D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D+01 1.88D+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= 4.98D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-05 8.28D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-07 6.64D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.28D-10 4.45D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.39D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.69D-15 1.33D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000531020 0.000067655 0.000443927 2 6 -0.000023732 -0.000051869 0.000591763 3 6 -0.002276183 0.003729074 -0.000006240 4 6 0.001229753 -0.003704795 -0.001961950 5 6 0.000060252 -0.000229945 0.000544914 6 6 0.000482827 0.000169842 0.000470811 7 1 0.000063177 0.000026995 0.000004718 8 1 0.000195625 -0.000226954 0.000019619 9 1 -0.000033717 0.000259333 0.000147552 10 1 0.000062759 0.000008988 0.000082533 11 1 0.000062038 0.000029410 0.000005354 12 1 0.000063564 0.000007280 0.000082084 13 1 -0.000229363 0.000334083 0.000003671 14 1 -0.000417287 0.000552041 0.000028092 15 1 0.000134961 -0.000618927 -0.000279968 16 1 0.000094305 -0.000352211 -0.000176880 ------------------------------------------------------------------- Cartesian Forces: Max 0.003729074 RMS 0.000928120 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000531( 1) 3 C 2 -0.001206( 2) 1 -0.001253( 16) 4 C 3 0.005044( 3) 2 -0.001359( 17) 1 -0.000713( 30) 0 5 C 4 -0.001406( 4) 3 -0.000607( 18) 2 0.000783( 31) 0 6 C 5 -0.000531( 5) 4 -0.002261( 19) 3 0.000399( 32) 0 7 H 1 -0.000059( 6) 2 0.000057( 20) 3 0.000040( 33) 0 8 H 2 -0.000079( 7) 1 0.000129( 21) 6 0.000510( 34) 0 9 H 5 -0.000079( 8) 4 -0.000322( 22) 3 0.000438( 35) 0 10 H 6 0.000010( 9) 5 -0.000201( 23) 4 -0.000053( 36) 0 11 H 6 -0.000059( 10) 5 0.000057( 24) 4 -0.000040( 37) 0 12 H 1 0.000010( 11) 2 -0.000201( 25) 3 0.000053( 38) 0 13 H 3 -0.000009( 12) 2 -0.000441( 26) 1 -0.000603( 39) 0 14 H 3 -0.000066( 13) 2 -0.000714( 27) 1 0.001054( 40) 0 15 H 4 -0.000066( 14) 3 0.001355( 28) 2 -0.000352( 41) 0 16 H 4 -0.000009( 15) 3 0.000810( 29) 2 0.000139( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005044137 RMS 0.001036568 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 = 0.29081 NET REACTION COORDINATE UP TO THIS POINT = 7.26887 # 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 -0.744463 0.797627 -0.937306 2 6 0 -0.905457 1.030548 0.546226 3 6 0 0.013606 1.578606 1.310776 4 6 0 1.413543 -1.389773 0.529852 5 6 0 0.263898 -1.448914 -0.106073 6 6 0 -0.085662 -0.599272 -1.304804 7 1 0 -1.710774 0.866613 -1.422150 8 1 0 -1.820796 0.676834 0.987782 9 1 0 -0.509667 -2.103239 0.256397 10 1 0 0.814461 -0.405385 -1.875251 11 1 0 -0.761941 -1.145260 -1.951436 12 1 0 -0.122352 1.581000 -1.352671 13 1 0 -0.123139 1.693093 2.369184 14 1 0 0.950120 1.924418 0.912494 15 1 0 2.203534 -0.733278 0.213304 16 1 0 1.610839 -1.983576 1.401922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510311 0.000000 3 C 2.497693 1.315135 0.000000 4 C 3.405035 3.352011 3.373564 0.000000 5 C 2.598978 2.817910 3.352011 1.315135 0.000000 6 C 1.587577 2.598978 3.405035 2.497693 1.510311 7 H 1.083323 2.133053 3.308973 4.320062 3.315577 8 H 2.208857 1.076072 2.069432 3.865425 3.171951 9 H 3.145645 3.171951 3.865425 2.069432 1.076072 10 H 2.181106 3.299026 3.837753 2.666915 2.126514 11 H 2.191706 3.315577 4.320062 3.308973 2.133053 12 H 1.083154 2.126514 2.666915 3.837753 3.299026 13 H 3.481491 2.091450 1.073329 3.904945 4.018570 14 H 2.750096 2.091967 1.074836 3.368239 3.589951 15 H 3.515432 3.589951 3.368239 1.074836 2.091967 16 H 4.330650 4.018570 3.904945 1.073329 2.091450 6 7 8 9 10 6 C 0.000000 7 H 2.191706 0.000000 8 H 3.145645 2.419895 0.000000 9 H 2.208857 3.616656 3.159555 0.000000 10 H 1.083154 2.863579 4.038902 3.029843 0.000000 11 H 1.083323 2.286494 3.616656 2.419895 1.743061 12 H 2.181106 1.743061 3.029843 4.038902 2.257528 13 H 4.330650 4.192597 2.413109 4.361813 4.826793 14 H 3.515432 3.694573 3.039755 4.333990 3.635644 15 H 2.750096 4.533891 4.333990 3.039755 2.529645 16 H 3.481491 5.208845 4.361813 2.413109 3.723542 11 12 13 14 15 11 H 0.000000 12 H 2.863579 0.000000 13 H 5.208845 3.723542 0.000000 14 H 4.533891 2.529645 1.824101 0.000000 15 H 3.694573 3.635644 3.993558 3.020474 0.000000 16 H 4.192597 4.826793 4.178537 3.993558 1.824101 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7564077 2.9302041 2.0785431 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0674791538 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=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 12346391 trying DSYEV. SCF Done: E(RHF) = -231.677922909 A.U. after 10 cycles Convg = 0.2540D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D+01 1.88D+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= 4.97D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-05 8.47D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-07 6.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-10 4.26D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-12 2.34D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.47D-15 1.30D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000502607 0.000073063 0.000391597 2 6 0.000076176 -0.000148418 0.000577075 3 6 -0.002122584 0.003357008 -0.000073196 4 6 0.001045883 -0.003361300 -0.001840656 5 6 0.000052423 -0.000098053 0.000590325 6 6 0.000458095 0.000167444 0.000416427 7 1 0.000057644 0.000025614 0.000005959 8 1 0.000235179 -0.000221176 0.000013866 9 1 -0.000004671 0.000287393 0.000147661 10 1 0.000058904 0.000006034 0.000074982 11 1 0.000057641 0.000025621 0.000005961 12 1 0.000057429 0.000009161 0.000075805 13 1 -0.000203871 0.000288809 0.000004966 14 1 -0.000436726 0.000504999 0.000027066 15 1 0.000087667 -0.000606905 -0.000265455 16 1 0.000078204 -0.000309293 -0.000152383 ------------------------------------------------------------------- Cartesian Forces: Max 0.003361300 RMS 0.000847580 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000473( 1) 3 C 2 -0.001247( 2) 1 -0.001057( 16) 4 C 3 0.004420( 3) 2 -0.001535( 17) 1 -0.000734( 30) 0 5 C 4 -0.001453( 4) 3 -0.000890( 18) 2 0.000841( 31) 0 6 C 5 -0.000473( 5) 4 -0.002143( 19) 3 0.000417( 32) 0 7 H 1 -0.000054( 6) 2 0.000049( 20) 3 0.000038( 33) 0 8 H 2 -0.000116( 7) 1 0.000155( 21) 6 0.000527( 34) 0 9 H 5 -0.000116( 8) 4 -0.000352( 22) 3 0.000445( 35) 0 10 H 6 0.000009( 9) 5 -0.000186( 23) 4 -0.000044( 36) 0 11 H 6 -0.000054( 10) 5 0.000049( 24) 4 -0.000038( 37) 0 12 H 1 0.000009( 11) 2 -0.000186( 25) 3 0.000044( 38) 0 13 H 3 -0.000005( 12) 2 -0.000393( 26) 1 -0.000522( 39) 0 14 H 3 -0.000105( 13) 2 -0.000711( 27) 1 0.000995( 40) 0 15 H 4 -0.000105( 14) 3 0.001288( 28) 2 -0.000368( 41) 0 16 H 4 -0.000005( 15) 3 0.000705( 29) 2 0.000130( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004419919 RMS 0.000962610 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 = 0.29082 NET REACTION COORDINATE UP TO THIS POINT = 7.55969 # 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 -0.741185 0.798094 -0.934799 2 6 0 -0.905525 1.028671 0.548718 3 6 0 0.000594 1.600501 1.311397 4 6 0 1.421120 -1.411536 0.518988 5 6 0 0.262962 -1.448949 -0.103097 6 6 0 -0.082691 -0.598155 -1.302126 7 1 0 -1.706547 0.868572 -1.421536 8 1 0 -1.812281 0.654665 0.991409 9 1 0 -0.519577 -2.086340 0.270302 10 1 0 0.819286 -0.404847 -1.869819 11 1 0 -0.757621 -1.143499 -1.950873 12 1 0 -0.117752 1.582017 -1.347113 13 1 0 -0.138488 1.714509 2.369552 14 1 0 0.928302 1.967785 0.911558 15 1 0 2.220720 -0.772614 0.190611 16 1 0 1.616487 -2.006679 1.390578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510297 0.000000 3 C 2.497898 1.315188 0.000000 4 C 3.416362 3.371761 3.423182 0.000000 5 C 2.597930 2.815817 3.371761 1.315188 0.000000 6 C 1.586838 2.597930 3.416362 2.497898 1.510297 7 H 1.083422 2.132878 3.304387 4.329761 3.314839 8 H 2.208641 1.076133 2.069665 3.866167 3.151153 9 H 3.133901 3.151153 3.866167 2.069665 1.076133 10 H 2.180918 3.298374 3.848612 2.661208 2.126254 11 H 2.191451 3.314839 4.329761 3.304387 2.132878 12 H 1.083147 2.126254 2.661208 3.848612 3.298374 13 H 3.481638 2.091449 1.073328 3.953369 4.035173 14 H 2.750346 2.092011 1.074901 3.437557 3.625779 15 H 3.536461 3.625779 3.437557 1.074901 2.092011 16 H 4.339672 4.035173 3.953369 1.073328 2.091449 6 7 8 9 10 6 C 0.000000 7 H 2.191451 0.000000 8 H 3.133901 2.424714 0.000000 9 H 2.208641 3.605929 3.115154 0.000000 10 H 1.083147 2.863982 4.029186 3.033166 0.000000 11 H 1.083422 2.286720 3.605929 2.424714 1.743219 12 H 2.180918 1.743219 3.033166 4.029186 2.258072 13 H 4.339672 4.188886 2.413324 4.358731 4.835419 14 H 3.536461 3.687008 3.039976 4.352413 3.657503 15 H 2.750346 4.551477 4.352413 3.039976 2.518857 16 H 3.481638 5.217050 4.358731 2.413324 3.719084 11 12 13 14 15 11 H 0.000000 12 H 2.863982 0.000000 13 H 5.217050 3.719084 0.000000 14 H 4.551477 2.518857 1.824263 0.000000 15 H 3.687008 3.657503 4.061949 3.114466 0.000000 16 H 4.188886 4.835419 4.229134 4.061949 1.824263 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7826004 2.8895952 2.0649201 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8110657194 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=4687208. SCF Done: E(RHF) = -231.678482754 A.U. after 10 cycles Convg = 0.2632D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D+01 1.88D+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= 4.96D-01 1.38D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.99D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-05 8.66D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 6.59D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.94D-10 4.12D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-12 2.31D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-15 1.27D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000473599 0.000073855 0.000349610 2 6 0.000155466 -0.000201370 0.000563175 3 6 -0.001991704 0.003039293 -0.000122839 4 6 0.000890134 -0.003071257 -0.001730409 5 6 0.000063065 -0.000005448 0.000614718 6 6 0.000431589 0.000162930 0.000373044 7 1 0.000052208 0.000023447 0.000007531 8 1 0.000265933 -0.000206130 0.000007843 9 1 0.000025323 0.000304053 0.000142063 10 1 0.000054543 0.000003565 0.000067565 11 1 0.000052797 0.000022199 0.000007203 12 1 0.000051342 0.000010352 0.000069351 13 1 -0.000183215 0.000253935 0.000005035 14 1 -0.000450977 0.000457192 0.000028074 15 1 0.000043606 -0.000591504 -0.000247818 16 1 0.000066292 -0.000275111 -0.000134147 ------------------------------------------------------------------- Cartesian Forces: Max 0.003071257 RMS 0.000779652 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000426( 1) 3 C 2 -0.001272( 2) 1 -0.000882( 16) 4 C 3 0.003922( 3) 2 -0.001600( 17) 1 -0.000718( 30) 0 5 C 4 -0.001476( 4) 3 -0.001034( 18) 2 0.000869( 31) 0 6 C 5 -0.000426( 5) 4 -0.002011( 19) 3 0.000414( 32) 0 7 H 1 -0.000050( 6) 2 0.000041( 20) 3 0.000035( 33) 0 8 H 2 -0.000149( 7) 1 0.000176( 21) 6 0.000522( 34) 0 9 H 5 -0.000149( 8) 4 -0.000370( 22) 3 0.000434( 35) 0 10 H 6 0.000009( 9) 5 -0.000171( 23) 4 -0.000036( 36) 0 11 H 6 -0.000050( 10) 5 0.000041( 24) 4 -0.000035( 37) 0 12 H 1 0.000009( 11) 2 -0.000171( 25) 3 0.000036( 38) 0 13 H 3 -0.000004( 12) 2 -0.000353( 26) 1 -0.000459( 39) 0 14 H 3 -0.000140( 13) 2 -0.000699( 27) 1 0.000933( 40) 0 15 H 4 -0.000140( 14) 3 0.001217( 28) 2 -0.000375( 41) 0 16 H 4 -0.000004( 15) 3 0.000623( 29) 2 0.000122( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003921579 RMS 0.000898881 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 = 0.29085 NET REACTION COORDINATE UP TO THIS POINT = 7.85054 # 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 -0.737855 0.798597 -0.932360 2 6 0 -0.905072 1.026380 0.551234 3 6 0 -0.012596 1.622023 1.311839 4 6 0 1.428276 -1.433151 0.508081 5 6 0 0.262070 -1.448386 -0.099830 6 6 0 -0.079672 -0.596993 -1.299513 7 1 0 -1.702424 0.870488 -1.420684 8 1 0 -1.802244 0.631399 0.995354 9 1 0 -0.529229 -2.067858 0.285230 10 1 0 0.824091 -0.404432 -1.864599 11 1 0 -0.753355 -1.141885 -1.950101 12 1 0 -0.113296 1.583171 -1.341698 13 1 0 -0.153601 1.734910 2.369860 14 1 0 0.905248 2.011533 0.910155 15 1 0 2.237283 -0.812870 0.167108 16 1 0 1.621536 -2.029029 1.379639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510264 0.000000 3 C 2.498092 1.315228 0.000000 4 C 3.427490 3.390526 3.472208 0.000000 5 C 2.596515 2.812574 3.390526 1.315228 0.000000 6 C 1.586089 2.596515 3.427490 2.498092 1.510264 7 H 1.083523 2.132729 3.299547 4.339144 3.313769 8 H 2.208383 1.076183 2.069865 3.864720 3.128310 9 H 3.121316 3.128310 3.864720 2.069865 1.076183 10 H 2.180831 3.297495 3.859575 2.655732 2.126057 11 H 2.191234 3.313769 4.339144 3.299547 2.132729 12 H 1.083138 2.126057 2.655732 3.859575 3.297495 13 H 3.481766 2.091441 1.073329 4.000646 4.050374 14 H 2.750611 2.092034 1.074944 3.507288 3.661255 15 H 3.557683 3.661255 3.507288 1.074944 2.092034 16 H 4.348280 4.050374 4.000646 1.073329 2.091441 6 7 8 9 10 6 C 0.000000 7 H 2.191234 0.000000 8 H 3.121316 2.429890 0.000000 9 H 2.208383 3.594497 3.067707 0.000000 10 H 1.083138 2.864569 4.018694 3.036483 0.000000 11 H 1.083523 2.287063 3.594497 2.429890 1.743412 12 H 2.180831 1.743412 3.036483 4.018694 2.258911 13 H 4.348280 4.185009 2.413510 4.352910 4.843894 14 H 3.557683 3.678960 3.040154 4.369174 3.680045 15 H 2.750611 4.569034 4.369174 3.040154 2.508340 16 H 3.481766 5.224722 4.352910 2.413510 3.714878 11 12 13 14 15 11 H 0.000000 12 H 2.864569 0.000000 13 H 5.224722 3.714878 0.000000 14 H 4.569034 2.508340 1.824396 0.000000 15 H 3.678960 3.680045 4.130330 3.209936 0.000000 16 H 4.185009 4.843894 4.277720 4.130330 1.824396 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8101072 2.8508081 2.0518413 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5763985113 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=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 12346391 trying DSYEV. SCF Done: E(RHF) = -231.679001694 A.U. after 10 cycles Convg = 0.2730D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D+01 1.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-01 1.38D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-05 8.84D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-07 6.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.79D-10 3.99D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-12 2.28D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-15 1.23D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000444003 0.000071447 0.000316993 2 6 0.000215396 -0.000215522 0.000549106 3 6 -0.001877268 0.002763633 -0.000158450 4 6 0.000757012 -0.002822004 -0.001627925 5 6 0.000089318 0.000051809 0.000619436 6 6 0.000404162 0.000155925 0.000339217 7 1 0.000046983 0.000020732 0.000009281 8 1 0.000286296 -0.000184069 0.000002559 9 1 0.000053767 0.000308977 0.000132270 10 1 0.000049848 0.000001656 0.000060378 11 1 0.000047725 0.000019160 0.000008867 12 1 0.000045489 0.000010898 0.000062810 13 1 -0.000166717 0.000227135 0.000004399 14 1 -0.000457861 0.000409280 0.000029784 15 1 0.000004433 -0.000570951 -0.000228097 16 1 0.000057414 -0.000248106 -0.000120628 ------------------------------------------------------------------- Cartesian Forces: Max 0.002822004 RMS 0.000720710 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000389( 1) 3 C 2 -0.001280( 2) 1 -0.000728( 16) 4 C 3 0.003527( 3) 2 -0.001561( 17) 1 -0.000674( 30) 0 5 C 4 -0.001475( 4) 3 -0.001052( 18) 2 0.000871( 31) 0 6 C 5 -0.000389( 5) 4 -0.001867( 19) 3 0.000397( 32) 0 7 H 1 -0.000047( 6) 2 0.000032( 20) 3 0.000031( 33) 0 8 H 2 -0.000176( 7) 1 0.000192( 21) 6 0.000498( 34) 0 9 H 5 -0.000176( 8) 4 -0.000376( 22) 3 0.000407( 35) 0 10 H 6 0.000008( 9) 5 -0.000154( 23) 4 -0.000030( 36) 0 11 H 6 -0.000047( 10) 5 0.000032( 24) 4 -0.000031( 37) 0 12 H 1 0.000008( 11) 2 -0.000154( 25) 3 0.000030( 38) 0 13 H 3 -0.000004( 12) 2 -0.000322( 26) 1 -0.000411( 39) 0 14 H 3 -0.000170( 13) 2 -0.000677( 27) 1 0.000868( 40) 0 15 H 4 -0.000170( 14) 3 0.001140( 28) 2 -0.000375( 41) 0 16 H 4 -0.000004( 15) 3 0.000560( 29) 2 0.000114( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003527169 RMS 0.000838130 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 = 0.29086 NET REACTION COORDINATE UP TO THIS POINT = 8.14140 # 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 -0.734494 0.799118 -0.929950 2 6 0 -0.904172 1.023896 0.553778 3 6 0 -0.025991 1.643243 1.312140 4 6 0 1.435048 -1.454693 0.497131 5 6 0 0.261334 -1.447403 -0.096374 6 6 0 -0.076625 -0.595805 -1.296927 7 1 0 -1.698425 0.872297 -1.419567 8 1 0 -1.790925 0.607723 0.999556 9 1 0 -0.538291 -2.048319 0.300802 10 1 0 0.828806 -0.404123 -1.859620 11 1 0 -0.749197 -1.140412 -1.949072 12 1 0 -0.109023 1.584416 -1.336473 13 1 0 -0.168630 1.754667 2.370098 14 1 0 0.881079 2.055283 0.908407 15 1 0 2.253051 -0.853801 0.143082 16 1 0 1.626157 -2.050936 1.368916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510220 0.000000 3 C 2.498297 1.315258 0.000000 4 C 3.438478 3.408601 3.520807 0.000000 5 C 2.594875 2.808633 3.408601 1.315258 0.000000 6 C 1.585331 2.594875 3.438478 2.498297 1.510220 7 H 1.083625 2.132583 3.294482 4.348249 3.312477 8 H 2.208092 1.076220 2.070025 3.861721 3.104250 9 H 3.108238 3.104250 3.861721 2.070025 1.076220 10 H 2.180821 3.296504 3.870716 2.650567 2.125910 11 H 2.191027 3.312477 4.348249 3.294482 2.132583 12 H 1.083129 2.125910 2.650567 3.870716 3.296504 13 H 3.481895 2.091427 1.073330 4.047194 4.064677 14 H 2.750923 2.092042 1.074966 3.577144 3.696278 15 H 3.578961 3.696278 3.577144 1.074966 2.092042 16 H 4.356634 4.064677 4.047194 1.073330 2.091427 6 7 8 9 10 6 C 0.000000 7 H 2.191027 0.000000 8 H 3.108238 2.435305 0.000000 9 H 2.208092 3.582678 3.018594 0.000000 10 H 1.083129 2.865273 4.007706 3.039697 0.000000 11 H 1.083625 2.287445 3.582678 2.435305 1.743622 12 H 2.180821 1.743622 3.039697 4.007706 2.259976 13 H 4.356634 4.180958 2.413650 4.345266 4.852398 14 H 3.578961 3.670525 3.040286 4.384443 3.703158 15 H 2.750923 4.586442 4.384443 3.040286 2.498299 16 H 3.481895 5.231995 4.345266 2.413650 3.710958 11 12 13 14 15 11 H 0.000000 12 H 2.865273 0.000000 13 H 5.231995 3.710958 0.000000 14 H 4.586442 2.498299 1.824500 0.000000 15 H 3.670525 3.703158 4.198600 3.306176 0.000000 16 H 4.180958 4.852398 4.325071 4.198600 1.824500 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8391021 2.8133799 2.0390625 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3579082360 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=4687208. SCF Done: E(RHF) = -231.679483093 A.U. after 10 cycles Convg = 0.2823D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D+01 1.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-01 1.37D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.44D-05 9.01D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-07 6.54D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.65D-10 3.84D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-12 2.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D-15 1.20D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000414072 0.000067014 0.000292356 2 6 0.000257478 -0.000197519 0.000534217 3 6 -0.001773545 0.002519437 -0.000183130 4 6 0.000641943 -0.002602280 -0.001530557 5 6 0.000127193 0.000078732 0.000606894 6 6 0.000376569 0.000146535 0.000313276 7 1 0.000042078 0.000017716 0.000011042 8 1 0.000295854 -0.000157377 -0.000001338 9 1 0.000078777 0.000302906 0.000119753 10 1 0.000044999 0.000000327 0.000053540 11 1 0.000042645 0.000016514 0.000010725 12 1 0.000040026 0.000010872 0.000056314 13 1 -0.000153637 0.000206327 0.000003463 14 1 -0.000456293 0.000362031 0.000031201 15 1 -0.000028772 -0.000544472 -0.000207282 16 1 0.000050614 -0.000226762 -0.000110474 ------------------------------------------------------------------- Cartesian Forces: Max 0.002602280 RMS 0.000667848 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000360( 1) 3 C 2 -0.001272( 2) 1 -0.000595( 16) 4 C 3 0.003215( 3) 2 -0.001433( 17) 1 -0.000607( 30) 0 5 C 4 -0.001452( 4) 3 -0.000963( 18) 2 0.000849( 31) 0 6 C 5 -0.000360( 5) 4 -0.001716( 19) 3 0.000368( 32) 0 7 H 1 -0.000043( 6) 2 0.000024( 20) 3 0.000026( 33) 0 8 H 2 -0.000194( 7) 1 0.000202( 21) 6 0.000459( 34) 0 9 H 5 -0.000194( 8) 4 -0.000370( 22) 3 0.000368( 35) 0 10 H 6 0.000007( 9) 5 -0.000139( 23) 4 -0.000024( 36) 0 11 H 6 -0.000043( 10) 5 0.000024( 24) 4 -0.000026( 37) 0 12 H 1 0.000007( 11) 2 -0.000139( 25) 3 0.000024( 38) 0 13 H 3 -0.000004( 12) 2 -0.000297( 26) 1 -0.000373( 39) 0 14 H 3 -0.000193( 13) 2 -0.000647( 27) 1 0.000799( 40) 0 15 H 4 -0.000193( 14) 3 0.001056( 28) 2 -0.000368( 41) 0 16 H 4 -0.000004( 15) 3 0.000510( 29) 2 0.000108( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003214592 RMS 0.000776831 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 = 0.29086 NET REACTION COORDINATE UP TO THIS POINT = 8.43227 # 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 -0.731114 0.799641 -0.927526 2 6 0 -0.902911 1.021431 0.556360 3 6 0 -0.039621 1.664243 1.312330 4 6 0 1.441484 -1.476241 0.486128 5 6 0 0.260856 -1.446182 -0.092822 6 6 0 -0.073561 -0.594612 -1.294327 7 1 0 -1.694553 0.873955 -1.418169 8 1 0 -1.778594 0.584257 1.003971 9 1 0 -0.546495 -2.028244 0.316672 10 1 0 0.833383 -0.403899 -1.854890 11 1 0 -0.745180 -1.139062 -1.947756 12 1 0 -0.104949 1.585709 -1.331462 13 1 0 -0.183727 1.774130 2.370251 14 1 0 0.855937 2.098717 0.906411 15 1 0 2.267904 -0.895169 0.118777 16 1 0 1.630502 -2.072698 1.358224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510173 0.000000 3 C 2.498530 1.315282 0.000000 4 C 3.449382 3.426293 3.569163 0.000000 5 C 2.593156 2.804444 3.426293 1.315282 0.000000 6 C 1.584570 2.593156 3.449382 2.498530 1.510173 7 H 1.083728 2.132419 3.289221 4.357120 3.311073 8 H 2.207778 1.076242 2.070141 3.857812 3.079772 9 H 3.095004 3.079772 3.857812 2.070141 1.076242 10 H 2.180863 3.295513 3.882090 2.645764 2.125800 11 H 2.190808 3.311073 4.357120 3.289221 2.132419 12 H 1.083120 2.125800 2.645764 3.882090 3.295513 13 H 3.482039 2.091407 1.073331 4.093427 4.078578 14 H 2.751301 2.092040 1.074971 3.646893 3.730804 15 H 3.600172 3.730804 3.646893 1.074971 2.092040 16 H 4.364884 4.078578 4.093427 1.073331 2.091407 6 7 8 9 10 6 C 0.000000 7 H 2.190808 0.000000 8 H 3.095004 2.440851 0.000000 9 H 2.207778 3.570780 2.969109 0.000000 10 H 1.083120 2.866024 3.996494 3.042736 0.000000 11 H 1.083728 2.287796 3.570780 2.440851 1.743832 12 H 2.180863 1.743832 3.042736 3.996494 2.261191 13 H 4.364884 4.176726 2.413736 4.336685 4.861084 14 H 3.600172 3.661791 3.040373 4.398456 3.726711 15 H 2.751301 4.603592 4.398456 3.040373 2.488886 16 H 3.482039 5.238999 4.336685 2.413736 3.707342 11 12 13 14 15 11 H 0.000000 12 H 2.866024 0.000000 13 H 5.238999 3.707342 0.000000 14 H 4.603592 2.488886 1.824578 0.000000 15 H 3.661791 3.726711 4.266707 3.402553 0.000000 16 H 4.176726 4.861084 4.371923 4.266707 1.824578 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8697647 2.7768662 2.0263562 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1500250491 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=4687208. SCF Done: E(RHF) = -231.679928937 A.U. after 10 cycles Convg = 0.2876D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D+01 1.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-01 1.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-05 9.18D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 6.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-10 3.69D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-15 1.17D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.59 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 0.000384182 0.000061497 0.000274102 2 6 0.000283456 -0.000155023 0.000518166 3 6 -0.001675676 0.002298039 -0.000199640 4 6 0.000541254 -0.002402664 -0.001436306 5 6 0.000172174 0.000080935 0.000580242 6 6 0.000349438 0.000135169 0.000293484 7 1 0.000037577 0.000014626 0.000012655 8 1 0.000295267 -0.000128324 -0.000003582 9 1 0.000099177 0.000287458 0.000105803 10 1 0.000040163 -0.000000454 0.000047173 11 1 0.000037748 0.000014265 0.000012560 12 1 0.000035062 0.000010362 0.000050018 13 1 -0.000143193 0.000189712 0.000002452 14 1 -0.000446233 0.000316222 0.000031710 15 1 -0.000055531 -0.000512210 -0.000186235 16 1 0.000045134 -0.000209611 -0.000102602 ------------------------------------------------------------------- Cartesian Forces: Max 0.002402664 RMS 0.000618938 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000337( 1) 3 C 2 -0.001248( 2) 1 -0.000484( 16) 4 C 3 0.002963( 3) 2 -0.001234( 17) 1 -0.000527( 30) 0 5 C 4 -0.001409( 4) 3 -0.000793( 18) 2 0.000808( 31) 0 6 C 5 -0.000337( 5) 4 -0.001562( 19) 3 0.000332( 32) 0 7 H 1 -0.000040( 6) 2 0.000016( 20) 3 0.000021( 33) 0 8 H 2 -0.000204( 7) 1 0.000207( 21) 6 0.000410( 34) 0 9 H 5 -0.000204( 8) 4 -0.000356( 22) 3 0.000320( 35) 0 10 H 6 0.000006( 9) 5 -0.000123( 23) 4 -0.000020( 36) 0 11 H 6 -0.000040( 10) 5 0.000016( 24) 4 -0.000021( 37) 0 12 H 1 0.000006( 11) 2 -0.000123( 25) 3 0.000020( 38) 0 13 H 3 -0.000004( 12) 2 -0.000277( 26) 1 -0.000343( 39) 0 14 H 3 -0.000207( 13) 2 -0.000610( 27) 1 0.000727( 40) 0 15 H 4 -0.000207( 14) 3 0.000966( 28) 2 -0.000355( 41) 0 16 H 4 -0.000004( 15) 3 0.000471( 29) 2 0.000103( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002962984 RMS 0.000714579 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 = 0.29087 NET REACTION COORDINATE UP TO THIS POINT = 8.72314 # 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 -0.727724 0.800158 -0.925043 2 6 0 -0.901384 1.019175 0.558993 3 6 0 -0.053508 1.685104 1.312430 4 6 0 1.447632 -1.497864 0.475051 5 6 0 0.260716 -1.444902 -0.089259 6 6 0 -0.070484 -0.593431 -1.291670 7 1 0 -1.690797 0.875430 -1.416488 8 1 0 -1.765534 0.561531 1.008572 9 1 0 -0.553645 -2.008118 0.332546 10 1 0 0.837796 -0.403733 -1.850394 11 1 0 -0.741317 -1.137814 -1.946135 12 1 0 -0.101071 1.587009 -1.326667 13 1 0 -0.199032 1.793609 2.370301 14 1 0 0.829981 2.141577 0.904237 15 1 0 2.281769 -0.936744 0.094389 16 1 0 1.634702 -2.094578 1.347393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510129 0.000000 3 C 2.498796 1.315302 0.000000 4 C 3.460252 3.443894 3.617445 0.000000 5 C 2.591495 2.800426 3.443894 1.315302 0.000000 6 C 1.583815 2.591495 3.460252 2.498796 1.510129 7 H 1.083833 2.132220 3.283790 4.365797 3.309665 8 H 2.207455 1.076251 2.070212 3.853595 3.055601 9 H 3.081922 3.055601 3.853595 2.070212 1.076251 10 H 2.180936 3.294625 3.893728 2.641348 2.125712 11 H 2.190559 3.309665 4.365797 3.283790 2.132220 12 H 1.083112 2.125712 2.641348 3.893728 3.294625 13 H 3.482206 2.091384 1.073332 4.139718 4.092525 14 H 2.751749 2.092034 1.074962 3.716346 3.764828 15 H 3.621204 3.764828 3.716346 1.074962 2.092034 16 H 4.373159 4.092525 4.139718 1.073332 2.091384 6 7 8 9 10 6 C 0.000000 7 H 2.190559 0.000000 8 H 3.081922 2.446433 0.000000 9 H 2.207455 3.559085 2.920408 0.000000 10 H 1.083112 2.866760 3.985316 3.045552 0.000000 11 H 1.083833 2.288053 3.559085 2.446433 1.744030 12 H 2.180936 1.744030 3.045552 3.985316 2.262480 13 H 4.373159 4.172313 2.413764 4.327970 4.870071 14 H 3.621204 3.652837 3.040416 4.411487 3.750554 15 H 2.751749 4.620390 4.411487 3.040416 2.480189 16 H 3.482206 5.245849 4.327970 2.413764 3.704033 11 12 13 14 15 11 H 0.000000 12 H 2.866760 0.000000 13 H 5.245849 3.704033 0.000000 14 H 4.620390 2.480189 1.824635 0.000000 15 H 3.652837 3.750554 4.334625 3.498514 0.000000 16 H 4.172313 4.870071 4.418927 4.334625 1.824635 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9022681 2.7408769 2.0135284 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9476109141 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=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 12346391 trying DSYEV. SCF Done: E(RHF) = -231.680340426 A.U. after 10 cycles Convg = 0.2877D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D+01 1.86D+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= 4.86D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-05 9.33D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-07 6.45D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-10 3.54D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-15 1.14D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000354735 0.000055618 0.000260551 2 6 0.000295366 -0.000096134 0.000500779 3 6 -0.001579856 0.002092750 -0.000210228 4 6 0.000452124 -0.002215791 -0.001343724 5 6 0.000219647 0.000064419 0.000543018 6 6 0.000323235 0.000122409 0.000278122 7 1 0.000033531 0.000011652 0.000013989 8 1 0.000285973 -0.000098953 -0.000004215 9 1 0.000114412 0.000264821 0.000091487 10 1 0.000035488 -0.000000759 0.000041374 11 1 0.000033180 0.000012398 0.000014185 12 1 0.000030661 0.000009478 0.000044067 13 1 -0.000134603 0.000175784 0.000001426 14 1 -0.000428439 0.000272604 0.000031023 15 1 -0.000075850 -0.000475015 -0.000165661 16 1 0.000040397 -0.000195281 -0.000096195 ------------------------------------------------------------------- Cartesian Forces: Max 0.002215791 RMS 0.000572556 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000319( 1) 3 C 2 -0.001210( 2) 1 -0.000392( 16) 4 C 3 0.002754( 3) 2 -0.000988( 17) 1 -0.000440( 30) 0 5 C 4 -0.001349( 4) 3 -0.000568( 18) 2 0.000753( 31) 0 6 C 5 -0.000319( 5) 4 -0.001410( 19) 3 0.000292( 32) 0 7 H 1 -0.000037( 6) 2 0.000010( 20) 3 0.000016( 33) 0 8 H 2 -0.000206( 7) 1 0.000208( 21) 6 0.000355( 34) 0 9 H 5 -0.000206( 8) 4 -0.000335( 22) 3 0.000268( 35) 0 10 H 6 0.000006( 9) 5 -0.000108( 23) 4 -0.000017( 36) 0 11 H 6 -0.000037( 10) 5 0.000010( 24) 4 -0.000016( 37) 0 12 H 1 0.000006( 11) 2 -0.000108( 25) 3 0.000017( 38) 0 13 H 3 -0.000005( 12) 2 -0.000260( 26) 1 -0.000318( 39) 0 14 H 3 -0.000215( 13) 2 -0.000567( 27) 1 0.000653( 40) 0 15 H 4 -0.000215( 14) 3 0.000873( 28) 2 -0.000338( 41) 0 16 H 4 -0.000005( 15) 3 0.000438( 29) 2 0.000099( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002753513 RMS 0.000652982 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 = 0.29087 NET REACTION COORDINATE UP TO THIS POINT = 9.01401 # 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 -0.724326 0.800661 -0.922460 2 6 0 -0.899681 1.017289 0.561690 3 6 0 -0.067663 1.705893 1.312451 4 6 0 1.453538 -1.519611 0.463882 5 6 0 0.260973 -1.443723 -0.085756 6 6 0 -0.067393 -0.592278 -1.288916 7 1 0 -1.687136 0.876708 -1.414532 8 1 0 -1.752021 0.539974 1.013344 9 1 0 -0.559611 -1.988371 0.348185 10 1 0 0.842034 -0.403596 -1.846102 11 1 0 -0.737609 -1.136638 -1.944205 12 1 0 -0.097368 1.588281 -1.322077 13 1 0 -0.214660 1.813353 2.370227 14 1 0 0.803379 2.183653 0.901925 15 1 0 2.294611 -0.978303 0.070074 16 1 0 1.638861 -2.116788 1.336281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510092 0.000000 3 C 2.499095 1.315322 0.000000 4 C 3.471123 3.461656 3.665787 0.000000 5 C 2.590009 2.796942 3.461656 1.315322 0.000000 6 C 1.583076 2.590009 3.471123 2.499095 1.510092 7 H 1.083938 2.131971 3.278212 4.374313 3.308350 8 H 2.207137 1.076245 2.070240 3.849599 3.032363 9 H 3.069262 3.032363 3.849599 2.070240 1.076245 10 H 2.181017 3.293926 3.905630 2.637319 2.125633 11 H 2.190266 3.308350 4.374313 3.278212 2.131971 12 H 1.083104 2.125633 2.637319 3.905630 3.293926 13 H 3.482397 2.091358 1.073334 4.186368 4.106899 14 H 2.752259 2.092028 1.074943 3.785333 3.798365 15 H 3.641953 3.798365 3.785333 1.074943 2.092028 16 H 4.381560 4.106899 4.186368 1.073334 2.091358 6 7 8 9 10 6 C 0.000000 7 H 2.190266 0.000000 8 H 3.069262 2.451976 0.000000 9 H 2.207137 3.547839 2.873467 0.000000 10 H 1.083104 2.867426 3.974403 3.048117 0.000000 11 H 1.083938 2.288169 3.547839 2.451976 1.744203 12 H 2.181017 1.744203 3.048117 3.974403 2.263770 13 H 4.381560 4.167720 2.413732 4.319809 4.879436 14 H 3.641953 3.643727 3.040422 4.423817 3.774520 15 H 2.752259 4.636748 4.423817 3.040422 2.472245 16 H 3.482397 5.252642 4.319809 2.413732 3.701016 11 12 13 14 15 11 H 0.000000 12 H 2.867426 0.000000 13 H 5.252642 3.701016 0.000000 14 H 4.636748 2.472245 1.824674 0.000000 15 H 3.643727 3.774520 4.402327 3.593566 0.000000 16 H 4.167720 4.879436 4.466608 4.402327 1.824674 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9367601 2.7051070 2.0004317 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7463123093 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=4687208. SCF Done: E(RHF) = -231.680718346 A.U. after 10 cycles Convg = 0.2834D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 1.85D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-05 9.47D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-07 6.27D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.29D-10 3.39D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-15 1.11D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000326086 0.000049896 0.000250020 2 6 0.000295569 -0.000028951 0.000481902 3 6 -0.001483404 0.001898806 -0.000216529 4 6 0.000372517 -0.002036426 -0.001251813 5 6 0.000265214 0.000035412 0.000498835 6 6 0.000298251 0.000108916 0.000265547 7 1 0.000029949 0.000008938 0.000014956 8 1 0.000269860 -0.000071018 -0.000003491 9 1 0.000124386 0.000237439 0.000077658 10 1 0.000031095 -0.000000690 0.000036197 11 1 0.000029035 0.000010876 0.000015466 12 1 0.000026836 0.000008341 0.000038573 13 1 -0.000127137 0.000163331 0.000000341 14 1 -0.000404191 0.000231882 0.000029112 15 1 -0.000090058 -0.000434196 -0.000146120 16 1 0.000035989 -0.000182557 -0.000090656 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036426 RMS 0.000527841 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000304( 1) 3 C 2 -0.001160( 2) 1 -0.000319( 16) 4 C 3 0.002570( 3) 2 -0.000717( 17) 1 -0.000352( 30) 0 5 C 4 -0.001276( 4) 3 -0.000315( 18) 2 0.000689( 31) 0 6 C 5 -0.000304( 5) 4 -0.001264( 19) 3 0.000253( 32) 0 7 H 1 -0.000034( 6) 2 0.000004( 20) 3 0.000012( 33) 0 8 H 2 -0.000202( 7) 1 0.000205( 21) 6 0.000297( 34) 0 9 H 5 -0.000202( 8) 4 -0.000309( 22) 3 0.000215( 35) 0 10 H 6 0.000005( 9) 5 -0.000095( 23) 4 -0.000015( 36) 0 11 H 6 -0.000034( 10) 5 0.000004( 24) 4 -0.000012( 37) 0 12 H 1 0.000005( 11) 2 -0.000095( 25) 3 0.000015( 38) 0 13 H 3 -0.000005( 12) 2 -0.000246( 26) 1 -0.000296( 39) 0 14 H 3 -0.000215( 13) 2 -0.000521( 27) 1 0.000579( 40) 0 15 H 4 -0.000215( 14) 3 0.000779( 28) 2 -0.000317( 41) 0 16 H 4 -0.000005( 15) 3 0.000408( 29) 2 0.000096( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002569884 RMS 0.000594485 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 = 0.29087 NET REACTION COORDINATE UP TO THIS POINT = 9.30488 # 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 -0.720918 0.801147 -0.919739 2 6 0 -0.897890 1.015893 0.564464 3 6 0 -0.082084 1.726660 1.312393 4 6 0 1.459238 -1.541508 0.452600 5 6 0 0.261662 -1.442780 -0.082366 6 6 0 -0.064281 -0.591164 -1.286030 7 1 0 -1.683541 0.877785 -1.412318 8 1 0 -1.738307 0.519898 1.018287 9 1 0 -0.564332 -1.969359 0.363411 10 1 0 0.846102 -0.403463 -1.841974 11 1 0 -0.734040 -1.135505 -1.941976 12 1 0 -0.093811 1.589497 -1.317664 13 1 0 -0.230694 1.833542 2.370005 14 1 0 0.776302 2.224784 0.899488 15 1 0 2.306427 -1.019642 0.045941 16 1 0 1.643049 -2.139479 1.324778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510065 0.000000 3 C 2.499420 1.315342 0.000000 4 C 3.482015 3.479779 3.714276 0.000000 5 C 2.588796 2.794284 3.479779 1.315342 0.000000 6 C 1.582362 2.588796 3.482015 2.499420 1.510065 7 H 1.084043 2.131664 3.272507 4.382689 3.307205 8 H 2.206836 1.076229 2.070229 3.846257 3.010551 9 H 3.057237 3.010551 3.846257 2.070229 1.076229 10 H 2.181090 3.293482 3.917778 2.633658 2.125552 11 H 2.189923 3.307205 4.382689 3.272507 2.131664 12 H 1.083099 2.125552 2.633658 3.917778 3.293482 13 H 3.482610 2.091333 1.073336 4.233588 4.121992 14 H 2.752816 2.092026 1.074916 3.853708 3.831437 15 H 3.662326 3.831437 3.853708 1.074916 2.092026 16 H 4.390157 4.121992 4.233588 1.073336 2.091333 6 7 8 9 10 6 C 0.000000 7 H 2.189923 0.000000 8 H 3.057237 2.457422 0.000000 9 H 2.206836 3.537241 2.829043 0.000000 10 H 1.083099 2.867977 3.963945 3.050422 0.000000 11 H 1.084043 2.288106 3.537241 2.457422 1.744343 12 H 2.181090 1.744343 3.050422 3.963945 2.265000 13 H 4.390157 4.162955 2.413648 4.312747 4.889217 14 H 3.662326 3.634512 3.040396 4.435709 3.798442 15 H 2.752816 4.652590 4.435709 3.040396 2.465045 16 H 3.482610 5.259446 4.312747 2.413648 3.698269 11 12 13 14 15 11 H 0.000000 12 H 2.867977 0.000000 13 H 5.259446 3.698269 0.000000 14 H 4.652590 2.465045 1.824700 0.000000 15 H 3.634512 3.798442 4.469777 3.687292 0.000000 16 H 4.162955 4.889217 4.515340 4.469777 1.824700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9733564 2.6693473 1.9869703 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5427535715 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=4687208. SCF Done: E(RHF) = -231.681063422 A.U. after 10 cycles Convg = 0.2757D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 1.85D+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= 4.79D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-05 9.59D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-07 6.20D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-10 3.30D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-15 1.02D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000298492 0.000044669 0.000240907 2 6 0.000286816 0.000039071 0.000461531 3 6 -0.001384818 0.001713056 -0.000219768 4 6 0.000300881 -0.001861242 -0.001160099 5 6 0.000305236 0.000000014 0.000451256 6 6 0.000274593 0.000095344 0.000254238 7 1 0.000026802 0.000006577 0.000015514 8 1 0.000249140 -0.000045824 -0.000001828 9 1 0.000129520 0.000207814 0.000064900 10 1 0.000027067 -0.000000369 0.000031645 11 1 0.000025354 0.000009646 0.000016322 12 1 0.000023555 0.000007077 0.000033604 13 1 -0.000120154 0.000151434 -0.000000879 14 1 -0.000375237 0.000194561 0.000026183 15 1 -0.000098893 -0.000391390 -0.000127969 16 1 0.000031646 -0.000170437 -0.000085557 ------------------------------------------------------------------- Cartesian Forces: Max 0.001861242 RMS 0.000484344 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000290( 1) 3 C 2 -0.001100( 2) 1 -0.000261( 16) 4 C 3 0.002399( 3) 2 -0.000445( 17) 1 -0.000270( 30) 0 5 C 4 -0.001194( 4) 3 -0.000060( 18) 2 0.000620( 31) 0 6 C 5 -0.000290( 5) 4 -0.001127( 19) 3 0.000215( 32) 0 7 H 1 -0.000031( 6) 2 0.000000( 20) 3 0.000008( 33) 0 8 H 2 -0.000192( 7) 1 0.000199( 21) 6 0.000241( 34) 0 9 H 5 -0.000192( 8) 4 -0.000281( 22) 3 0.000164( 35) 0 10 H 6 0.000004( 9) 5 -0.000083( 23) 4 -0.000013( 36) 0 11 H 6 -0.000031( 10) 5 0.000000( 24) 4 -0.000008( 37) 0 12 H 1 0.000004( 11) 2 -0.000083( 25) 3 0.000013( 38) 0 13 H 3 -0.000006( 12) 2 -0.000233( 26) 1 -0.000274( 39) 0 14 H 3 -0.000210( 13) 2 -0.000474( 27) 1 0.000506( 40) 0 15 H 4 -0.000210( 14) 3 0.000687( 28) 2 -0.000295( 41) 0 16 H 4 -0.000006( 15) 3 0.000381( 29) 2 0.000093( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002398723 RMS 0.000541240 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 = 0.29087 NET REACTION COORDINATE UP TO THIS POINT = 9.59575 # 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 -0.717496 0.801616 -0.916853 2 6 0 -0.896080 1.015067 0.567327 3 6 0 -0.096759 1.747433 1.312252 4 6 0 1.464761 -1.563559 0.441193 5 6 0 0.262795 -1.442172 -0.079127 6 6 0 -0.061140 -0.590097 -1.282987 7 1 0 -1.679981 0.878670 -1.409867 8 1 0 -1.724600 0.501492 1.023404 9 1 0 -0.567804 -1.951340 0.378110 10 1 0 0.850015 -0.403310 -1.837964 11 1 0 -0.730589 -1.134389 -1.939465 12 1 0 -0.090363 1.590637 -1.313395 13 1 0 -0.247182 1.854280 2.369613 14 1 0 0.748906 2.264859 0.896922 15 1 0 2.317239 -1.060581 0.022062 16 1 0 1.647309 -2.162733 1.312813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510048 0.000000 3 C 2.499759 1.315367 0.000000 4 C 3.492933 3.498399 3.762945 0.000000 5 C 2.587921 2.792654 3.498399 1.315367 0.000000 6 C 1.581683 2.587921 3.492933 2.499759 1.510048 7 H 1.084149 2.131291 3.266692 4.390934 3.306290 8 H 2.206566 1.076202 2.070187 3.843882 2.990508 9 H 3.045998 2.990508 3.843882 2.070187 1.076202 10 H 2.181142 3.293337 3.930132 2.630333 2.125458 11 H 2.189525 3.306290 4.390934 3.266692 2.131291 12 H 1.083095 2.125458 2.630333 3.930132 3.293337 13 H 3.482837 2.091311 1.073338 4.281492 4.137994 14 H 2.753397 2.092031 1.074885 3.921342 3.864072 15 H 3.682248 3.864072 3.921342 1.074885 2.092031 16 H 4.398986 4.137994 4.281492 1.073338 2.091311 6 7 8 9 10 6 C 0.000000 7 H 2.189525 0.000000 8 H 3.045998 2.462735 0.000000 9 H 2.206566 3.527429 2.787645 0.000000 10 H 1.083095 2.868382 3.954079 3.052474 0.000000 11 H 1.084149 2.287843 3.527429 2.462735 1.744445 12 H 2.181142 1.744445 3.052473 3.954079 2.266121 13 H 4.398986 4.158028 2.413520 4.307160 4.899414 14 H 3.682248 3.625230 3.040345 4.447384 3.822166 15 H 2.753397 4.667856 4.447384 3.040345 2.458546 16 H 3.482837 5.266306 4.307160 2.413520 3.695760 11 12 13 14 15 11 H 0.000000 12 H 2.868382 0.000000 13 H 5.266306 3.695760 0.000000 14 H 4.667856 2.458546 1.824715 0.000000 15 H 3.625230 3.822166 4.536922 3.779365 0.000000 16 H 4.158028 4.899414 4.565339 4.536922 1.824715 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0121339 2.6334899 1.9731010 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3346850937 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=4687208. SCF Done: E(RHF) = -231.681376468 A.U. after 10 cycles Convg = 0.2658D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D+01 1.84D+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= 4.75D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-03 1.55D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-05 9.68D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-07 6.86D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.09D-10 3.32D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-15 9.79D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000272075 0.000040113 0.000231791 2 6 0.000272042 0.000101727 0.000439779 3 6 -0.001283643 0.001533695 -0.000220820 4 6 0.000236027 -0.001688563 -0.001068535 5 6 0.000337127 -0.000036276 0.000403473 6 6 0.000252195 0.000082265 0.000242880 7 1 0.000024029 0.000004608 0.000015666 8 1 0.000226061 -0.000024155 0.000000290 9 1 0.000130621 0.000178213 0.000053529 10 1 0.000023442 0.000000083 0.000027674 11 1 0.000022128 0.000008639 0.000016727 12 1 0.000020746 0.000005800 0.000029178 13 1 -0.000113149 0.000139475 -0.000002283 14 1 -0.000343539 0.000160877 0.000022601 15 1 -0.000103398 -0.000348310 -0.000111357 16 1 0.000027235 -0.000158190 -0.000080593 ------------------------------------------------------------------- Cartesian Forces: Max 0.001688563 RMS 0.000441888 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000277( 1) 3 C 2 -0.001033( 2) 1 -0.000214( 16) 4 C 3 0.002230( 3) 2 -0.000189( 17) 1 -0.000196( 30) 0 5 C 4 -0.001107( 4) 3 0.000176( 18) 2 0.000552( 31) 0 6 C 5 -0.000277( 5) 4 -0.001001( 19) 3 0.000181( 32) 0 7 H 1 -0.000029( 6) 2 -0.000003( 20) 3 0.000005( 33) 0 8 H 2 -0.000179( 7) 1 0.000190( 21) 6 0.000189( 34) 0 9 H 5 -0.000179( 8) 4 -0.000252( 22) 3 0.000119( 35) 0 10 H 6 0.000004( 9) 5 -0.000072( 23) 4 -0.000012( 36) 0 11 H 6 -0.000029( 10) 5 -0.000003( 24) 4 -0.000005( 37) 0 12 H 1 0.000004( 11) 2 -0.000072( 25) 3 0.000012( 38) 0 13 H 3 -0.000007( 12) 2 -0.000220( 26) 1 -0.000252( 39) 0 14 H 3 -0.000200( 13) 2 -0.000427( 27) 1 0.000437( 40) 0 15 H 4 -0.000200( 14) 3 0.000597( 28) 2 -0.000271( 41) 0 16 H 4 -0.000007( 15) 3 0.000352( 29) 2 0.000090( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002229973 RMS 0.000494279 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 = 0.29087 NET REACTION COORDINATE UP TO THIS POINT = 9.88662 # 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 -0.714052 0.802069 -0.913784 2 6 0 -0.894306 1.014845 0.570284 3 6 0 -0.111665 1.768218 1.312017 4 6 0 1.470121 -1.585748 0.429652 5 6 0 0.264363 -1.441959 -0.076055 6 6 0 -0.057962 -0.589081 -1.279770 7 1 0 -1.676426 0.879377 -1.407206 8 1 0 -1.711050 0.484824 1.028703 9 1 0 -0.570074 -1.934462 0.392235 10 1 0 0.853796 -0.403119 -1.834031 11 1 0 -0.727230 -1.133265 -1.936694 12 1 0 -0.086990 1.591691 -1.309234 13 1 0 -0.264135 1.875603 2.369031 14 1 0 0.721323 2.303825 0.894205 15 1 0 2.327089 -1.100987 -0.001536 16 1 0 1.651654 -2.186571 1.300351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510041 0.000000 3 C 2.500101 1.315396 0.000000 4 C 3.503869 3.517581 3.811785 0.000000 5 C 2.587421 2.792160 3.517581 1.315396 0.000000 6 C 1.581044 2.587421 3.503869 2.500101 1.510041 7 H 1.084254 2.130852 3.260780 4.399051 3.305636 8 H 2.206333 1.076169 2.070120 3.842652 2.972413 9 H 3.035625 2.972413 3.842652 2.070120 1.076169 10 H 2.181164 3.293510 3.942643 2.627304 2.125346 11 H 2.189072 3.305636 4.399051 3.260780 2.130852 12 H 1.083093 2.125346 2.627304 3.942643 3.293510 13 H 3.483070 2.091295 1.073340 4.330102 4.154994 14 H 2.753978 2.092045 1.074853 3.988143 3.896295 15 H 3.701669 3.896295 3.988143 1.074853 2.092045 16 H 4.408052 4.154994 4.330102 1.073340 2.091295 6 7 8 9 10 6 C 0.000000 7 H 2.189072 0.000000 8 H 3.035625 2.467899 0.000000 9 H 2.206333 3.518479 2.749520 0.000000 10 H 1.083093 2.868623 3.944885 3.054288 0.000000 11 H 1.084254 2.287370 3.518479 2.467899 1.744505 12 H 2.181164 1.744505 3.054288 3.944885 2.267103 13 H 4.408052 4.152951 2.413360 4.303245 4.909997 14 H 3.701669 3.615902 3.040277 4.459008 3.845564 15 H 2.753978 4.682509 4.459008 3.040277 2.452682 16 H 3.483070 5.273236 4.303245 2.413360 3.693457 11 12 13 14 15 11 H 0.000000 12 H 2.868623 0.000000 13 H 5.273236 3.693457 0.000000 14 H 4.682509 2.452682 1.824723 0.000000 15 H 3.615902 3.845564 4.603707 3.869571 0.000000 16 H 4.152951 4.909997 4.616663 4.603707 1.824723 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0531344 2.5975200 1.9588285 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1209953782 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=4687208. SCF Done: E(RHF) = -231.681658450 A.U. after 10 cycles Convg = 0.2547D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D+01 1.83D+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= 4.70D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.65D-03 1.55D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-05 9.76D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 6.74D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-10 3.33D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-12 2.12D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-15 9.91D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000246824 0.000036260 0.000221552 2 6 0.000254072 0.000154666 0.000416929 3 6 -0.001180260 0.001359900 -0.000220340 4 6 0.000176981 -0.001517947 -0.000977447 5 6 0.000359615 -0.000069125 0.000358053 6 6 0.000230860 0.000070109 0.000230457 7 1 0.000021556 0.000003028 0.000015449 8 1 0.000202659 -0.000006228 0.000002384 9 1 0.000128773 0.000150439 0.000043600 10 1 0.000020217 0.000000557 0.000024201 11 1 0.000019311 0.000007787 0.000016701 12 1 0.000018311 0.000004599 0.000025265 13 1 -0.000105781 0.000127116 -0.000003851 14 1 -0.000311044 0.000130735 0.000018810 15 1 -0.000104834 -0.000306505 -0.000096220 16 1 0.000022739 -0.000145393 -0.000075543 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517947 RMS 0.000400463 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000262( 1) 3 C 2 -0.000962( 2) 1 -0.000176( 16) 4 C 3 0.002057( 3) 2 0.000036( 17) 1 -0.000133( 30) 0 5 C 4 -0.001019( 4) 3 0.000379( 18) 2 0.000487( 31) 0 6 C 5 -0.000262( 5) 4 -0.000884( 19) 3 0.000151( 32) 0 7 H 1 -0.000027( 6) 2 -0.000005( 20) 3 0.000003( 33) 0 8 H 2 -0.000164( 7) 1 0.000179( 21) 6 0.000144( 34) 0 9 H 5 -0.000164( 8) 4 -0.000224( 22) 3 0.000079( 35) 0 10 H 6 0.000003( 9) 5 -0.000062( 23) 4 -0.000012( 36) 0 11 H 6 -0.000027( 10) 5 -0.000005( 24) 4 -0.000003( 37) 0 12 H 1 0.000003( 11) 2 -0.000062( 25) 3 0.000012( 38) 0 13 H 3 -0.000008( 12) 2 -0.000206( 26) 1 -0.000230( 39) 0 14 H 3 -0.000188( 13) 2 -0.000381( 27) 1 0.000372( 40) 0 15 H 4 -0.000188( 14) 3 0.000514( 28) 2 -0.000248( 41) 0 16 H 4 -0.000008( 15) 3 0.000323( 29) 2 0.000087( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002057154 RMS 0.000453259 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 = 0.29087 NET REACTION COORDINATE UP TO THIS POINT = 10.17749 # 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 -0.710580 0.802510 -0.910525 2 6 0 -0.892598 1.015220 0.573340 3 6 0 -0.126779 1.789005 1.311673 4 6 0 1.475327 -1.608044 0.417973 5 6 0 0.266344 -1.442161 -0.073151 6 6 0 -0.054738 -0.588116 -1.276372 7 1 0 -1.672853 0.879927 -1.404358 8 1 0 -1.697735 0.469854 1.034196 9 1 0 -0.571222 -1.918766 0.405795 10 1 0 0.857470 -0.402881 -1.830136 11 1 0 -0.723939 -1.132118 -1.933689 12 1 0 -0.083659 1.592657 -1.305147 13 1 0 -0.281536 1.897481 2.368246 14 1 0 0.693642 2.341677 0.891309 15 1 0 2.336027 -1.140780 -0.024859 16 1 0 1.656072 -2.210957 1.287394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510043 0.000000 3 C 2.500431 1.315431 0.000000 4 C 3.514807 3.537332 3.860749 0.000000 5 C 2.587301 2.792815 3.537332 1.315431 0.000000 6 C 1.580447 2.587301 3.514807 2.500431 1.510043 7 H 1.084359 2.130350 3.254780 4.407032 3.305253 8 H 2.206144 1.076131 2.070038 3.842618 2.956286 9 H 3.026130 2.956286 3.842618 2.070038 1.076131 10 H 2.181154 3.294001 3.955259 2.624530 2.125213 11 H 2.188568 3.305253 4.407032 3.254780 2.130350 12 H 1.083093 2.125213 2.624530 3.955259 3.294001 13 H 3.483300 2.091284 1.073342 4.379365 4.172985 14 H 2.754538 2.092068 1.074822 4.054056 3.928129 15 H 3.720564 3.928129 4.054056 1.074822 2.092068 16 H 4.417337 4.172985 4.379365 1.073342 2.091284 6 7 8 9 10 6 C 0.000000 7 H 2.188568 0.000000 8 H 3.026130 2.472918 0.000000 9 H 2.206144 3.510403 2.714669 0.000000 10 H 1.083093 2.868697 3.936386 3.055889 0.000000 11 H 1.084359 2.286691 3.510403 2.472918 1.744524 12 H 2.181154 1.744524 3.055889 3.936386 2.267931 13 H 4.417337 4.147736 2.413178 4.301032 4.920916 14 H 3.720564 3.606535 3.040201 4.470680 3.868553 15 H 2.754538 4.696530 4.470680 3.040201 2.447376 16 H 3.483300 5.280230 4.301032 2.413178 3.691326 11 12 13 14 15 11 H 0.000000 12 H 2.868697 0.000000 13 H 5.280230 3.691326 0.000000 14 H 4.696530 2.447376 1.824726 0.000000 15 H 3.606535 3.868553 4.670077 3.957815 0.000000 16 H 4.147736 4.920916 4.669243 4.670077 1.824726 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0963709 2.5614978 1.9441957 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9016015042 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=4687208. SCF Done: E(RHF) = -231.681910462 A.U. after 10 cycles Convg = 0.2432D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D+01 1.82D+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= 4.65D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-03 1.54D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-05 9.80D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-07 6.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-10 3.34D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-12 2.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-15 9.78D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222627 0.000033040 0.000209457 2 6 0.000235239 0.000195657 0.000393357 3 6 -0.001075555 0.001191511 -0.000218797 4 6 0.000122953 -0.001349765 -0.000887359 5 6 0.000372674 -0.000095756 0.000316692 6 6 0.000210322 0.000059131 0.000216321 7 1 0.000019303 0.000001801 0.000014918 8 1 0.000180492 0.000008207 0.000004073 9 1 0.000125106 0.000125646 0.000034969 10 1 0.000017355 0.000000973 0.000021129 11 1 0.000016836 0.000007031 0.000016294 12 1 0.000016148 0.000003533 0.000021803 13 1 -0.000097885 0.000114266 -0.000005492 14 1 -0.000279378 0.000103771 0.000015235 15 1 -0.000104452 -0.000267137 -0.000082344 16 1 0.000018216 -0.000131912 -0.000070257 ------------------------------------------------------------------- Cartesian Forces: Max 0.001349765 RMS 0.000360150 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000246( 1) 3 C 2 -0.000891( 2) 1 -0.000142( 16) 4 C 3 0.001877( 3) 2 0.000224( 17) 1 -0.000082( 30) 0 5 C 4 -0.000932( 4) 3 0.000541( 18) 2 0.000427( 31) 0 6 C 5 -0.000246( 5) 4 -0.000778( 19) 3 0.000126( 32) 0 7 H 1 -0.000024( 6) 2 -0.000007( 20) 3 0.000001( 33) 0 8 H 2 -0.000150( 7) 1 0.000168( 21) 6 0.000105( 34) 0 9 H 5 -0.000150( 8) 4 -0.000199( 22) 3 0.000046( 35) 0 10 H 6 0.000003( 9) 5 -0.000054( 23) 4 -0.000011( 36) 0 11 H 6 -0.000024( 10) 5 -0.000007( 24) 4 -0.000001( 37) 0 12 H 1 0.000003( 11) 2 -0.000054( 25) 3 0.000011( 38) 0 13 H 3 -0.000009( 12) 2 -0.000191( 26) 1 -0.000207( 39) 0 14 H 3 -0.000175( 13) 2 -0.000337( 27) 1 0.000313( 40) 0 15 H 4 -0.000175( 14) 3 0.000437( 28) 2 -0.000225( 41) 0 16 H 4 -0.000009( 15) 3 0.000293( 29) 2 0.000084( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001877258 RMS 0.000416865 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 = 0.29085 NET REACTION COORDINATE UP TO THIS POINT = 10.46834 # 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 -0.707074 0.802943 -0.907078 2 6 0 -0.890963 1.016153 0.576494 3 6 0 -0.142074 1.809770 1.311207 4 6 0 1.480374 -1.630413 0.406160 5 6 0 0.268704 -1.442764 -0.070400 6 6 0 -0.051461 -0.587197 -1.272797 7 1 0 -1.669245 0.880341 -1.401342 8 1 0 -1.684676 0.456461 1.039891 9 1 0 -0.571347 -1.904205 0.418845 10 1 0 0.861064 -0.402592 -1.826253 11 1 0 -0.720692 -1.130938 -1.930471 12 1 0 -0.080346 1.593541 -1.301108 13 1 0 -0.299347 1.919841 2.367246 14 1 0 0.665915 2.378452 0.888201 15 1 0 2.344108 -1.179931 -0.047942 16 1 0 1.660532 -2.235818 1.273971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510053 0.000000 3 C 2.500742 1.315472 0.000000 4 C 3.525725 3.557606 3.909771 0.000000 5 C 2.587541 2.794561 3.557606 1.315472 0.000000 6 C 1.579895 2.587541 3.525725 2.500742 1.510053 7 H 1.084463 2.129790 3.248694 4.414866 3.305127 8 H 2.206001 1.076091 2.069947 3.843722 2.942022 9 H 3.017472 2.942022 3.843722 2.069947 1.076091 10 H 2.181113 3.294788 3.967933 2.621975 2.125057 11 H 2.188016 3.305127 4.414866 3.248694 2.129790 12 H 1.083094 2.125057 2.621975 3.967933 3.294788 13 H 3.483518 2.091281 1.073345 4.429172 4.191887 14 H 2.755060 2.092102 1.074793 4.119066 3.959594 15 H 3.738932 3.959594 4.119066 1.074793 2.092102 16 H 4.426805 4.191887 4.429172 1.073345 2.091281 6 7 8 9 10 6 C 0.000000 7 H 2.188016 0.000000 8 H 3.017472 2.477808 0.000000 9 H 2.206001 3.503163 2.682898 0.000000 10 H 1.083094 2.868611 3.928555 3.057303 0.000000 11 H 1.084463 2.285819 3.503163 2.477808 1.744506 12 H 2.181113 1.744506 3.057303 3.928555 2.268608 13 H 4.426805 4.142395 2.412984 4.300416 4.932108 14 H 3.738932 3.597127 3.040122 4.482439 3.891087 15 H 2.755060 4.709927 4.482439 3.040122 2.442553 16 H 3.483518 5.287264 4.300416 2.412984 3.689343 11 12 13 14 15 11 H 0.000000 12 H 2.868611 0.000000 13 H 5.287264 3.689343 0.000000 14 H 4.709927 2.442553 1.824727 0.000000 15 H 3.597127 3.891087 4.735987 4.044105 0.000000 16 H 4.142395 4.932108 4.722910 4.735987 1.824727 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): 5.1418370 2.5255349 1.9292705 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6772181567 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=4687208. SCF Done: E(RHF) = -231.682133649 A.U. after 10 cycles Convg = 0.2323D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D+01 1.81D+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= 4.61D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-03 1.53D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-05 9.83D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-07 6.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-10 3.35D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 2.05D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-15 9.62D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.36 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 0.000199315 0.000030322 0.000195185 2 6 0.000217125 0.000224418 0.000369444 3 6 -0.000970590 0.001028753 -0.000216473 4 6 0.000073358 -0.001184799 -0.000798817 5 6 0.000377208 -0.000115016 0.000280146 6 6 0.000190312 0.000049412 0.000200207 7 1 0.000017201 0.000000874 0.000014134 8 1 0.000160494 0.000019689 0.000005118 9 1 0.000120581 0.000104320 0.000027382 10 1 0.000014800 0.000001287 0.000018361 11 1 0.000014630 0.000006324 0.000015568 12 1 0.000014170 0.000002623 0.000018712 13 1 -0.000089452 0.000101016 -0.000007068 14 1 -0.000249641 0.000079481 0.000012197 15 1 -0.000103279 -0.000230862 -0.000069449 16 1 0.000013766 -0.000117844 -0.000064646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001184799 RMS 0.000321082 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000228( 1) 3 C 2 -0.000820( 2) 1 -0.000108( 16) 4 C 3 0.001690( 3) 2 0.000372( 17) 1 -0.000040( 30) 0 5 C 4 -0.000848( 4) 3 0.000661( 18) 2 0.000374( 31) 0 6 C 5 -0.000228( 5) 4 -0.000679( 19) 3 0.000105( 32) 0 7 H 1 -0.000022( 6) 2 -0.000008( 20) 3 -0.000001( 33) 0 8 H 2 -0.000137( 7) 1 0.000156( 21) 6 0.000073( 34) 0 9 H 5 -0.000137( 8) 4 -0.000175( 22) 3 0.000020( 35) 0 10 H 6 0.000003( 9) 5 -0.000046( 23) 4 -0.000010( 36) 0 11 H 6 -0.000022( 10) 5 -0.000008( 24) 4 0.000001( 37) 0 12 H 1 0.000003( 11) 2 -0.000046( 25) 3 0.000010( 38) 0 13 H 3 -0.000010( 12) 2 -0.000175( 26) 1 -0.000183( 39) 0 14 H 3 -0.000162( 13) 2 -0.000296( 27) 1 0.000259( 40) 0 15 H 4 -0.000162( 14) 3 0.000366( 28) 2 -0.000202( 41) 0 16 H 4 -0.000010( 15) 3 0.000261( 29) 2 0.000079( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001690177 RMS 0.000383540 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 = 0.29087 NET REACTION COORDINATE UP TO THIS POINT = 10.75921 # 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 -0.703526 0.803372 -0.903451 2 6 0 -0.889394 1.017587 0.579746 3 6 0 -0.157534 1.830491 1.310606 4 6 0 1.485254 -1.652822 0.394213 5 6 0 0.271404 -1.443730 -0.067780 6 6 0 -0.048124 -0.586318 -1.269052 7 1 0 -1.665588 0.880636 -1.398174 8 1 0 -1.671838 0.444475 1.045799 9 1 0 -0.570548 -1.890663 0.431469 10 1 0 0.864600 -0.402254 -1.822364 11 1 0 -0.717471 -1.129721 -1.927061 12 1 0 -0.077033 1.594354 -1.297095 13 1 0 -0.317521 1.942590 2.366027 14 1 0 0.638149 2.414226 0.884852 15 1 0 2.351385 -1.218463 -0.070840 16 1 0 1.664996 -2.261070 1.260123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510069 0.000000 3 C 2.501026 1.315518 0.000000 4 C 3.536605 3.578332 3.958788 0.000000 5 C 2.588108 2.797289 3.578332 1.315518 0.000000 6 C 1.579384 2.588108 3.536605 2.501026 1.510069 7 H 1.084567 2.129178 3.242521 4.422541 3.305233 8 H 2.205904 1.076049 2.069850 3.845836 2.929432 9 H 3.009571 2.929432 3.845836 2.069850 1.076049 10 H 2.181044 3.295843 3.980630 2.619608 2.124881 11 H 2.187423 3.305233 4.422541 3.242521 2.129178 12 H 1.083098 2.124881 2.619608 3.980630 3.295843 13 H 3.483720 2.091284 1.073347 4.479402 4.211581 14 H 2.755534 2.092146 1.074767 4.183204 3.990718 15 H 3.756799 3.990718 4.183204 1.074767 2.092146 16 H 4.436412 4.211581 4.479402 1.073347 2.091284 6 7 8 9 10 6 C 0.000000 7 H 2.187423 0.000000 8 H 3.009571 2.482595 0.000000 9 H 2.205904 3.496685 2.653886 0.000000 10 H 1.083098 2.868379 3.921331 3.058558 0.000000 11 H 1.084567 2.284772 3.496685 2.482595 1.744453 12 H 2.181044 1.744453 3.058558 3.921331 2.269146 13 H 4.436412 4.136936 2.412784 4.301206 4.943514 14 H 3.756799 3.587661 3.040043 4.494283 3.913165 15 H 2.755534 4.722723 4.494283 3.040043 2.438148 16 H 3.483720 5.294304 4.301206 2.412784 3.687487 11 12 13 14 15 11 H 0.000000 12 H 2.868379 0.000000 13 H 5.294304 3.687487 0.000000 14 H 4.722723 2.438148 1.824726 0.000000 15 H 3.587661 3.913165 4.801421 4.128554 0.000000 16 H 4.136936 4.943514 4.777464 4.801421 1.824726 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): 5.1895332 2.4897546 1.9141267 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4489571358 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=4687208. SCF Done: E(RHF) = -231.682329227 A.U. after 10 cycles Convg = 0.2227D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D+01 1.80D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-01 1.29D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-03 1.52D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-05 9.83D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 6.55D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-10 3.34D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-15 9.74D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176708 0.000027959 0.000178755 2 6 0.000200593 0.000242206 0.000345625 3 6 -0.000866372 0.000871846 -0.000213613 4 6 0.000027649 -0.001023805 -0.000712323 5 6 0.000374783 -0.000127141 0.000248457 6 6 0.000170609 0.000040892 0.000182157 7 1 0.000015200 0.000000188 0.000013148 8 1 0.000143068 0.000028917 0.000005410 9 1 0.000115951 0.000086415 0.000020536 10 1 0.000012489 0.000001484 0.000015816 11 1 0.000012628 0.000005641 0.000014583 12 1 0.000012310 0.000001863 0.000015916 13 1 -0.000080573 0.000087545 -0.000008447 14 1 -0.000222431 0.000057276 0.000009894 15 1 -0.000102097 -0.000197876 -0.000057231 16 1 0.000009485 -0.000103411 -0.000058684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023805 RMS 0.000283423 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000208( 1) 3 C 2 -0.000751( 2) 1 -0.000074( 16) 4 C 3 0.001498( 3) 2 0.000484( 17) 1 -0.000006( 30) 0 5 C 4 -0.000769( 4) 3 0.000744( 18) 2 0.000328( 31) 0 6 C 5 -0.000208( 5) 4 -0.000588( 19) 3 0.000087( 32) 0 7 H 1 -0.000020( 6) 2 -0.000008( 20) 3 -0.000002( 33) 0 8 H 2 -0.000125( 7) 1 0.000145( 21) 6 0.000046( 34) 0 9 H 5 -0.000125( 8) 4 -0.000153( 22) 3 -0.000002( 35) 0 10 H 6 0.000002( 9) 5 -0.000039( 23) 4 -0.000010( 36) 0 11 H 6 -0.000020( 10) 5 -0.000008( 24) 4 0.000002( 37) 0 12 H 1 0.000002( 11) 2 -0.000039( 25) 3 0.000010( 38) 0 13 H 3 -0.000011( 12) 2 -0.000158( 26) 1 -0.000158( 39) 0 14 H 3 -0.000151( 13) 2 -0.000258( 27) 1 0.000210( 40) 0 15 H 4 -0.000151( 14) 3 0.000302( 28) 2 -0.000181( 41) 0 16 H 4 -0.000011( 15) 3 0.000229( 29) 2 0.000075( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001497681 RMS 0.000352136 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 = 0.29088 NET REACTION COORDINATE UP TO THIS POINT = 11.05009 # 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 -0.699931 0.803801 -0.899656 2 6 0 -0.887873 1.019460 0.583092 3 6 0 -0.173143 1.851140 1.309862 4 6 0 1.489957 -1.675242 0.382138 5 6 0 0.274412 -1.445010 -0.065263 6 6 0 -0.044726 -0.585475 -1.265148 7 1 0 -1.661880 0.880830 -1.394863 8 1 0 -1.659163 0.433716 1.051929 9 1 0 -0.568917 -1.878003 0.443760 10 1 0 0.868098 -0.401869 -1.818460 11 1 0 -0.714261 -1.128467 -1.923471 12 1 0 -0.073710 1.595107 -1.293094 13 1 0 -0.336011 1.965627 2.364587 14 1 0 0.610327 2.449078 0.881234 15 1 0 2.357902 -1.256420 -0.093612 16 1 0 1.669420 -2.286620 1.245901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510091 0.000000 3 C 2.501278 1.315570 0.000000 4 C 3.547430 3.599427 4.007735 0.000000 5 C 2.588958 2.800871 3.599427 1.315570 0.000000 6 C 1.578913 2.588958 3.547430 2.501278 1.510091 7 H 1.084669 2.128523 3.236259 4.430046 3.305540 8 H 2.205850 1.076007 2.069752 3.848802 2.918294 9 H 3.002333 2.918294 3.848802 2.069752 1.076007 10 H 2.180953 3.297130 3.993324 2.617406 2.124690 11 H 2.186793 3.305540 4.430046 3.236259 2.128523 12 H 1.083103 2.124690 2.617406 3.993324 3.297130 13 H 3.483900 2.091293 1.073349 4.529922 4.231930 14 H 2.755954 2.092200 1.074745 4.246511 4.021519 15 H 3.774197 4.021519 4.246511 1.074745 2.092200 16 H 4.446116 4.231930 4.529922 1.073349 2.091293 6 7 8 9 10 6 C 0.000000 7 H 2.186793 0.000000 8 H 3.002333 2.487310 0.000000 9 H 2.205850 3.490883 2.627271 0.000000 10 H 1.083103 2.868020 3.914637 3.059677 0.000000 11 H 1.084669 2.283568 3.490883 2.487310 1.744372 12 H 2.180953 1.744372 3.059677 3.914637 2.269566 13 H 4.446116 4.131365 2.412582 4.303175 4.955079 14 H 3.774197 3.578120 3.039968 4.506177 3.934806 15 H 2.755954 4.734948 4.506177 3.039968 2.434106 16 H 3.483900 5.301315 4.303175 2.412582 3.685745 11 12 13 14 15 11 H 0.000000 12 H 2.868020 0.000000 13 H 5.301315 3.685745 0.000000 14 H 4.734948 2.434106 1.824724 0.000000 15 H 3.578120 3.934806 4.866364 4.211301 0.000000 16 H 4.131365 4.955079 4.832682 4.866364 1.824724 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): 5.2394569 2.4542855 1.8988392 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2181419734 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=4687208. SCF Done: E(RHF) = -231.682498341 A.U. after 10 cycles Convg = 0.2145D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 1.79D+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= 4.50D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-03 1.52D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-05 9.81D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-07 6.49D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-10 3.33D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 1.96D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-15 9.83D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154648 0.000025815 0.000160415 2 6 0.000185739 0.000250840 0.000322044 3 6 -0.000763569 0.000721130 -0.000210142 4 6 -0.000014349 -0.000867490 -0.000628077 5 6 0.000366819 -0.000133117 0.000221033 6 6 0.000151057 0.000033429 0.000162418 7 1 0.000013266 -0.000000308 0.000012002 8 1 0.000128074 0.000036453 0.000004973 9 1 0.000111540 0.000071511 0.000014196 10 1 0.000010367 0.000001576 0.000013438 11 1 0.000010778 0.000004967 0.000013390 12 1 0.000010529 0.000001233 0.000013347 13 1 -0.000071385 0.000074066 -0.000009531 14 1 -0.000197763 0.000036749 0.000008376 15 1 -0.000101207 -0.000167986 -0.000045486 16 1 0.000005456 -0.000088867 -0.000052395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867490 RMS 0.000247339 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000186( 1) 3 C 2 -0.000684( 2) 1 -0.000039( 16) 4 C 3 0.001302( 3) 2 0.000566( 17) 1 0.000020( 30) 0 5 C 4 -0.000693( 4) 3 0.000795( 18) 2 0.000287( 31) 0 6 C 5 -0.000186( 5) 4 -0.000502( 19) 3 0.000072( 32) 0 7 H 1 -0.000017( 6) 2 -0.000008( 20) 3 -0.000002( 33) 0 8 H 2 -0.000115( 7) 1 0.000133( 21) 6 0.000023( 34) 0 9 H 5 -0.000115( 8) 4 -0.000134( 22) 3 -0.000020( 35) 0 10 H 6 0.000002( 9) 5 -0.000033( 23) 4 -0.000009( 36) 0 11 H 6 -0.000017( 10) 5 -0.000008( 24) 4 0.000002( 37) 0 12 H 1 0.000002( 11) 2 -0.000033( 25) 3 0.000009( 38) 0 13 H 3 -0.000012( 12) 2 -0.000140( 26) 1 -0.000134( 39) 0 14 H 3 -0.000141( 13) 2 -0.000222( 27) 1 0.000166( 40) 0 15 H 4 -0.000141( 14) 3 0.000243( 28) 2 -0.000161( 41) 0 16 H 4 -0.000012( 15) 3 0.000196( 29) 2 0.000069( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001302405 RMS 0.000322030 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 = 0.29083 NET REACTION COORDINATE UP TO THIS POINT = 11.34092 # 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 -0.696287 0.804234 -0.895708 2 6 0 -0.886379 1.021710 0.586529 3 6 0 -0.188888 1.871689 1.308965 4 6 0 1.494468 -1.697644 0.369941 5 6 0 0.277695 -1.446552 -0.062824 6 6 0 -0.041262 -0.584659 -1.261099 7 1 0 -1.658116 0.880937 -1.391417 8 1 0 -1.646579 0.424016 1.058286 9 1 0 -0.566530 -1.866084 0.455805 10 1 0 0.871571 -0.401445 -1.814538 11 1 0 -0.711054 -1.127181 -1.919715 12 1 0 -0.070369 1.595813 -1.289097 13 1 0 -0.354770 1.988853 2.362928 14 1 0 0.582425 2.483082 0.877327 15 1 0 2.363691 -1.293853 -0.116313 16 1 0 1.673764 -2.312381 1.231355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510118 0.000000 3 C 2.501498 1.315626 0.000000 4 C 3.558183 3.620804 4.056549 0.000000 5 C 2.590052 2.805181 3.620804 1.315626 0.000000 6 C 1.578478 2.590052 3.558183 2.501498 1.510118 7 H 1.084771 2.127831 3.229904 4.437370 3.306014 8 H 2.205837 1.075964 2.069652 3.852459 2.908392 9 H 2.995667 2.908392 3.852459 2.069652 1.075964 10 H 2.180846 3.298618 4.005993 2.615355 2.124485 11 H 2.186132 3.306014 4.437370 3.229904 2.127831 12 H 1.083109 2.124485 2.615355 4.005993 3.298618 13 H 3.484058 2.091308 1.073351 4.580604 4.252798 14 H 2.756318 2.092262 1.074727 4.309029 4.052008 15 H 3.791159 4.052008 4.309029 1.074727 2.092262 16 H 4.455875 4.252798 4.580604 1.073351 2.091308 6 7 8 9 10 6 C 0.000000 7 H 2.186132 0.000000 8 H 2.995667 2.491979 0.000000 9 H 2.205837 3.485672 2.602700 0.000000 10 H 1.083109 2.867552 3.908400 3.060679 0.000000 11 H 1.084771 2.282227 3.485672 2.491979 1.744265 12 H 2.180846 1.744265 3.060679 3.908400 2.269885 13 H 4.455875 4.125688 2.412380 4.306100 4.966755 14 H 3.791159 3.568487 3.039895 4.518078 3.956039 15 H 2.756318 4.746634 4.518078 3.039895 2.430387 16 H 3.484058 5.308261 4.306100 2.412380 3.684108 11 12 13 14 15 11 H 0.000000 12 H 2.867552 0.000000 13 H 5.308261 3.684108 0.000000 14 H 4.746634 2.430387 1.824721 0.000000 15 H 3.568487 3.956039 4.930804 4.292490 0.000000 16 H 4.125688 4.966755 4.888356 4.930804 1.824721 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): 5.2916089 2.4192439 1.8834757 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9860553606 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=4687208. SCF Done: E(RHF) = -231.682642074 A.U. after 10 cycles Convg = 0.2078D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D+01 1.79D+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= 4.45D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-03 1.51D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-05 9.77D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-07 6.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-10 3.32D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.90D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-15 9.74D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.66 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 0.000133006 0.000023783 0.000140508 2 6 0.000172291 0.000252273 0.000298765 3 6 -0.000662597 0.000576829 -0.000205928 4 6 -0.000052720 -0.000716332 -0.000546135 5 6 0.000354577 -0.000134240 0.000197081 6 6 0.000131559 0.000026849 0.000141315 7 1 0.000011380 -0.000000653 0.000010725 8 1 0.000115155 0.000042750 0.000003885 9 1 0.000107461 0.000059066 0.000008177 10 1 0.000008390 0.000001579 0.000011190 11 1 0.000009045 0.000004300 0.000012028 12 1 0.000008804 0.000000703 0.000010959 13 1 -0.000062026 0.000060763 -0.000010272 14 1 -0.000175386 0.000017592 0.000007609 15 1 -0.000100674 -0.000140826 -0.000034068 16 1 0.000001736 -0.000074435 -0.000045840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716332 RMS 0.000213022 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000162( 1) 3 C 2 -0.000618( 2) 1 -0.000001( 16) 4 C 3 0.001107( 3) 2 0.000624( 17) 1 0.000042( 30) 0 5 C 4 -0.000620( 4) 3 0.000821( 18) 2 0.000252( 31) 0 6 C 5 -0.000162( 5) 4 -0.000420( 19) 3 0.000059( 32) 0 7 H 1 -0.000015( 6) 2 -0.000008( 20) 3 -0.000003( 33) 0 8 H 2 -0.000107( 7) 1 0.000122( 21) 6 0.000004( 34) 0 9 H 5 -0.000107( 8) 4 -0.000116( 22) 3 -0.000034( 35) 0 10 H 6 0.000001( 9) 5 -0.000027( 23) 4 -0.000008( 36) 0 11 H 6 -0.000015( 10) 5 -0.000008( 24) 4 0.000003( 37) 0 12 H 1 0.000001( 11) 2 -0.000027( 25) 3 0.000008( 38) 0 13 H 3 -0.000012( 12) 2 -0.000122( 26) 1 -0.000110( 39) 0 14 H 3 -0.000133( 13) 2 -0.000188( 27) 1 0.000125( 40) 0 15 H 4 -0.000133( 14) 3 0.000189( 28) 2 -0.000141( 41) 0 16 H 4 -0.000012( 15) 3 0.000164( 29) 2 0.000063( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001106997 RMS 0.000293105 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 = 0.29089 NET REACTION COORDINATE UP TO THIS POINT = 11.63181 # 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 -0.692587 0.804673 -0.891615 2 6 0 -0.884888 1.024285 0.590054 3 6 0 -0.204768 1.892125 1.307910 4 6 0 1.498779 -1.720018 0.357623 5 6 0 0.281230 -1.448311 -0.060440 6 6 0 -0.037729 -0.583865 -1.256913 7 1 0 -1.654297 0.880965 -1.387838 8 1 0 -1.634015 0.415225 1.064880 9 1 0 -0.563446 -1.854773 0.467686 10 1 0 0.875033 -0.400986 -1.810594 11 1 0 -0.707842 -1.125866 -1.915797 12 1 0 -0.067007 1.596482 -1.285098 13 1 0 -0.373768 2.012197 2.361051 14 1 0 0.554398 2.516324 0.873114 15 1 0 2.368782 -1.330834 -0.139001 16 1 0 1.677996 -2.338293 1.216520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510149 0.000000 3 C 2.501685 1.315685 0.000000 4 C 3.568858 3.642401 4.105203 0.000000 5 C 2.591353 2.810107 3.642401 1.315685 0.000000 6 C 1.578075 2.591353 3.568858 2.501685 1.510149 7 H 1.084871 2.127108 3.223451 4.444506 3.306627 8 H 2.205862 1.075921 2.069552 3.856666 2.899530 9 H 2.989487 2.899530 3.856666 2.069552 1.075921 10 H 2.180726 3.300277 4.018631 2.613441 2.124272 11 H 2.185443 3.306627 4.444506 3.223451 2.127108 12 H 1.083117 2.124272 2.613441 4.018631 3.300277 13 H 3.484193 2.091327 1.073353 4.631370 4.274080 14 H 2.756626 2.092331 1.074712 4.370832 4.082214 15 H 3.807729 4.082214 4.370832 1.074712 2.092331 16 H 4.465661 4.274080 4.631370 1.073353 2.091327 6 7 8 9 10 6 C 0.000000 7 H 2.185443 0.000000 8 H 2.989487 2.496628 0.000000 9 H 2.205862 3.480976 2.579854 0.000000 10 H 1.083117 2.866990 3.902547 3.061581 0.000000 11 H 1.084871 2.280765 3.480976 2.496628 1.744136 12 H 2.180726 1.744136 3.061581 3.902547 2.270124 13 H 4.465661 4.119905 2.412179 4.309788 4.978512 14 H 3.807729 3.558741 3.039826 4.529949 3.976907 15 H 2.756626 4.757817 4.529949 3.039826 2.426959 16 H 3.484193 5.315118 4.309788 2.412179 3.682571 11 12 13 14 15 11 H 0.000000 12 H 2.866990 0.000000 13 H 5.315118 3.682571 0.000000 14 H 4.757817 2.426959 1.824717 0.000000 15 H 3.558741 3.976907 4.994767 4.372298 0.000000 16 H 4.119905 4.978512 4.944335 4.994767 1.824717 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): 5.3460293 2.3847049 1.8680840 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7536542351 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=4687208. SCF Done: E(RHF) = -231.682761520 A.U. after 10 cycles Convg = 0.2022D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D+01 1.78D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-01 1.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-03 1.50D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-05 9.81D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 6.35D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-10 3.30D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-12 1.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-15 9.89D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111674 0.000021794 0.000119356 2 6 0.000159977 0.000248426 0.000275978 3 6 -0.000563716 0.000438745 -0.000201026 4 6 -0.000087790 -0.000570390 -0.000466511 5 6 0.000339317 -0.000131841 0.000175937 6 6 0.000112059 0.000020978 0.000119141 7 1 0.000009532 -0.000000880 0.000009339 8 1 0.000103973 0.000048218 0.000002224 9 1 0.000103803 0.000048578 0.000002319 10 1 0.000006523 0.000001516 0.000009049 11 1 0.000007401 0.000003639 0.000010528 12 1 0.000007122 0.000000246 0.000008714 13 1 -0.000052610 0.000047757 -0.000010669 14 1 -0.000155034 -0.000000515 0.000007546 15 1 -0.000100566 -0.000116007 -0.000022838 16 1 -0.000001665 -0.000060264 -0.000039087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000570390 RMS 0.000180745 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000137( 1) 3 C 2 -0.000555( 2) 1 0.000038( 16) 4 C 3 0.000914( 3) 2 0.000663( 17) 1 0.000061( 30) 0 5 C 4 -0.000550( 4) 3 0.000830( 18) 2 0.000220( 31) 0 6 C 5 -0.000137( 5) 4 -0.000340( 19) 3 0.000048( 32) 0 7 H 1 -0.000013( 6) 2 -0.000007( 20) 3 -0.000003( 33) 0 8 H 2 -0.000100( 7) 1 0.000111( 21) 6 -0.000013( 34) 0 9 H 5 -0.000100( 8) 4 -0.000099( 22) 3 -0.000046( 35) 0 10 H 6 0.000001( 9) 5 -0.000021( 23) 4 -0.000007( 36) 0 11 H 6 -0.000013( 10) 5 -0.000007( 24) 4 0.000003( 37) 0 12 H 1 0.000001( 11) 2 -0.000021( 25) 3 0.000007( 38) 0 13 H 3 -0.000012( 12) 2 -0.000104( 26) 1 -0.000086( 39) 0 14 H 3 -0.000125( 13) 2 -0.000156( 27) 1 0.000088( 40) 0 15 H 4 -0.000125( 14) 3 0.000139( 28) 2 -0.000122( 41) 0 16 H 4 -0.000012( 15) 3 0.000132( 29) 2 0.000057( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000913509 RMS 0.000265708 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 = 0.29083 NET REACTION COORDINATE UP TO THIS POINT = 11.92264 # 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 -0.688831 0.805121 -0.887390 2 6 0 -0.883382 1.027140 0.593663 3 6 0 -0.220771 1.912423 1.306692 4 6 0 1.502876 -1.742341 0.345193 5 6 0 0.284996 -1.450248 -0.058091 6 6 0 -0.034128 -0.583089 -1.252602 7 1 0 -1.650424 0.880925 -1.384131 8 1 0 -1.621412 0.407228 1.071711 9 1 0 -0.559711 -1.843967 0.479464 10 1 0 0.878489 -0.400496 -1.806632 11 1 0 -0.704620 -1.124525 -1.911726 12 1 0 -0.063622 1.597124 -1.281096 13 1 0 -0.392968 2.035585 2.358960 14 1 0 0.526224 2.548847 0.868582 15 1 0 2.373191 -1.367399 -0.161708 16 1 0 1.682086 -2.364288 1.201437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510186 0.000000 3 C 2.501838 1.315746 0.000000 4 C 3.579442 3.664149 4.153641 0.000000 5 C 2.592830 2.815554 3.664149 1.315746 0.000000 6 C 1.577702 2.592830 3.579442 2.501838 1.510186 7 H 1.084969 2.126358 3.216896 4.451447 3.307355 8 H 2.205925 1.075876 2.069450 3.861302 2.891550 9 H 2.983727 2.891550 3.861301 2.069450 1.075876 10 H 2.180599 3.302083 4.031222 2.611657 2.124054 11 H 2.184731 3.307355 4.451447 3.216896 2.126358 12 H 1.083125 2.124054 2.611657 4.031222 3.302083 13 H 3.484303 2.091349 1.073354 4.682115 4.295673 14 H 2.756879 2.092406 1.074699 4.431938 4.112138 15 H 3.823930 4.112138 4.431938 1.074699 2.092406 16 H 4.475444 4.295673 4.682115 1.073354 2.091349 6 7 8 9 10 6 C 0.000000 7 H 2.184731 0.000000 8 H 2.983727 2.501277 0.000000 9 H 2.205925 3.476733 2.558484 0.000000 10 H 1.083125 2.866348 3.897022 3.062395 0.000000 11 H 1.084969 2.279195 3.476733 2.501277 1.743989 12 H 2.180599 1.743989 3.062395 3.897022 2.270297 13 H 4.475444 4.114020 2.411977 4.314073 4.990315 14 H 3.823930 3.548870 3.039759 4.541749 3.997435 15 H 2.756879 4.768517 4.541749 3.039759 2.423801 16 H 3.484303 5.321859 4.314073 2.411977 3.681130 11 12 13 14 15 11 H 0.000000 12 H 2.866348 0.000000 13 H 5.321859 3.681130 0.000000 14 H 4.768517 2.423801 1.824713 0.000000 15 H 3.548870 3.997435 5.058231 4.450817 0.000000 16 H 4.114020 4.990315 5.000459 5.058231 1.824713 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): 5.4027295 2.3507496 1.8527128 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5218934728 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=4687208. SCF Done: E(RHF) = -231.682857600 A.U. after 10 cycles Convg = 0.1974D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D+01 1.77D+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= 4.34D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-03 1.49D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-05 9.82D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-07 6.27D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-10 3.28D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-12 1.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-15 9.87D-09. Inverted reduced A of dimension 313 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 0.000090569 0.000019787 0.000097239 2 6 0.000148215 0.000240383 0.000253371 3 6 -0.000466811 0.000307050 -0.000195035 4 6 -0.000119281 -0.000429839 -0.000388897 5 6 0.000321389 -0.000126810 0.000156770 6 6 0.000092507 0.000015675 0.000096157 7 1 0.000007715 -0.000001010 0.000007858 8 1 0.000094021 0.000052961 0.000000102 9 1 0.000100336 0.000039574 -0.000003420 10 1 0.000004744 0.000001405 0.000007000 11 1 0.000005830 0.000002986 0.000008910 12 1 0.000005481 -0.000000158 0.000006589 13 1 -0.000043208 0.000035150 -0.000010730 14 1 -0.000136205 -0.000017581 0.000008078 15 1 -0.000100582 -0.000093115 -0.000011793 16 1 -0.000004720 -0.000046459 -0.000032200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466811 RMS 0.000150860 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000112( 1) 3 C 2 -0.000492( 2) 1 0.000077( 16) 4 C 3 0.000723( 3) 2 0.000688( 17) 1 0.000077( 30) 0 5 C 4 -0.000481( 4) 3 0.000823( 18) 2 0.000190( 31) 0 6 C 5 -0.000112( 5) 4 -0.000264( 19) 3 0.000037( 32) 0 7 H 1 -0.000011( 6) 2 -0.000006( 20) 3 -0.000003( 33) 0 8 H 2 -0.000095( 7) 1 0.000100( 21) 6 -0.000027( 34) 0 9 H 5 -0.000095( 8) 4 -0.000083( 22) 3 -0.000057( 35) 0 10 H 6 0.000001( 9) 5 -0.000016( 23) 4 -0.000006( 36) 0 11 H 6 -0.000011( 10) 5 -0.000006( 24) 4 0.000003( 37) 0 12 H 1 0.000001( 11) 2 -0.000016( 25) 3 0.000006( 38) 0 13 H 3 -0.000011( 12) 2 -0.000086( 26) 1 -0.000064( 39) 0 14 H 3 -0.000119( 13) 2 -0.000125( 27) 1 0.000053( 40) 0 15 H 4 -0.000119( 14) 3 0.000093( 28) 2 -0.000104( 41) 0 16 H 4 -0.000011( 15) 3 0.000100( 29) 2 0.000050( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000823255 RMS 0.000240105 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 = 0.29075 NET REACTION COORDINATE UP TO THIS POINT = 12.21339 # 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 -0.685017 0.805579 -0.883042 2 6 0 -0.881844 1.030241 0.597353 3 6 0 -0.236894 1.932568 1.305308 4 6 0 1.506751 -1.764599 0.332654 5 6 0 0.288977 -1.452329 -0.055764 6 6 0 -0.030458 -0.582327 -1.248174 7 1 0 -1.646498 0.880821 -1.380297 8 1 0 -1.608718 0.399929 1.078783 9 1 0 -0.555361 -1.833575 0.491191 10 1 0 0.881947 -0.399980 -1.802652 11 1 0 -0.701386 -1.123163 -1.907507 12 1 0 -0.060213 1.597745 -1.277088 13 1 0 -0.412343 2.058961 2.356656 14 1 0 0.497874 2.580699 0.863723 15 1 0 2.376932 -1.403591 -0.184468 16 1 0 1.686012 -2.390319 1.186135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510227 0.000000 3 C 2.501959 1.315810 0.000000 4 C 3.589928 3.685998 4.201833 0.000000 5 C 2.594456 2.821442 3.685998 1.315810 0.000000 6 C 1.577356 2.594456 3.589928 2.501959 1.510227 7 H 1.085066 2.125587 3.210238 4.458186 3.308177 8 H 2.206022 1.075831 2.069347 3.866269 2.884320 9 H 2.978332 2.884320 3.866269 2.069347 1.075831 10 H 2.180466 3.304015 4.043761 2.609999 2.123834 11 H 2.183997 3.308177 4.458186 3.210238 2.125587 12 H 1.083134 2.123834 2.609999 4.043761 3.304015 13 H 3.484389 2.091374 1.073355 4.732771 4.317497 14 H 2.757076 2.092486 1.074689 4.492380 4.141788 15 H 3.839788 4.141788 4.492380 1.074689 2.092486 16 H 4.485203 4.317497 4.732771 1.073355 2.091374 6 7 8 9 10 6 C 0.000000 7 H 2.183997 0.000000 8 H 2.978332 2.505944 0.000000 9 H 2.206022 3.472893 2.538378 0.000000 10 H 1.083134 2.865636 3.891778 3.063129 0.000000 11 H 1.085066 2.277529 3.472893 2.505944 1.743827 12 H 2.180466 1.743827 3.063129 3.891778 2.270416 13 H 4.485203 4.108037 2.411776 4.318826 5.002142 14 H 3.839788 3.538861 3.039694 4.553448 4.017650 15 H 2.757076 4.778758 4.553449 3.039694 2.420895 16 H 3.484389 5.328466 4.318826 2.411776 3.679785 11 12 13 14 15 11 H 0.000000 12 H 2.865636 0.000000 13 H 5.328466 3.679785 0.000000 14 H 4.778758 2.420895 1.824707 0.000000 15 H 3.538861 4.017650 5.121195 4.528148 0.000000 16 H 4.108037 5.002142 5.056611 5.121195 1.824707 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4617453 2.3174294 1.8373963 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2914397609 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=4687208. SCF Done: E(RHF) = -231.682931218 A.U. after 10 cycles Convg = 0.1933D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D+01 1.76D+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= 4.28D-01 1.23D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-03 1.48D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-05 9.81D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-07 6.18D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-10 3.25D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-12 1.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-15 9.81D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.94 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 0.000069619 0.000017734 0.000074364 2 6 0.000136748 0.000229269 0.000231010 3 6 -0.000371872 0.000181441 -0.000187974 4 6 -0.000147410 -0.000294498 -0.000313186 5 6 0.000301461 -0.000119980 0.000139130 6 6 0.000072877 0.000010820 0.000072545 7 1 0.000005924 -0.000001060 0.000006293 8 1 0.000085041 0.000057186 -0.000002425 9 1 0.000097049 0.000031728 -0.000009123 10 1 0.000003034 0.000001258 0.000005033 11 1 0.000004319 0.000002344 0.000007189 12 1 0.000003875 -0.000000524 0.000004564 13 1 -0.000033876 0.000022984 -0.000010483 14 1 -0.000118652 -0.000033779 0.000009155 15 1 -0.000100697 -0.000071852 -0.000000861 16 1 -0.000007438 -0.000033073 -0.000025231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371872 RMS 0.000124093 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000085( 1) 3 C 2 -0.000429( 2) 1 0.000118( 16) 4 C 3 0.000538( 3) 2 0.000700( 17) 1 0.000091( 30) 0 5 C 4 -0.000413( 4) 3 0.000806( 18) 2 0.000163( 31) 0 6 C 5 -0.000085( 5) 4 -0.000189( 19) 3 0.000027( 32) 0 7 H 1 -0.000008( 6) 2 -0.000005( 20) 3 -0.000003( 33) 0 8 H 2 -0.000090( 7) 1 0.000089( 21) 6 -0.000040( 34) 0 9 H 5 -0.000090( 8) 4 -0.000068( 22) 3 -0.000065( 35) 0 10 H 6 0.000000( 9) 5 -0.000011( 23) 4 -0.000005( 36) 0 11 H 6 -0.000008( 10) 5 -0.000005( 24) 4 0.000003( 37) 0 12 H 1 0.000000( 11) 2 -0.000011( 25) 3 0.000005( 38) 0 13 H 3 -0.000011( 12) 2 -0.000068( 26) 1 -0.000042( 39) 0 14 H 3 -0.000114( 13) 2 -0.000096( 27) 1 0.000021( 40) 0 15 H 4 -0.000114( 14) 3 0.000050( 28) 2 -0.000085( 41) 0 16 H 4 -0.000011( 15) 3 0.000070( 29) 2 0.000044( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000806006 RMS 0.000216978 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 = 0.29073 NET REACTION COORDINATE UP TO THIS POINT = 12.50412 # 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 -0.681143 0.806049 -0.878578 2 6 0 -0.880260 1.033556 0.601124 3 6 0 -0.253138 1.952551 1.303757 4 6 0 1.510397 -1.786788 0.320008 5 6 0 0.293161 -1.454526 -0.053443 6 6 0 -0.026717 -0.581574 -1.243635 7 1 0 -1.642519 0.880660 -1.376337 8 1 0 -1.595885 0.393249 1.086101 9 1 0 -0.550419 -1.823520 0.502912 10 1 0 0.885412 -0.399441 -1.798655 11 1 0 -0.698135 -1.121782 -1.903140 12 1 0 -0.056779 1.598351 -1.273074 13 1 0 -0.431878 2.082287 2.354144 14 1 0 0.469315 2.611923 0.858527 15 1 0 2.380012 -1.439454 -0.207314 16 1 0 1.689757 -2.416353 1.170636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510273 0.000000 3 C 2.502047 1.315875 0.000000 4 C 3.600314 3.707912 4.249761 0.000000 5 C 2.596212 2.827708 3.707912 1.315875 0.000000 6 C 1.577035 2.596212 3.600314 2.502047 1.510273 7 H 1.085160 2.124798 3.203472 4.464722 3.309078 8 H 2.206155 1.075786 2.069243 3.871491 2.877729 9 H 2.973253 2.877729 3.871490 2.069243 1.075786 10 H 2.180331 3.306058 4.056245 2.608461 2.123613 11 H 2.183243 3.309078 4.464721 3.203472 2.124798 12 H 1.083143 2.123613 2.608461 4.056244 3.306058 13 H 3.484452 2.091401 1.073355 4.783292 4.339494 14 H 2.757221 2.092570 1.074681 4.552198 4.171178 15 H 3.855328 4.171179 4.552199 1.074681 2.092570 16 H 4.494922 4.339494 4.783292 1.073355 2.091401 6 7 8 9 10 6 C 0.000000 7 H 2.183243 0.000000 8 H 2.973253 2.510646 0.000000 9 H 2.206155 3.469415 2.519359 0.000000 10 H 1.083143 2.864864 3.886773 3.063792 0.000000 11 H 1.085160 2.275776 3.469414 2.510645 1.743650 12 H 2.180331 1.743650 3.063792 3.886773 2.270491 13 H 4.494922 4.101956 2.411575 4.323938 5.013977 14 H 3.855329 3.528701 3.039631 4.565027 4.037582 15 H 2.757221 4.788559 4.565028 3.039631 2.418228 16 H 3.484452 5.334925 4.323939 2.411575 3.678532 11 12 13 14 15 11 H 0.000000 12 H 2.864864 0.000000 13 H 5.334925 3.678532 0.000000 14 H 4.788559 2.418228 1.824700 0.000000 15 H 3.528701 4.037581 5.183672 4.604393 0.000000 16 H 4.101956 5.013976 5.112709 5.183671 1.824700 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): 5.5231337 2.2847741 1.8221583 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0627609378 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=4687208. SCF Done: E(RHF) = -231.682983213 A.U. after 10 cycles Convg = 0.1903D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D+01 1.75D+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= 4.22D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-03 1.47D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-05 9.78D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 6.08D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-10 3.22D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-12 1.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.88D-15 9.71D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048762 0.000015616 0.000050875 2 6 0.000125350 0.000215908 0.000208906 3 6 -0.000278788 0.000061559 -0.000179848 4 6 -0.000172367 -0.000164082 -0.000239218 5 6 0.000279988 -0.000111970 0.000122654 6 6 0.000053137 0.000006315 0.000048430 7 1 0.000004156 -0.000001043 0.000004651 8 1 0.000076814 0.000061036 -0.000005313 9 1 0.000093916 0.000024787 -0.000014851 10 1 0.000001377 0.000001085 0.000003137 11 1 0.000002855 0.000001712 0.000005377 12 1 0.000002301 -0.000000867 0.000002624 13 1 -0.000024645 0.000011277 -0.000009956 14 1 -0.000102152 -0.000049239 0.000010732 15 1 -0.000100872 -0.000051968 0.000010016 16 1 -0.000009834 -0.000020126 -0.000018217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279988 RMS 0.000101767 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000058( 1) 3 C 2 -0.000367( 2) 1 0.000159( 16) 4 C 3 0.000357( 3) 2 0.000704( 17) 1 0.000103( 30) 0 5 C 4 -0.000346( 4) 3 0.000781( 18) 2 0.000138( 31) 0 6 C 5 -0.000058( 5) 4 -0.000115( 19) 3 0.000017( 32) 0 7 H 1 -0.000006( 6) 2 -0.000004( 20) 3 -0.000002( 33) 0 8 H 2 -0.000086( 7) 1 0.000078( 21) 6 -0.000052( 34) 0 9 H 5 -0.000086( 8) 4 -0.000053( 22) 3 -0.000073( 35) 0 10 H 6 0.000000( 9) 5 -0.000006( 23) 4 -0.000004( 36) 0 11 H 6 -0.000006( 10) 5 -0.000004( 24) 4 0.000002( 37) 0 12 H 1 0.000000( 11) 2 -0.000006( 25) 3 0.000004( 38) 0 13 H 3 -0.000010( 12) 2 -0.000050( 26) 1 -0.000020( 39) 0 14 H 3 -0.000109( 13) 2 -0.000067( 27) 1 -0.000009( 40) 0 15 H 4 -0.000109( 14) 3 0.000008( 28) 2 -0.000067( 41) 0 16 H 4 -0.000010( 15) 3 0.000041( 29) 2 0.000036( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000780761 RMS 0.000197176 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 = 0.29079 NET REACTION COORDINATE UP TO THIS POINT = 12.79491 # 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 -0.677204 0.806533 -0.874003 2 6 0 -0.878617 1.037065 0.604973 3 6 0 -0.269504 1.972365 1.302036 4 6 0 1.513808 -1.808904 0.307253 5 6 0 0.297542 -1.456817 -0.051117 6 6 0 -0.022907 -0.580830 -1.238990 7 1 0 -1.638483 0.880451 -1.372254 8 1 0 -1.582869 0.387125 1.093666 9 1 0 -0.544901 -1.813733 0.514670 10 1 0 0.888884 -0.398885 -1.794647 11 1 0 -0.694870 -1.120388 -1.898625 12 1 0 -0.053311 1.598946 -1.269049 13 1 0 -0.451563 2.105531 2.351424 14 1 0 0.440517 2.642555 0.852990 15 1 0 2.382438 -1.475032 -0.230277 16 1 0 1.693308 -2.442363 1.154957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510326 0.000000 3 C 2.502105 1.315941 0.000000 4 C 3.610597 3.729863 4.297417 0.000000 5 C 2.598081 2.834299 3.729859 1.315941 0.000000 6 C 1.576736 2.598081 3.610599 2.502105 1.510326 7 H 1.085253 2.123994 3.196592 4.471053 3.310047 8 H 2.206321 1.075739 2.069138 3.876906 2.871689 9 H 2.968453 2.871684 3.876896 2.069138 1.075739 10 H 2.180195 3.308200 4.068677 2.607043 2.123394 11 H 2.182472 3.310040 4.471049 3.196594 2.123994 12 H 1.083153 2.123394 2.607041 4.068665 3.308193 13 H 3.484492 2.091431 1.073356 4.833644 4.361614 14 H 2.757314 2.092659 1.074675 4.611428 4.200321 15 H 3.870572 4.200328 4.611434 1.074675 2.092659 16 H 4.504590 4.361616 4.833641 1.073356 2.091430 6 7 8 9 10 6 C 0.000000 7 H 2.182472 0.000000 8 H 2.968451 2.515397 0.000000 9 H 2.206321 3.466270 2.501278 0.000000 10 H 1.083153 2.864035 3.881975 3.064389 0.000000 11 H 1.085253 2.273945 3.466257 2.515394 1.743460 12 H 2.180195 1.743460 3.064389 3.881970 2.270531 13 H 4.504592 4.095775 2.411375 4.329319 5.025813 14 H 3.870575 3.518374 3.039569 4.576462 4.057261 15 H 2.757315 4.797938 4.576474 3.039569 2.415792 16 H 3.484492 5.341228 4.329330 2.411374 3.677373 11 12 13 14 15 11 H 0.000000 12 H 2.864042 0.000000 13 H 5.341222 3.677371 0.000000 14 H 4.797939 2.415789 1.824693 0.000000 15 H 3.518378 4.057248 5.245681 4.679642 0.000000 16 H 4.095776 5.025800 5.168688 5.245670 1.824693 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5869652 2.2528018 1.8070160 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8362039789 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=4687208. SCF Done: E(RHF) = -231.683014338 A.U. after 10 cycles Convg = 0.1881D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D+01 1.73D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-01 1.21D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-03 1.45D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 9.74D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-07 5.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-10 3.18D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-12 1.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-15 9.59D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027986 0.000013437 0.000026873 2 6 0.000113782 0.000200875 0.000186992 3 6 -0.000187388 -0.000052942 -0.000170599 4 6 -0.000194266 -0.000038256 -0.000166843 5 6 0.000257270 -0.000103243 0.000107071 6 6 0.000033214 0.000002051 0.000023902 7 1 0.000002415 -0.000000960 0.000002931 8 1 0.000069133 0.000064594 -0.000008526 9 1 0.000090933 0.000018563 -0.000020662 10 1 -0.000000248 0.000000886 0.000001301 11 1 0.000001421 0.000001090 0.000003491 12 1 0.000000766 -0.000001196 0.000000762 13 1 -0.000015537 0.000000027 -0.000009177 14 1 -0.000086484 -0.000064042 0.000012768 15 1 -0.000101090 -0.000033262 0.000020893 16 1 -0.000011908 -0.000007622 -0.000011179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257270 RMS 0.000086151 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000031( 1) 3 C 2 -0.000304( 2) 1 0.000200( 16) 4 C 3 0.000182( 3) 2 0.000701( 17) 1 0.000114( 30) 0 5 C 4 -0.000280( 4) 3 0.000750( 18) 2 0.000113( 31) 0 6 C 5 -0.000031( 5) 4 -0.000042( 19) 3 0.000008( 32) 0 7 H 1 -0.000003( 6) 2 -0.000003( 20) 3 -0.000002( 33) 0 8 H 2 -0.000082( 7) 1 0.000067( 21) 6 -0.000063( 34) 0 9 H 5 -0.000082( 8) 4 -0.000038( 22) 3 -0.000080( 35) 0 10 H 6 0.000000( 9) 5 -0.000001( 23) 4 -0.000002( 36) 0 11 H 6 -0.000003( 10) 5 -0.000003( 24) 4 0.000002( 37) 0 12 H 1 0.000000( 11) 2 -0.000001( 25) 3 0.000003( 38) 0 13 H 3 -0.000009( 12) 2 -0.000032( 26) 1 0.000000( 39) 0 14 H 3 -0.000105( 13) 2 -0.000038( 27) 1 -0.000037( 40) 0 15 H 4 -0.000105( 14) 3 -0.000030( 28) 2 -0.000048( 41) 0 16 H 4 -0.000009( 15) 3 0.000012( 29) 2 0.000029( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000749631 RMS 0.000181682 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 = 0.29086 NET REACTION COORDINATE UP TO THIS POINT = 13.08577 # 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 -0.670109 0.808221 -0.870560 2 6 0 -0.878675 1.040936 0.607155 3 6 0 -0.284917 1.987862 1.301734 4 6 0 1.518059 -1.827171 0.294669 5 6 0 0.302214 -1.457818 -0.047446 6 6 0 -0.022760 -0.582404 -1.234571 7 1 0 -1.628501 0.888027 -1.373689 8 1 0 -1.576835 0.384916 1.096239 9 1 0 -0.537209 -1.801818 0.530676 10 1 0 0.885823 -0.405513 -1.797173 11 1 0 -0.701005 -1.121682 -1.888152 12 1 0 -0.039981 1.597537 -1.261983 13 1 0 -0.473183 2.124340 2.349611 14 1 0 0.417937 2.664933 0.851953 15 1 0 2.384045 -1.507446 -0.255653 16 1 0 1.699797 -2.461630 1.141140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510397 0.000000 3 C 2.501757 1.315925 0.000000 4 C 3.618166 3.750736 4.338130 0.000000 5 C 2.599588 2.840207 3.746694 1.315957 0.000000 6 C 1.576516 2.599958 3.620475 2.502428 1.510373 7 H 1.085368 2.123526 3.189474 4.478455 3.315052 8 H 2.206725 1.075635 2.068989 3.887700 2.869583 9 H 2.965372 2.864210 3.875546 2.068929 1.075728 10 H 2.180065 3.314583 4.086820 2.607035 2.123556 11 H 2.181966 3.306818 4.474122 3.191656 2.123119 12 H 1.083186 2.122944 2.604802 4.071765 3.305660 13 H 3.484315 2.091492 1.073367 4.878757 4.379381 14 H 2.756497 2.092486 1.074585 4.658307 4.221302 15 H 3.881788 4.228952 4.665404 1.074714 2.092806 16 H 4.511686 4.381966 4.874716 1.073351 2.091319 6 7 8 9 10 6 C 0.000000 7 H 2.181725 0.000000 8 H 2.963702 2.521177 0.000000 9 H 2.206293 3.471714 2.486462 0.000000 10 H 1.083206 2.859093 3.880888 3.064893 0.000000 11 H 1.085359 2.272411 3.455937 2.517964 1.743330 12 H 2.180181 1.743352 3.064894 3.875110 2.270628 13 H 4.513946 4.089767 2.411345 4.327510 5.044093 14 H 3.884971 3.506963 3.039288 4.579016 4.082209 15 H 2.758024 4.805083 4.593171 3.039522 2.415617 16 H 3.484638 5.349966 4.340640 2.410853 3.677479 11 12 13 14 15 11 H 0.000000 12 H 2.867611 0.000000 13 H 5.342958 3.675432 0.000000 14 H 4.806107 2.412001 1.824641 0.000000 15 H 3.511610 4.065651 5.304812 4.743535 0.000000 16 H 4.090956 5.027789 5.216643 5.292300 1.824745 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): 5.6440047 2.2258896 1.7941080 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6448032751 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=4687208. SCF Done: E(RHF) = -231.683027123 A.U. after 10 cycles Convg = 0.3010D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D+01 1.72D+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 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-03 1.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-05 9.53D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-10 3.15D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-12 1.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-15 9.47D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080121 0.000041918 -0.000017432 2 6 0.000040148 0.000138529 0.000073290 3 6 -0.000107749 -0.000118402 -0.000062668 4 6 -0.000139849 0.000077076 -0.000137435 5 6 0.000211235 -0.000068384 0.000122519 6 6 -0.000054684 -0.000043373 -0.000009573 7 1 0.000031798 0.000009171 0.000001124 8 1 0.000013376 0.000028520 -0.000006110 9 1 0.000117200 0.000031145 -0.000034447 10 1 -0.000035504 -0.000014792 0.000004374 11 1 -0.000000805 0.000009936 0.000026531 12 1 0.000005868 -0.000018726 0.000013914 13 1 -0.000014139 -0.000012416 -0.000017555 14 1 -0.000023576 -0.000032987 0.000007173 15 1 -0.000126143 -0.000031877 0.000037975 16 1 0.000002702 0.000004664 -0.000001680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211235 RMS 0.000067627 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000002( 1) 3 C 2 -0.000187( 2) 1 -0.000096( 16) 4 C 3 0.000019( 3) 2 0.000496( 17) 1 -0.000100( 30) 0 5 C 4 -0.000183( 4) 3 0.000586( 18) 2 -0.000443( 31) 0 6 C 5 -0.000021( 5) 4 0.000311( 19) 3 -0.000129( 32) 0 7 H 1 -0.000029( 6) 2 0.000030( 20) 3 0.000012( 33) 0 8 H 2 -0.000023( 7) 1 0.000010( 21) 6 -0.000039( 34) 0 9 H 5 -0.000113( 8) 4 -0.000037( 22) 3 -0.000095( 35) 0 10 H 6 -0.000035( 9) 5 0.000032( 23) 4 0.000005( 36) 0 11 H 6 -0.000019( 10) 5 -0.000024( 24) 4 0.000031( 37) 0 12 H 1 -0.000012( 11) 2 -0.000019( 25) 3 0.000033( 38) 0 13 H 3 -0.000016( 12) 2 -0.000031( 26) 1 0.000023( 39) 0 14 H 3 -0.000038( 13) 2 0.000004( 27) 1 -0.000030( 40) 0 15 H 4 -0.000131( 14) 3 -0.000061( 28) 2 -0.000039( 41) 0 16 H 4 -0.000003( 15) 3 -0.000004( 29) 2 -0.000009( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000586241 RMS 0.000157978 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 -0.671212 0.807893 -0.870581 2 6 0 -0.878303 1.040630 0.607320 3 6 0 -0.283891 1.987303 1.301402 4 6 0 1.517390 -1.826472 0.295531 5 6 0 0.301908 -1.457906 -0.047916 6 6 0 -0.022092 -0.581839 -1.234819 7 1 0 -1.630332 0.886010 -1.372511 8 1 0 -1.575896 0.384569 1.097076 9 1 0 -0.537824 -1.802918 0.528881 10 1 0 0.887192 -0.403683 -1.795815 11 1 0 -0.698850 -1.121092 -1.889900 12 1 0 -0.042815 1.598020 -1.263078 13 1 0 -0.471122 2.123518 2.349476 14 1 0 0.418485 2.664403 0.851025 15 1 0 2.383596 -1.505664 -0.253481 16 1 0 1.698598 -2.461318 1.141822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510379 0.000000 3 C 2.501707 1.315775 0.000000 4 C 3.617966 3.749244 4.336043 0.000000 5 C 2.599536 2.839879 3.746102 1.315748 0.000000 6 C 1.576509 2.599804 3.619592 2.502216 1.510367 7 H 1.085333 2.123485 3.189916 4.477508 3.313917 8 H 2.206656 1.075600 2.068764 3.885820 2.869123 9 H 2.965236 2.864934 3.876473 2.068552 1.075582 10 H 2.180045 3.313317 4.084238 2.606762 2.123463 11 H 2.181916 3.307772 4.474228 3.191456 2.123174 12 H 1.083161 2.122996 2.605037 4.073162 3.306681 13 H 3.484203 2.091303 1.073344 4.875991 4.378545 14 H 2.756446 2.092292 1.074540 4.656621 4.220795 15 H 3.881393 4.226651 4.661970 1.074544 2.092358 16 H 4.511486 4.380611 4.872982 1.073347 2.091185 6 7 8 9 10 6 C 0.000000 7 H 2.181737 0.000000 8 H 2.964116 2.520569 0.000000 9 H 2.206275 3.469755 2.487075 0.000000 10 H 1.083168 2.860144 3.880330 3.064757 0.000000 11 H 1.085324 2.272401 3.458071 2.518198 1.743289 12 H 2.180140 1.743314 3.064821 3.875891 2.270581 13 H 4.513064 4.090035 2.411011 4.328500 5.041349 14 H 3.883675 3.507770 3.039036 4.579875 4.079044 15 H 2.757500 4.804576 4.590704 3.038937 2.415033 16 H 3.484485 5.348668 4.338593 2.410554 3.677221 11 12 13 14 15 11 H 0.000000 12 H 2.866506 0.000000 13 H 5.343375 3.675614 0.000000 14 H 4.805318 2.412344 1.824640 0.000000 15 H 3.511017 4.066893 5.300543 4.740364 0.000000 16 H 4.090881 5.029343 5.214099 5.291150 1.824655 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): 5.6419003 2.2273182 1.7948355 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6644876180 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=4687208. SCF Done: E(RHF) = -231.683026150 A.U. after 8 cycles Convg = 0.6273D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D+01 1.72D+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 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-03 1.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-05 9.54D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-10 3.15D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-12 1.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-15 9.47D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.16 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 0.000060662 0.000020069 -0.000003736 2 6 -0.000021695 0.000016355 -0.000012970 3 6 -0.000039178 0.000002440 0.000017167 4 6 0.000025164 -0.000016556 -0.000039702 5 6 0.000019302 0.000011948 0.000028662 6 6 -0.000044217 -0.000032419 0.000010338 7 1 0.000010336 0.000009654 -0.000005360 8 1 -0.000005268 0.000003161 -0.000004768 9 1 0.000005501 0.000006094 0.000007721 10 1 -0.000008937 -0.000009213 -0.000006303 11 1 -0.000010225 -0.000002075 0.000009780 12 1 0.000012630 -0.000003711 0.000005741 13 1 -0.000007809 0.000000884 -0.000000214 14 1 0.000000046 -0.000001538 0.000004580 15 1 -0.000001274 -0.000006551 -0.000008653 16 1 0.000004961 0.000001459 -0.000002282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060662 RMS 0.000017701 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000003( 1) 3 C 2 -0.000039( 2) 1 -0.000259( 16) 4 C 3 0.000038( 3) 2 -0.000075( 17) 1 -0.000266( 30) 0 5 C 4 0.000006( 4) 3 0.000012( 18) 2 -0.000441( 31) 0 6 C 5 -0.000018( 5) 4 0.000229( 19) 3 -0.000059( 32) 0 7 H 1 -0.000007( 6) 2 0.000020( 20) 3 0.000016( 33) 0 8 H 2 0.000001( 7) 1 -0.000012( 21) 6 -0.000009( 34) 0 9 H 5 -0.000005( 8) 4 -0.000020( 22) 3 0.000004( 35) 0 10 H 6 -0.000008( 9) 5 0.000017( 23) 4 0.000015( 36) 0 11 H 6 0.000002( 10) 5 -0.000020( 24) 4 0.000017( 37) 0 12 H 1 0.000005( 11) 2 -0.000018( 25) 3 0.000018( 38) 0 13 H 3 0.000000( 12) 2 -0.000016( 26) 1 -0.000002( 39) 0 14 H 3 -0.000002( 13) 2 0.000008( 27) 1 0.000002( 40) 0 15 H 4 -0.000001( 14) 3 0.000015( 28) 2 -0.000017( 41) 0 16 H 4 -0.000002( 15) 3 0.000004( 29) 2 -0.000010( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000440682 RMS 0.000097693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000054 Magnitude of corrector gradient = 0.0001234400 Magnitude of analytic gradient = 0.0001226373 Magnitude of difference = 0.0000058582 Angle between gradients (degrees)= 2.7025 Pt 46 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672569 0.807425 -0.870401 2 6 0 -0.877726 1.040316 0.607742 3 6 0 -0.283412 1.987692 1.300935 4 6 0 1.516797 -1.826538 0.296231 5 6 0 0.301593 -1.458308 -0.048584 6 6 0 -0.020873 -0.581013 -1.235002 7 1 0 -1.632753 0.883112 -1.370666 8 1 0 -1.573905 0.383554 1.098569 9 1 0 -0.538840 -1.804482 0.526511 10 1 0 0.889528 -0.401006 -1.793590 11 1 0 -0.695450 -1.120149 -1.892434 12 1 0 -0.046657 1.598758 -1.264446 13 1 0 -0.469392 2.123749 2.349261 14 1 0 0.417608 2.665544 0.849586 15 1 0 2.383588 -1.504533 -0.251135 16 1 0 1.697185 -2.462277 1.142042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510376 0.000000 3 C 2.501834 1.315769 0.000000 4 C 3.618303 3.748284 4.335728 0.000000 5 C 2.599600 2.839838 3.746778 1.315755 0.000000 6 C 1.576516 2.599733 3.619137 2.502086 1.510370 7 H 1.085332 2.123411 3.190340 4.476652 3.312377 8 H 2.206563 1.075599 2.068716 3.883386 2.868084 9 H 2.965013 2.866063 3.878861 2.068612 1.075592 10 H 2.180075 3.311644 4.081390 2.606331 2.123347 11 H 2.181883 3.309337 4.475048 3.191124 2.123259 12 H 1.083164 2.123116 2.605475 4.075875 3.308361 13 H 3.484281 2.091280 1.073353 4.874899 4.378950 14 H 2.756709 2.092306 1.074536 4.657598 4.222122 15 H 3.881847 4.224938 4.660199 1.074535 2.092336 16 H 4.511831 4.379932 4.873422 1.073359 2.091225 6 7 8 9 10 6 C 0.000000 7 H 2.181794 0.000000 8 H 2.964431 2.519949 0.000000 9 H 2.206375 3.466855 2.487189 0.000000 10 H 1.083168 2.861769 3.879255 3.064775 0.000000 11 H 1.085328 2.272406 3.461055 2.518756 1.743299 12 H 2.180123 1.743311 3.064808 3.877088 2.270571 13 H 4.512632 4.090286 2.410904 4.331078 5.038279 14 H 3.883028 3.508641 3.039012 4.582608 4.075881 15 H 2.757230 4.804705 4.587846 3.038962 2.414364 16 H 3.484425 5.347318 4.335975 2.410681 3.676831 11 12 13 14 15 11 H 0.000000 12 H 2.864918 0.000000 13 H 5.344712 3.676030 0.000000 14 H 4.805105 2.413028 1.824647 0.000000 15 H 3.510283 4.069805 5.297734 4.739853 0.000000 16 H 4.090727 5.032313 5.213739 5.293146 1.824655 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): 5.6414284 2.2275196 1.7949293 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6656190010 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=4687208. SCF Done: E(RHF) = -231.683025223 A.U. after 8 cycles Convg = 0.8412D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D+01 1.72D+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 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-03 1.44D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-05 9.61D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-10 3.15D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-12 1.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-15 9.46D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.16 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 0.000031859 0.000010688 -0.000000435 2 6 -0.000010515 0.000010189 -0.000001981 3 6 -0.000034489 0.000010978 0.000014051 4 6 0.000009549 -0.000029333 -0.000018121 5 6 0.000011342 0.000002869 0.000017798 6 6 -0.000019512 -0.000015574 0.000006365 7 1 0.000007579 0.000004395 -0.000001415 8 1 0.000000459 0.000003495 -0.000003412 9 1 0.000006601 0.000004970 0.000002295 10 1 -0.000006131 -0.000004813 -0.000001708 11 1 -0.000003255 0.000000610 0.000006700 12 1 0.000005207 -0.000003450 0.000003812 13 1 -0.000003796 0.000000846 -0.000006643 14 1 0.000000433 0.000002792 0.000000555 15 1 0.000003681 -0.000003671 -0.000008361 16 1 0.000000988 0.000005007 -0.000009503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034489 RMS 0.000011071 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000002( 1) 3 C 2 -0.000029( 2) 1 -0.000136( 16) 4 C 3 0.000038( 3) 2 -0.000035( 17) 1 -0.000131( 30) 0 5 C 4 -0.000007( 4) 3 0.000010( 18) 2 -0.000215( 31) 0 6 C 5 -0.000013( 5) 4 0.000103( 19) 3 -0.000033( 32) 0 7 H 1 -0.000006( 6) 2 0.000010( 20) 3 0.000007( 33) 0 8 H 2 -0.000003( 7) 1 -0.000005( 21) 6 -0.000006( 34) 0 9 H 5 -0.000007( 8) 4 -0.000011( 22) 3 0.000000( 35) 0 10 H 6 -0.000006( 9) 5 0.000008( 23) 4 0.000006( 36) 0 11 H 6 -0.000002( 10) 5 -0.000010( 24) 4 0.000010( 37) 0 12 H 1 0.000000( 11) 2 -0.000009( 25) 3 0.000010( 38) 0 13 H 3 -0.000007( 12) 2 -0.000008( 26) 1 -0.000001( 39) 0 14 H 3 0.000002( 13) 2 0.000000( 27) 1 0.000004( 40) 0 15 H 4 0.000004( 14) 3 0.000013( 28) 2 -0.000012( 41) 0 16 H 4 -0.000011( 15) 3 0.000000( 29) 2 -0.000005( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000214636 RMS 0.000048493 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000051 Magnitude of corrector gradient = 0.0000774311 Magnitude of analytic gradient = 0.0000766998 Magnitude of difference = 0.0000098299 Angle between gradients (degrees)= 7.2929 Pt 46 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23581 NET REACTION COORDINATE UP TO THIS POINT = 13.32158 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 3 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000847 Calculation of FORWARD path complete. Begining calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896778 1.047855 -0.877546 2 6 0 -0.891547 1.030168 0.489814 3 6 0 0.298611 1.012482 1.218492 4 6 0 1.169242 -0.833574 0.732830 5 6 0 0.261903 -1.415567 -0.153613 6 6 0 0.008694 -0.872077 -1.382643 7 1 0 -1.821566 0.965189 -1.416536 8 1 0 -1.779120 0.681731 0.989195 9 1 0 -0.478497 -2.076066 0.263671 10 1 0 0.792156 -0.354682 -1.904653 11 1 0 -0.761510 -1.282516 -2.007865 12 1 0 -0.105596 1.548882 -1.403861 13 1 0 0.251224 0.965143 2.291077 14 1 0 1.132833 1.575456 0.838427 15 1 0 2.054256 -0.378298 0.324431 16 1 0 1.309669 -1.279147 1.700647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367484 0.000000 3 C 2.413209 1.395621 0.000000 4 C 3.225139 2.789165 2.098044 0.000000 5 C 2.816925 2.779580 2.789165 1.395621 0.000000 6 C 2.182004 2.816925 3.225139 2.413209 1.367484 7 H 1.073582 2.122105 3.382419 4.098811 3.406438 8 H 2.096973 1.076372 2.116350 3.324862 3.141726 9 H 3.352047 3.141726 3.324862 2.116350 1.076372 10 H 2.423748 3.238230 3.444816 2.707000 2.114897 11 H 2.593559 3.406438 4.098811 3.382419 2.122105 12 H 1.074246 2.114897 2.707000 3.444816 3.238230 13 H 3.371190 2.134175 1.074674 2.550740 3.412390 14 H 2.709657 2.125319 1.075786 2.411618 3.269385 15 H 3.491025 3.269385 2.411618 1.075786 2.125319 16 H 4.114659 3.412390 2.550740 1.074674 2.134175 6 7 8 9 10 6 C 0.000000 7 H 2.593559 0.000000 8 H 3.352047 2.422745 0.000000 9 H 2.096973 3.725072 3.134238 0.000000 10 H 1.074246 2.968478 4.007489 3.046203 0.000000 11 H 1.073582 2.554519 3.725072 2.422745 1.812570 12 H 2.423748 1.812570 3.046203 4.007489 2.163402 13 H 4.114659 4.247688 2.428480 3.727173 4.431557 14 H 3.491025 3.766398 3.049745 4.032411 3.371347 15 H 2.709657 4.456222 4.032411 3.049745 2.561693 16 H 3.371190 4.955654 3.727173 2.428480 3.757744 11 12 13 14 15 11 H 0.000000 12 H 2.968478 0.000000 13 H 4.955654 3.757744 0.000000 14 H 4.456222 2.561693 1.805522 0.000000 15 H 3.766398 3.371347 2.987215 2.220442 0.000000 16 H 4.247688 4.431557 2.550637 2.987215 1.805522 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5348257 3.7581103 2.3798837 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8269626106 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=4687208. SCF Done: E(RHF) = -231.603909981 A.U. after 14 cycles Convg = 0.3117D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D+01 3.49D+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= 7.34D-01 1.81D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-03 1.51D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-07 9.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.82D-10 4.66D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-12 2.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.59D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 62.50 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 -0.004440876 0.010438324 0.003838597 2 6 -0.002173829 -0.000369322 -0.002853498 3 6 0.007668206 -0.010369384 -0.001717692 4 6 -0.002875144 0.011986378 0.004163686 5 6 -0.002243064 -0.000222516 -0.002814877 6 6 0.005448777 -0.010531359 -0.001678131 7 1 -0.000023659 0.000102128 0.000085508 8 1 -0.000108120 0.000095775 -0.000097376 9 1 -0.000019650 -0.000091815 -0.000146727 10 1 -0.000681352 0.000243484 0.000551187 11 1 0.000075498 -0.000108120 0.000030197 12 1 -0.000162990 -0.000855632 0.000262029 13 1 0.000075809 0.000031939 -0.000186887 14 1 -0.000576539 0.000379112 0.000525398 15 1 -0.000000186 -0.000842968 0.000203891 16 1 0.000037120 0.000113975 -0.000165305 ------------------------------------------------------------------- Cartesian Forces: Max 0.011986378 RMS 0.003693265 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.004186( 1) 3 C 2 0.005185( 2) 1 0.011588( 16) 4 C 3 -0.000622( 3) 2 0.044519( 17) 1 -0.021762( 30) 0 5 C 4 0.005276( 4) 3 0.045383( 18) 2 -0.000521( 31) 0 6 C 5 -0.004186( 5) 4 0.012169( 19) 3 0.020377( 32) 0 7 H 1 -0.000028( 6) 2 -0.000167( 20) 3 0.000183( 33) 0 8 H 2 0.000013( 7) 1 -0.000237( 21) 6 -0.000232( 34) 0 9 H 5 0.000013( 8) 4 0.000314( 22) 3 -0.000144( 35) 0 10 H 6 -0.000668( 9) 5 0.000139( 23) 4 -0.001092( 36) 0 11 H 6 -0.000028( 10) 5 -0.000167( 24) 4 -0.000183( 37) 0 12 H 1 -0.000668( 11) 2 0.000139( 25) 3 0.001092( 38) 0 13 H 3 -0.000191( 12) 2 0.000142( 26) 1 -0.000032( 39) 0 14 H 3 -0.000458( 13) 2 0.000014( 27) 1 0.001310( 40) 0 15 H 4 -0.000458( 14) 3 0.001433( 28) 2 0.000429( 41) 0 16 H 4 -0.000191( 15) 3 -0.000021( 29) 2 -0.000142( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.045382835 RMS 0.011245360 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29089 NET REACTION COORDINATE UP TO THIS POINT = 0.29089 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.904893 1.065127 -0.870244 2 6 0 -0.894912 1.029592 0.484638 3 6 0 0.310936 0.994125 1.215657 4 6 0 1.163372 -0.813352 0.740144 5 6 0 0.258282 -1.415600 -0.158645 6 6 0 0.017390 -0.890450 -1.384719 7 1 0 -1.823875 0.967164 -1.415853 8 1 0 -1.781314 0.683351 0.987426 9 1 0 -0.479092 -2.077836 0.261010 10 1 0 0.785962 -0.344441 -1.897846 11 1 0 -0.761450 -1.285564 -2.008503 12 1 0 -0.100870 1.535970 -1.403145 13 1 0 0.252915 0.965063 2.289170 14 1 0 1.128884 1.587623 0.844673 15 1 0 2.061752 -0.390398 0.324293 16 1 0 1.310353 -1.277092 1.699302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355385 0.000000 3 C 2.415422 1.410572 0.000000 4 C 3.224865 2.774573 2.054199 0.000000 5 C 2.830786 2.778962 2.774573 1.410572 0.000000 6 C 2.222514 2.830786 3.224865 2.415422 1.355385 7 H 1.073225 2.116302 3.388655 4.091723 3.404924 8 H 2.089211 1.076284 2.127482 3.312467 3.143091 9 H 3.367381 3.143091 3.312467 2.127482 1.076284 10 H 2.429370 3.223280 3.422179 2.705791 2.109656 11 H 2.615713 3.404924 4.091723 3.388655 2.116302 12 H 1.073373 2.109656 2.705791 3.422179 3.223280 13 H 3.366367 2.139627 1.075472 2.528077 3.414585 14 H 2.711124 2.129970 1.076526 2.403496 3.283892 15 H 3.513753 3.283892 2.403496 1.076526 2.129970 16 H 4.122604 3.414585 2.528077 1.075472 2.139627 6 7 8 9 10 6 C 0.000000 7 H 2.615713 0.000000 8 H 3.367381 2.420353 0.000000 9 H 2.089211 3.727242 3.138090 0.000000 10 H 1.073373 2.960384 3.996505 3.043958 0.000000 11 H 1.073225 2.560227 3.727242 2.420353 1.814509 12 H 2.429370 1.814509 3.043958 3.996505 2.137088 13 H 4.122604 4.247382 2.431458 3.729411 4.419281 14 H 3.513753 3.770110 3.050794 4.044977 3.372221 15 H 2.711124 4.468689 4.044977 3.050794 2.562743 16 H 3.366367 4.956233 3.729411 2.431458 3.752904 11 12 13 14 15 11 H 0.000000 12 H 2.960384 0.000000 13 H 4.956233 3.752904 0.000000 14 H 4.468689 2.562743 1.800410 0.000000 15 H 3.770110 3.372221 2.994981 2.248023 0.000000 16 H 4.247382 4.419281 2.548211 2.994981 1.800410 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5317880 3.7584663 2.3792766 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8120988691 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=4687208. SCF Done: E(RHF) = -231.607030617 A.U. after 10 cycles Convg = 0.9446D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D+01 3.32D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-01 1.81D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-07 1.00D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-09 4.96D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-12 2.67D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.61D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 61.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008499484 0.018603573 0.006800907 2 6 -0.003382125 -0.000851964 -0.004673739 3 6 0.013493736 -0.019692118 -0.003235164 4 6 -0.006155543 0.021971542 0.007725755 5 6 -0.003737376 -0.000098702 -0.004475569 6 6 0.009319872 -0.019179982 -0.003139229 7 1 -0.000206346 0.000322967 0.000133262 8 1 -0.000198897 0.000201310 -0.000144538 9 1 -0.000011154 -0.000196771 -0.000249267 10 1 -0.000739103 0.000673621 0.000754096 11 1 0.000126173 -0.000382096 -0.000052227 12 1 0.000152244 -0.001216362 0.000256878 13 1 0.000158545 -0.000106107 -0.000292831 14 1 -0.000607867 0.000809577 0.000647709 15 1 0.000317127 -0.001151748 0.000131722 16 1 -0.000029802 0.000293260 -0.000187765 ------------------------------------------------------------------- Cartesian Forces: Max 0.021971542 RMS 0.006715413 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.007191( 1) 3 C 2 0.008987( 2) 1 0.021461( 16) 4 C 3 -0.002192( 3) 2 0.081582( 17) 1 -0.039834( 30) 0 5 C 4 0.009170( 4) 3 0.082868( 18) 2 -0.000902( 31) 0 6 C 5 -0.007191( 5) 4 0.022527( 19) 3 0.037364( 32) 0 7 H 1 0.000093( 6) 2 -0.000419( 20) 3 0.000594( 33) 0 8 H 2 0.000033( 7) 1 -0.000366( 21) 6 -0.000469( 34) 0 9 H 5 0.000033( 8) 4 0.000528( 22) 3 -0.000326( 35) 0 10 H 6 -0.000616( 9) 5 0.000093( 23) 4 -0.001938( 36) 0 11 H 6 0.000093( 10) 5 -0.000419( 24) 4 -0.000594( 37) 0 12 H 1 -0.000616( 11) 2 0.000093( 25) 3 0.001938( 38) 0 13 H 3 -0.000291( 12) 2 0.000292( 26) 1 0.000228( 39) 0 14 H 3 -0.000314( 13) 2 -0.000060( 27) 1 0.002063( 40) 0 15 H 4 -0.000314( 14) 3 0.002279( 28) 2 0.000596( 41) 0 16 H 4 -0.000291( 15) 3 -0.000354( 29) 2 -0.000166( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.082867815 RMS 0.020568108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29079 NET REACTION COORDINATE UP TO THIS POINT = 0.58168 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912999 1.082374 -0.863745 2 6 0 -0.897948 1.028694 0.480269 3 6 0 0.323423 0.975230 1.212561 4 6 0 1.157166 -0.792608 0.747477 5 6 0 0.254796 -1.415545 -0.162764 6 6 0 0.025919 -0.908476 -1.387500 7 1 0 -1.827065 0.971791 -1.414709 8 1 0 -1.783643 0.685783 0.986293 9 1 0 -0.479061 -2.080410 0.258560 10 1 0 0.780211 -0.335649 -1.891317 11 1 0 -0.759944 -1.290897 -2.009979 12 1 0 -0.096966 1.524289 -1.402002 13 1 0 0.255080 0.963147 2.286684 14 1 0 1.124897 1.597805 0.850495 15 1 0 2.067692 -0.401265 0.324577 16 1 0 1.309895 -1.273447 1.698279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345170 0.000000 3 C 2.418940 1.425082 0.000000 4 C 3.224466 2.758991 2.009150 0.000000 5 C 2.845122 2.777879 2.758991 1.425082 0.000000 6 C 2.262603 2.845122 3.224466 2.418940 1.345170 7 H 1.072990 2.111265 3.395168 4.085803 3.406007 8 H 2.082774 1.076152 2.138857 3.300157 3.145019 9 H 3.383944 3.145019 3.300157 2.138857 1.076152 10 H 2.435910 3.209684 3.400164 2.704466 2.104788 11 H 2.640018 3.406007 4.085803 3.395168 2.111265 12 H 1.072809 2.104788 2.704466 3.400164 3.209684 13 H 3.362117 2.144039 1.076363 2.503118 3.414377 14 H 2.712436 2.133742 1.077521 2.392849 3.296065 15 H 3.535225 3.296065 2.392849 1.077521 2.133742 16 H 4.129785 3.414377 2.503118 1.076363 2.144039 6 7 8 9 10 6 C 0.000000 7 H 2.640018 0.000000 8 H 3.383944 2.418366 0.000000 9 H 2.082774 3.732676 3.143781 0.000000 10 H 1.072809 2.955410 3.987144 3.041698 0.000000 11 H 1.072990 2.571546 3.732676 2.418366 1.816221 12 H 2.435910 1.816221 3.041698 3.987144 2.113820 13 H 4.129785 4.246848 2.433997 3.730347 4.406623 14 H 3.535225 3.773211 3.051202 4.056147 3.372622 15 H 2.712436 4.481019 4.056147 3.051202 2.563610 16 H 3.362117 4.957046 3.730347 2.433997 3.747696 11 12 13 14 15 11 H 0.000000 12 H 2.955410 0.000000 13 H 4.957046 3.747696 0.000000 14 H 4.481019 2.563610 1.794997 0.000000 15 H 3.773211 3.372622 2.999508 2.271945 0.000000 16 H 4.246848 4.406623 2.541891 2.999508 1.794997 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5274567 3.7588646 2.3783680 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7932610533 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=4687208. SCF Done: E(RHF) = -231.611656293 A.U. after 11 cycles Convg = 0.3618D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D+01 3.08D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.28D-05 1.26D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-07 8.13D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-09 5.52D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-12 2.72D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.71D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 60.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011094377 0.024145211 0.007989068 2 6 -0.003883147 -0.001579877 -0.005041822 3 6 0.017598603 -0.026517144 -0.004660122 4 6 -0.008722241 0.029292675 0.010022384 5 6 -0.004668128 0.000084570 -0.004603938 6 6 0.011893797 -0.024598129 -0.004834381 7 1 -0.000409545 0.000768303 0.000191261 8 1 -0.000275243 0.000347258 -0.000095758 9 1 0.000054745 -0.000352437 -0.000279834 10 1 -0.000818227 0.000739060 0.000841385 11 1 0.000329312 -0.000798346 -0.000220894 12 1 0.000164929 -0.001345590 0.000292953 13 1 0.000296560 -0.000371353 -0.000405766 14 1 -0.000655122 0.000858123 0.000758082 15 1 0.000342803 -0.001257842 0.000201412 16 1 -0.000154717 0.000585520 -0.000154031 ------------------------------------------------------------------- Cartesian Forces: Max 0.029292675 RMS 0.008785730 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.008473( 1) 3 C 2 0.011284( 2) 1 0.028774( 16) 4 C 3 -0.004199( 3) 2 0.108506( 17) 1 -0.053234( 30) 0 5 C 4 0.011584( 4) 3 0.109770( 18) 2 -0.001330( 31) 0 6 C 5 -0.008473( 5) 4 0.030216( 19) 3 0.050071( 32) 0 7 H 1 0.000214( 6) 2 -0.000694( 20) 3 0.001402( 33) 0 8 H 2 0.000071( 7) 1 -0.000294( 21) 6 -0.000765( 34) 0 9 H 5 0.000071( 8) 4 0.000577( 22) 3 -0.000625( 35) 0 10 H 6 -0.000688( 9) 5 0.000091( 23) 4 -0.002140( 36) 0 11 H 6 0.000214( 10) 5 -0.000694( 24) 4 -0.001402( 37) 0 12 H 1 -0.000688( 11) 2 0.000091( 25) 3 0.002140( 38) 0 13 H 3 -0.000393( 12) 2 0.000545( 26) 1 0.000715( 39) 0 14 H 3 -0.000367( 13) 2 0.000041( 27) 1 0.002254( 40) 0 15 H 4 -0.000367( 14) 3 0.002460( 28) 2 0.000753( 41) 0 16 H 4 -0.000393( 15) 3 -0.000968( 29) 2 -0.000185( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.109770222 RMS 0.027325279 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29079 NET REACTION COORDINATE UP TO THIS POINT = 0.87247 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921053 1.099599 -0.858050 2 6 0 -0.900556 1.027426 0.476819 3 6 0 0.335921 0.955829 1.209093 4 6 0 1.150525 -0.771429 0.754684 5 6 0 0.251497 -1.415349 -0.165829 6 6 0 0.034312 -0.926124 -1.390979 7 1 0 -1.831341 0.979877 -1.413073 8 1 0 -1.786000 0.689017 0.986004 9 1 0 -0.478300 -2.083786 0.256532 10 1 0 0.774977 -0.328903 -1.885595 11 1 0 -0.756528 -1.299121 -2.012634 12 1 0 -0.094372 1.514436 -1.400648 13 1 0 0.258044 0.958931 2.283572 14 1 0 1.121193 1.605360 0.855946 15 1 0 2.071828 -0.410335 0.325655 16 1 0 1.308162 -1.267703 1.697787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336976 0.000000 3 C 2.423578 1.438828 0.000000 4 C 3.223832 2.742266 1.963030 0.000000 5 C 2.859896 2.776216 2.742266 1.438828 0.000000 6 C 2.302236 2.859896 3.223832 2.423578 1.336976 7 H 1.072850 2.107205 3.401963 4.081392 3.410417 8 H 2.077798 1.076011 2.150233 3.287794 3.147454 9 H 3.401803 3.147454 3.287794 2.150233 1.076011 10 H 2.443969 3.198131 3.379408 2.703320 2.100475 11 H 2.667206 3.410417 4.081392 3.401963 2.107205 12 H 1.072335 2.100475 2.703320 3.379408 3.198131 13 H 3.358548 2.147417 1.077302 2.475514 3.411277 14 H 2.713732 2.136636 1.078543 2.379126 3.305310 15 H 3.555052 3.305310 2.379126 1.078543 2.136636 16 H 4.135918 3.411277 2.475514 1.077302 2.147417 6 7 8 9 10 6 C 0.000000 7 H 2.667206 0.000000 8 H 3.401803 2.417070 0.000000 9 H 2.077798 3.742237 3.151293 0.000000 10 H 1.072335 2.954501 3.980056 3.039577 0.000000 11 H 1.072850 2.590083 3.742237 2.417070 1.817407 12 H 2.443969 1.817407 3.039577 3.980056 2.094956 13 H 4.135918 4.246310 2.436114 3.729507 4.394052 14 H 3.555052 3.775861 3.050962 4.065399 3.373023 15 H 2.713732 4.493394 4.065399 3.050962 2.564777 16 H 3.358548 4.958381 3.729507 2.436114 3.742494 11 12 13 14 15 11 H 0.000000 12 H 2.954501 0.000000 13 H 4.958381 3.742494 0.000000 14 H 4.493394 2.564777 1.789138 0.000000 15 H 3.775861 3.373023 2.999691 2.290839 0.000000 16 H 4.246310 4.394052 2.530572 2.999691 1.789138 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5221851 3.7593010 2.3772421 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7756002795 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=4687208. SCF Done: E(RHF) = -231.617224382 A.U. after 11 cycles Convg = 0.3460D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D+01 2.81D+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= 8.02D-01 1.71D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-03 2.02D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-07 8.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-09 5.79D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-12 3.11D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 2.04D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 59.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012492380 0.027217135 0.008020659 2 6 -0.003664896 -0.002360162 -0.004409026 3 6 0.019700405 -0.030686864 -0.005847601 4 6 -0.010617441 0.033598062 0.011064545 5 6 -0.004973286 0.000414103 -0.003679170 6 6 0.013226657 -0.027316633 -0.006326142 7 1 -0.000639498 0.001354805 0.000271598 8 1 -0.000302028 0.000487615 0.000016276 9 1 0.000161207 -0.000494611 -0.000242129 10 1 -0.000788646 0.000604843 0.000781529 11 1 0.000622292 -0.001320652 -0.000432265 12 1 0.000074808 -0.001225996 0.000299869 13 1 0.000450828 -0.000745197 -0.000515101 14 1 -0.000620687 0.000643855 0.000765101 15 1 0.000210254 -0.001118044 0.000301579 16 1 -0.000347590 0.000947741 -0.000069721 ------------------------------------------------------------------- Cartesian Forces: Max 0.033598062 RMS 0.009937814 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.008592( 1) 3 C 2 0.012080( 2) 1 0.033707( 16) 4 C 3 -0.006040( 3) 2 0.125990( 17) 1 -0.062057( 30) 0 5 C 4 0.012479( 4) 3 0.126795( 18) 2 -0.001669( 31) 0 6 C 5 -0.008592( 5) 4 0.035303( 19) 3 0.058582( 32) 0 7 H 1 0.000338( 6) 2 -0.001025( 20) 3 0.002463( 33) 0 8 H 2 0.000099( 7) 1 -0.000068( 21) 6 -0.001018( 34) 0 9 H 5 0.000099( 8) 4 0.000465( 22) 3 -0.000933( 35) 0 10 H 6 -0.000698( 9) 5 0.000085( 23) 4 -0.001874( 36) 0 11 H 6 0.000338( 10) 5 -0.001025( 24) 4 -0.002463( 37) 0 12 H 1 -0.000698( 11) 2 0.000085( 25) 3 0.001874( 38) 0 13 H 3 -0.000484( 12) 2 0.000823( 26) 1 0.001394( 39) 0 14 H 3 -0.000448( 13) 2 0.000209( 27) 1 0.001927( 40) 0 15 H 4 -0.000448( 14) 3 0.002055( 28) 2 0.000811( 41) 0 16 H 4 -0.000484( 15) 3 -0.001797( 29) 2 -0.000144( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.126794859 RMS 0.031677131 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29078 NET REACTION COORDINATE UP TO THIS POINT = 1.16326 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.929045 1.116804 -0.853038 2 6 0 -0.902656 1.025784 0.474246 3 6 0 0.348226 0.936097 1.205230 4 6 0 1.143440 -0.750048 0.761637 5 6 0 0.248427 -1.414933 -0.167861 6 6 0 0.042599 -0.943438 -1.395048 7 1 0 -1.836895 0.991934 -1.410804 8 1 0 -1.788195 0.692964 0.986666 9 1 0 -0.476729 -2.087823 0.255093 10 1 0 0.770406 -0.324332 -1.880973 11 1 0 -0.750929 -1.310713 -2.016587 12 1 0 -0.093143 1.506708 -1.399261 13 1 0 0.261880 0.952139 2.279866 14 1 0 1.118045 1.610000 0.860846 15 1 0 2.074094 -0.417174 0.327535 16 1 0 1.305004 -1.259666 1.697982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330662 0.000000 3 C 2.429103 1.451580 0.000000 4 C 3.222965 2.724460 1.916306 0.000000 5 C 2.874996 2.773877 2.724460 1.451580 0.000000 6 C 2.341466 2.874996 3.222965 2.429103 1.330662 7 H 1.072795 2.104130 3.409033 4.078774 3.418550 8 H 2.074196 1.075882 2.161290 3.275272 3.150237 9 H 3.420845 3.150237 3.275272 2.161290 1.075882 10 H 2.453907 3.188888 3.360293 2.702550 2.096814 11 H 2.697853 3.418550 4.078774 3.409033 2.104130 12 H 1.071969 2.096814 2.702550 3.360293 3.188888 13 H 3.355667 2.149845 1.078219 2.445323 3.405081 14 H 2.714998 2.138691 1.079521 2.362269 3.311297 15 H 3.572910 3.311297 2.362269 1.079521 2.138691 16 H 4.140807 3.405081 2.445323 1.078219 2.149845 6 7 8 9 10 6 C 0.000000 7 H 2.697853 0.000000 8 H 3.420845 2.416530 0.000000 9 H 2.074196 3.756351 3.160367 0.000000 10 H 1.071969 2.958316 3.975510 3.037767 0.000000 11 H 1.072795 2.616960 3.756351 2.416530 1.818185 12 H 2.453907 1.818185 3.037767 3.975510 2.080979 13 H 4.140807 4.245879 2.437692 3.726475 4.381844 14 H 3.572910 3.778104 3.050084 4.072362 3.373435 15 H 2.714998 4.505912 4.072362 3.050084 2.566268 16 H 3.355667 4.960422 3.726475 2.437692 3.737588 11 12 13 14 15 11 H 0.000000 12 H 2.958316 0.000000 13 H 4.960422 3.737588 0.000000 14 H 4.505912 2.566268 1.783092 0.000000 15 H 3.778104 3.373435 2.995118 2.303884 0.000000 16 H 4.245879 4.381844 2.513718 2.995118 1.783092 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5165478 3.7595089 2.3759369 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7645473292 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=4687208. SCF Done: E(RHF) = -231.623258497 A.U. after 11 cycles Convg = 0.2991D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D+01 2.59D+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= 7.94D-01 1.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.82D-03 2.11D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-07 7.13D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-09 5.70D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-12 3.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-14 1.96D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 58.28 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 -0.012978379 0.028417399 0.007525895 2 6 -0.002968814 -0.003064339 -0.003354523 3 6 0.020066506 -0.032452232 -0.006733926 4 6 -0.011836891 0.035194642 0.011062685 5 6 -0.004828583 0.000879051 -0.002317092 6 6 0.013689494 -0.028128249 -0.007350193 7 1 -0.000864778 0.001984566 0.000373909 8 1 -0.000277984 0.000598939 0.000155699 9 1 0.000285051 -0.000594901 -0.000158377 10 1 -0.000692666 0.000359129 0.000621950 11 1 0.000954147 -0.001872221 -0.000640738 12 1 -0.000072362 -0.000956143 0.000275927 13 1 0.000590314 -0.001133129 -0.000598736 14 1 -0.000517503 0.000292608 0.000695100 15 1 0.000007950 -0.000821545 0.000401987 16 1 -0.000555504 0.001296424 0.000040433 ------------------------------------------------------------------- Cartesian Forces: Max 0.035194642 RMS 0.010352838 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.008176( 1) 3 C 2 0.011756( 2) 1 0.036690( 16) 4 C 3 -0.007174( 3) 2 0.135884( 17) 1 -0.067091( 30) 0 5 C 4 0.012221( 4) 3 0.135993( 18) 2 -0.001888( 31) 0 6 C 5 -0.008176( 5) 4 0.038233( 19) 3 0.063626( 32) 0 7 H 1 0.000445( 6) 2 -0.001387( 20) 3 0.003598( 33) 0 8 H 2 0.000108( 7) 1 0.000243( 21) 6 -0.001190( 34) 0 9 H 5 0.000108( 8) 4 0.000241( 22) 3 -0.001190( 35) 0 10 H 6 -0.000659( 9) 5 0.000097( 23) 4 -0.001330( 36) 0 11 H 6 0.000445( 10) 5 -0.001387( 24) 4 -0.003598( 37) 0 12 H 1 -0.000659( 11) 2 0.000097( 25) 3 0.001330( 38) 0 13 H 3 -0.000549( 12) 2 0.001072( 26) 1 0.002095( 39) 0 14 H 3 -0.000515( 13) 2 0.000402( 27) 1 0.001297( 40) 0 15 H 4 -0.000515( 14) 3 0.001311( 28) 2 0.000797( 41) 0 16 H 4 -0.000549( 15) 3 -0.002637( 29) 2 -0.000067( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.135993276 RMS 0.034103395 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29078 NET REACTION COORDINATE UP TO THIS POINT = 1.45403 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.936978 1.134035 -0.848520 2 6 0 -0.904208 1.023782 0.472427 3 6 0 0.360130 0.916278 1.200991 4 6 0 1.135957 -0.728759 0.768213 5 6 0 0.245598 -1.414228 -0.168968 6 6 0 0.050850 -0.960521 -1.399558 7 1 0 -1.843840 1.008259 -1.407712 8 1 0 -1.790048 0.697528 0.988313 9 1 0 -0.474294 -2.092351 0.254349 10 1 0 0.766547 -0.321953 -1.877650 11 1 0 -0.742965 -1.325997 -2.021811 12 1 0 -0.093297 1.501232 -1.398004 13 1 0 0.266511 0.942859 2.275653 14 1 0 1.115637 1.611722 0.865081 15 1 0 2.074587 -0.421602 0.330152 16 1 0 1.300454 -1.249479 1.698890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325944 0.000000 3 C 2.435242 1.463186 0.000000 4 C 3.221938 2.705765 1.869587 0.000000 5 C 2.890315 2.770800 2.705765 1.463186 0.000000 6 C 2.380465 2.890315 3.221938 2.435242 1.325944 7 H 1.072807 2.101921 3.416325 4.078121 3.430551 8 H 2.071768 1.075775 2.171716 3.262552 3.153199 9 H 3.440924 3.153199 3.262552 2.171716 1.075775 10 H 2.465970 3.182026 3.343116 2.702322 2.093812 11 H 2.732400 3.430551 4.078121 3.416325 2.101921 12 H 1.071711 2.093812 2.702322 3.343116 3.182026 13 H 3.353414 2.151455 1.079059 2.413011 3.395948 14 H 2.716218 2.140006 1.080402 2.342573 3.314000 15 H 3.588704 3.314000 2.342573 1.080402 2.140006 16 H 4.144459 3.395948 2.413011 1.079059 2.151455 6 7 8 9 10 6 C 0.000000 7 H 2.732400 0.000000 8 H 3.440924 2.416689 0.000000 9 H 2.071768 3.775167 3.170700 0.000000 10 H 1.071711 2.967226 3.973571 3.036349 0.000000 11 H 1.072807 2.652885 3.775167 2.416689 1.818657 12 H 2.465970 1.818657 3.036349 3.973571 2.072051 13 H 4.144459 4.245590 2.438619 3.721151 4.370322 14 H 3.588704 3.779982 3.048597 4.076890 3.373950 15 H 2.716218 4.518710 4.076890 3.048597 2.568129 16 H 3.353414 4.963360 3.721151 2.438619 3.733229 11 12 13 14 15 11 H 0.000000 12 H 2.967226 0.000000 13 H 4.963360 3.733229 0.000000 14 H 4.518710 2.568129 1.777106 0.000000 15 H 3.779982 3.373950 2.985945 2.310874 0.000000 16 H 4.245590 4.370322 2.491594 2.985945 1.777106 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5112120 3.7589921 2.3744110 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7649218060 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=4687208. SCF Done: E(RHF) = -231.629401461 A.U. after 11 cycles Convg = 0.2415D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D+01 2.54D+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= 7.80D-01 1.56D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-05 1.16D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 6.85D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.55D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-12 2.95D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.84D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 57.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012843575 0.028352476 0.006932834 2 6 -0.002060172 -0.003604067 -0.002291961 3 6 0.019096480 -0.032180581 -0.007259166 4 6 -0.012375367 0.034551249 0.010296714 5 6 -0.004422887 0.001405753 -0.000973972 6 6 0.013616522 -0.027752611 -0.007827350 7 1 -0.001057609 0.002571221 0.000497433 8 1 -0.000215483 0.000672495 0.000291567 9 1 0.000405845 -0.000644947 -0.000055027 10 1 -0.000569533 0.000079250 0.000412312 11 1 0.001279871 -0.002385094 -0.000806479 12 1 -0.000236297 -0.000627333 0.000226424 13 1 0.000682985 -0.001442247 -0.000646079 14 1 -0.000379944 -0.000074193 0.000583058 15 1 -0.000191254 -0.000474285 0.000477802 16 1 -0.000729582 0.001552913 0.000141891 ------------------------------------------------------------------- Cartesian Forces: Max 0.034551249 RMS 0.010216097 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.007657( 1) 3 C 2 0.010745( 2) 1 0.038163( 16) 4 C 3 -0.007197( 3) 2 0.140099( 17) 1 -0.069218( 30) 0 5 C 4 0.011243( 4) 3 0.139510( 18) 2 -0.001989( 31) 0 6 C 5 -0.007657( 5) 4 0.039506( 19) 3 0.066000( 32) 0 7 H 1 0.000515( 6) 2 -0.001757( 20) 3 0.004654( 33) 0 8 H 2 0.000095( 7) 1 0.000568( 21) 6 -0.001272( 34) 0 9 H 5 0.000095( 8) 4 -0.000031( 22) 3 -0.001368( 35) 0 10 H 6 -0.000591( 9) 5 0.000135( 23) 4 -0.000683( 36) 0 11 H 6 0.000515( 10) 5 -0.001757( 24) 4 -0.004654( 37) 0 12 H 1 -0.000591( 11) 2 0.000135( 25) 3 0.000683( 38) 0 13 H 3 -0.000581( 12) 2 0.001235( 26) 1 0.002649( 39) 0 14 H 3 -0.000548( 13) 2 0.000573( 27) 1 0.000591( 40) 0 15 H 4 -0.000548( 14) 3 0.000489( 28) 2 0.000737( 41) 0 16 H 4 -0.000581( 15) 3 -0.003289( 29) 2 0.000025( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.140098722 RMS 0.035101063 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29078 NET REACTION COORDINATE UP TO THIS POINT = 1.74481 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.944885 1.151409 -0.844277 2 6 0 -0.905215 1.021452 0.471211 3 6 0 0.371433 0.896670 1.196431 4 6 0 1.128172 -0.707893 0.774301 5 6 0 0.243003 -1.413190 -0.169298 6 6 0 0.059169 -0.977553 -1.404366 7 1 0 -1.852230 1.029024 -1.403556 8 1 0 -1.791422 0.702620 0.990921 9 1 0 -0.470976 -2.097209 0.254339 10 1 0 0.763373 -0.321704 -1.875739 11 1 0 -0.732504 -1.345206 -2.028171 12 1 0 -0.094829 1.497999 -1.397010 13 1 0 0.271710 0.931512 2.271046 14 1 0 1.114020 1.610815 0.868615 15 1 0 2.073543 -0.423725 0.333366 16 1 0 1.294691 -1.237583 1.700398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322486 0.000000 3 C 2.441736 1.473548 0.000000 4 C 3.220926 2.686478 1.823587 0.000000 5 C 2.905829 2.766973 2.686478 1.473548 0.000000 6 C 2.419567 2.905829 3.220926 2.441736 1.322486 7 H 1.072868 2.100392 3.423759 4.079551 3.446420 8 H 2.070263 1.075694 2.181245 3.249693 3.156208 9 H 3.461946 3.156208 3.249693 2.181245 1.075694 10 H 2.480348 3.177488 3.328105 2.702764 2.091427 11 H 2.771245 3.446420 4.079551 3.423759 2.100392 12 H 1.071556 2.091427 2.702764 3.328105 3.177488 13 H 3.351670 2.152359 1.079795 2.379375 3.384336 14 H 2.717378 2.140698 1.081158 2.320669 3.313690 15 H 3.602610 3.313690 2.320669 1.081158 2.140698 16 H 4.147090 3.384336 2.379375 1.079795 2.152359 6 7 8 9 10 6 C 0.000000 7 H 2.771245 0.000000 8 H 3.461946 2.417387 0.000000 9 H 2.070263 3.798660 3.182008 0.000000 10 H 1.071556 2.981410 3.974162 3.035337 0.000000 11 H 1.072868 2.698314 3.798660 2.417387 1.818911 12 H 2.480348 1.818911 3.035337 3.974162 2.068094 13 H 4.147090 4.245389 2.438775 3.713737 4.359830 14 H 3.602610 3.781519 3.046535 4.079092 3.374768 15 H 2.717378 4.532006 4.079092 3.046535 2.570428 16 H 3.351670 4.967410 3.713737 2.438775 3.729597 11 12 13 14 15 11 H 0.000000 12 H 2.981410 0.000000 13 H 4.967410 3.729597 0.000000 14 H 4.532006 2.570428 1.771370 0.000000 15 H 3.781519 3.374768 2.972857 2.312256 0.000000 16 H 4.245389 4.359830 2.465179 2.972857 1.771370 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5068204 3.7569658 2.3725001 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7779960554 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=4687208. SCF Done: E(RHF) = -231.635390987 A.U. after 11 cycles Convg = 0.1999D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D+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= 7.65D-01 1.48D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.12D-03 2.11D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-05 1.19D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-07 6.85D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-09 5.45D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-12 2.68D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.75D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 56.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012316389 0.027493174 0.006435821 2 6 -0.001147008 -0.003921051 -0.001414546 3 6 0.017156181 -0.030208716 -0.007383950 4 6 -0.012231409 0.032103729 0.009009274 5 6 -0.003887135 0.001889021 0.000113974 6 6 0.013239140 -0.026693899 -0.007819771 7 1 -0.001199301 0.003055200 0.000637971 8 1 -0.000132170 0.000707849 0.000403073 9 1 0.000507704 -0.000648918 0.000046134 10 1 -0.000445521 -0.000187641 0.000191952 11 1 0.001567411 -0.002811242 -0.000905379 12 1 -0.000392232 -0.000300634 0.000162226 13 1 0.000707301 -0.001610090 -0.000655064 14 1 -0.000244744 -0.000371696 0.000458032 15 1 -0.000343892 -0.000161465 0.000513340 16 1 -0.000837937 0.001666380 0.000206913 ------------------------------------------------------------------- Cartesian Forces: Max 0.032103729 RMS 0.009672047 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.007236( 1) 3 C 2 0.009403( 2) 1 0.038477( 16) 4 C 3 -0.005860( 3) 2 0.140204( 17) 1 -0.069194( 30) 0 5 C 4 0.009902( 4) 3 0.139097( 18) 2 -0.001991( 31) 0 6 C 5 -0.007236( 5) 4 0.039545( 19) 3 0.066385( 32) 0 7 H 1 0.000539( 6) 2 -0.002112( 20) 3 0.005523( 33) 0 8 H 2 0.000066( 7) 1 0.000854( 21) 6 -0.001277( 34) 0 9 H 5 0.000066( 8) 4 -0.000297( 22) 3 -0.001461( 35) 0 10 H 6 -0.000511( 9) 5 0.000195( 23) 4 -0.000047( 36) 0 11 H 6 0.000539( 10) 5 -0.002112( 24) 4 -0.005523( 37) 0 12 H 1 -0.000511( 11) 2 0.000195( 25) 3 0.000047( 38) 0 13 H 3 -0.000581( 12) 2 0.001272( 26) 1 0.002947( 39) 0 14 H 3 -0.000543( 13) 2 0.000682( 27) 1 -0.000024( 40) 0 15 H 4 -0.000543( 14) 3 -0.000216( 28) 2 0.000647( 41) 0 16 H 4 -0.000581( 15) 3 -0.003620( 29) 2 0.000120( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.140204212 RMS 0.035076409 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29078 NET REACTION COORDINATE UP TO THIS POINT = 2.03560 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952836 1.169133 -0.840087 2 6 0 -0.905712 1.018848 0.470456 3 6 0 0.381934 0.877633 1.191634 4 6 0 1.120232 -0.687831 0.779791 5 6 0 0.240631 -1.411817 -0.169006 6 6 0 0.067705 -0.994786 -1.409373 7 1 0 -1.862105 1.054375 -1.398037 8 1 0 -1.792231 0.708169 0.994431 9 1 0 -0.466780 -2.102273 0.255057 10 1 0 0.760827 -0.323527 -1.875307 11 1 0 -0.719404 -1.368568 -2.035467 12 1 0 -0.097746 1.496963 -1.396370 13 1 0 0.277135 0.918759 2.266168 14 1 0 1.113110 1.607780 0.871468 15 1 0 2.071278 -0.423887 0.336975 16 1 0 1.287998 -1.224640 1.702281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319973 0.000000 3 C 2.448361 1.482589 0.000000 4 C 3.220238 2.667000 1.779150 0.000000 5 C 2.921646 2.762452 2.667000 1.482589 0.000000 6 C 2.459296 2.921646 3.220238 2.448361 1.319973 7 H 1.072962 2.099337 3.431230 4.083203 3.466138 8 H 2.069427 1.075634 2.189658 3.236870 3.159185 9 H 3.483919 3.159185 3.236870 2.189658 1.075634 10 H 2.497270 3.175204 3.315490 2.703966 2.089603 11 H 2.814845 3.466138 4.083203 3.431230 2.099337 12 H 1.071495 2.089603 2.703966 3.315490 3.175204 13 H 3.350274 2.152609 1.080415 2.345477 3.370903 14 H 2.718449 2.140862 1.081776 2.297451 3.310856 15 H 3.615032 3.310856 2.297451 1.081776 2.140862 16 H 4.149111 3.370903 2.345477 1.080415 2.152609 6 7 8 9 10 6 C 0.000000 7 H 2.814845 0.000000 8 H 3.483919 2.418397 0.000000 9 H 2.069427 3.826758 3.194070 0.000000 10 H 1.071495 3.001028 3.977172 3.034700 0.000000 11 H 1.072962 2.753677 3.826758 2.418397 1.819023 12 H 2.497270 1.819023 3.034700 3.977172 2.068988 13 H 4.149111 4.245131 2.438020 3.704674 4.350752 14 H 3.615032 3.782699 3.043916 4.079278 3.376214 15 H 2.718449 4.546100 4.079278 3.043916 2.573236 16 H 3.350274 4.972828 3.704674 2.438020 3.726801 11 12 13 14 15 11 H 0.000000 12 H 3.001028 0.000000 13 H 4.972828 3.726801 0.000000 14 H 4.546100 2.573236 1.766010 0.000000 15 H 3.782699 3.376214 2.956930 2.308991 0.000000 16 H 4.245131 4.350752 2.435974 2.956930 1.766010 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5039312 3.7522929 2.3698827 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7991764355 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=4687208. SCF Done: E(RHF) = -231.641029711 A.U. after 11 cycles Convg = 0.1921D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D+01 2.49D+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= 7.49D-01 1.52D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-03 2.07D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.38D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-07 7.06D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-09 5.36D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-12 2.63D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.75D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011555341 0.026153534 0.006075941 2 6 -0.000374683 -0.003974799 -0.000767450 3 6 0.014542132 -0.026827178 -0.007093376 4 6 -0.011419928 0.028221890 0.007388990 5 6 -0.003295733 0.002218897 0.000861993 6 6 0.012690650 -0.025256837 -0.007449153 7 1 -0.001279224 0.003401258 0.000786929 8 1 -0.000045477 0.000707882 0.000478975 9 1 0.000579146 -0.000616547 0.000130542 10 1 -0.000332058 -0.000419915 -0.000013878 11 1 0.001796345 -0.003120075 -0.000928710 12 1 -0.000527011 -0.000006544 0.000094872 13 1 0.000657287 -0.001611735 -0.000627400 14 1 -0.000138469 -0.000554821 0.000337928 15 1 -0.000431023 0.000065500 0.000501123 16 1 -0.000866613 0.001619490 0.000222674 ------------------------------------------------------------------- Cartesian Forces: Max 0.028221890 RMS 0.008829812 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.006958( 1) 3 C 2 0.007984( 2) 1 0.037880( 16) 4 C 3 -0.003083( 3) 2 0.137360( 17) 1 -0.067588( 30) 0 5 C 4 0.008462( 4) 3 0.136008( 18) 2 -0.001906( 31) 0 6 C 5 -0.006958( 5) 4 0.038658( 19) 3 0.065285( 32) 0 7 H 1 0.000514( 6) 2 -0.002431( 20) 3 0.006142( 33) 0 8 H 2 0.000029( 7) 1 0.001067( 21) 6 -0.001220( 34) 0 9 H 5 0.000029( 8) 4 -0.000519( 22) 3 -0.001474( 35) 0 10 H 6 -0.000430( 9) 5 0.000261( 23) 4 0.000520( 36) 0 11 H 6 0.000514( 10) 5 -0.002431( 24) 4 -0.006142( 37) 0 12 H 1 -0.000430( 11) 2 0.000261( 25) 3 -0.000520( 38) 0 13 H 3 -0.000551( 12) 2 0.001173( 26) 1 0.002944( 39) 0 14 H 3 -0.000506( 13) 2 0.000704( 27) 1 -0.000452( 40) 0 15 H 4 -0.000506( 14) 3 -0.000691( 28) 2 0.000533( 41) 0 16 H 4 -0.000551( 15) 3 -0.003578( 29) 2 0.000209( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.137360339 RMS 0.034326977 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29077 NET REACTION COORDINATE UP TO THIS POINT = 2.32637 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.960935 1.187501 -0.835737 2 6 0 -0.905770 1.016051 0.470051 3 6 0 0.391403 0.859631 1.186724 4 6 0 1.112351 -0.669042 0.784559 5 6 0 0.238472 -1.410161 -0.168240 6 6 0 0.076644 -1.012545 -1.414528 7 1 0 -1.873505 1.084502 -1.390799 8 1 0 -1.792446 0.714118 0.998765 9 1 0 -0.461743 -2.107458 0.256462 10 1 0 0.758876 -0.327447 -1.876416 11 1 0 -0.703487 -1.396363 -2.043468 12 1 0 -0.102101 1.498140 -1.396139 13 1 0 0.282369 0.905431 2.261155 14 1 0 1.112713 1.603266 0.873678 15 1 0 2.068146 -0.422601 0.340710 16 1 0 1.280733 -1.211466 1.704239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318150 0.000000 3 C 2.454927 1.490217 0.000000 4 C 3.220345 2.647880 1.737338 0.000000 5 C 2.938022 2.757391 2.647880 1.490217 0.000000 6 C 2.500354 2.938022 3.220345 2.454927 1.318150 7 H 1.073073 2.098561 3.438604 4.089307 3.489762 8 H 2.069033 1.075591 2.196747 3.224416 3.162133 9 H 3.506970 3.162133 3.224416 2.196747 1.075591 10 H 2.517107 3.175207 3.305604 2.705997 2.088291 11 H 2.863782 3.489762 4.089307 3.438604 2.098561 12 H 1.071514 2.088291 2.705997 3.305604 3.175207 13 H 3.349046 2.152200 1.080920 2.312612 3.356464 14 H 2.719371 2.140563 1.082256 2.274055 3.306150 15 H 3.626540 3.306150 2.274055 1.082256 2.140563 16 H 4.151096 3.356464 2.312612 1.080920 2.152200 6 7 8 9 10 6 C 0.000000 7 H 2.863782 0.000000 8 H 3.506970 2.419457 0.000000 9 H 2.069033 3.859423 3.206724 0.000000 10 H 1.071514 3.026360 3.982558 3.034389 0.000000 11 H 1.073073 2.819505 3.859423 2.419457 1.819065 12 H 2.517107 1.819065 3.034389 3.982558 2.074781 13 H 4.151096 4.244600 2.436203 3.694590 4.343564 14 H 3.626540 3.783447 3.040753 4.077908 3.378738 15 H 2.719371 4.561370 4.077908 3.040753 2.576605 16 H 3.349046 4.979954 3.694590 2.436203 3.724906 11 12 13 14 15 11 H 0.000000 12 H 3.026360 0.000000 13 H 4.979954 3.724906 0.000000 14 H 4.561370 2.576605 1.761119 0.000000 15 H 3.783447 3.378738 2.939520 2.302399 0.000000 16 H 4.244600 4.343564 2.405855 2.939520 1.761119 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5030029 3.7434111 2.3660493 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8160074065 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=4687208. SCF Done: E(RHF) = -231.646170432 A.U. after 11 cycles Convg = 0.1996D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D+01 2.47D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-01 1.55D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.21D-05 1.18D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-07 7.14D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-09 5.40D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-12 2.79D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.82D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010663903 0.024520846 0.005820233 2 6 0.000157840 -0.003734633 -0.000325695 3 6 0.011513856 -0.022342612 -0.006406540 4 6 -0.009998383 0.023271206 0.005593591 5 6 -0.002686360 0.002296112 0.001260880 6 6 0.012033653 -0.023606278 -0.006841101 7 1 -0.001291735 0.003589860 0.000931521 8 1 0.000029611 0.000676315 0.000514770 9 1 0.000612198 -0.000558983 0.000189787 10 1 -0.000229536 -0.000612112 -0.000190835 11 1 0.001953652 -0.003291546 -0.000878846 12 1 -0.000634149 0.000245815 0.000034870 13 1 0.000543099 -0.001456371 -0.000566448 14 1 -0.000073256 -0.000611559 0.000230816 15 1 -0.000450282 0.000187873 0.000441131 16 1 -0.000816307 0.001426067 0.000191866 ------------------------------------------------------------------- Cartesian Forces: Max 0.024520846 RMS 0.007787622 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.006787( 1) 3 C 2 0.006670( 2) 1 0.036528( 16) 4 C 3 0.001009( 3) 2 0.132375( 17) 1 -0.064800( 30) 0 5 C 4 0.007107( 4) 3 0.131067( 18) 2 -0.001742( 31) 0 6 C 5 -0.006787( 5) 4 0.037042( 19) 3 0.063043( 32) 0 7 H 1 0.000442( 6) 2 -0.002685( 20) 3 0.006476( 33) 0 8 H 2 -0.000006( 7) 1 0.001186( 21) 6 -0.001117( 34) 0 9 H 5 -0.000006( 8) 4 -0.000671( 22) 3 -0.001415( 35) 0 10 H 6 -0.000353( 9) 5 0.000314( 23) 4 0.000998( 36) 0 11 H 6 0.000442( 10) 5 -0.002685( 24) 4 -0.006476( 37) 0 12 H 1 -0.000353( 11) 2 0.000314( 25) 3 -0.000998( 38) 0 13 H 3 -0.000496( 12) 2 0.000957( 26) 1 0.002657( 39) 0 14 H 3 -0.000444( 13) 2 0.000633( 27) 1 -0.000661( 40) 0 15 H 4 -0.000444( 14) 3 -0.000901( 28) 2 0.000399( 41) 0 16 H 4 -0.000496( 15) 3 -0.003190( 29) 2 0.000281( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.132374872 RMS 0.033058375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29073 NET REACTION COORDINATE UP TO THIS POINT = 2.61710 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969305 1.206854 -0.831028 2 6 0 -0.905512 1.013208 0.469918 3 6 0 0.399559 0.843286 1.181871 4 6 0 1.104830 -0.652145 0.788452 5 6 0 0.236540 -1.408359 -0.167150 6 6 0 0.086194 -1.031189 -1.419815 7 1 0 -1.886448 1.119573 -1.381457 8 1 0 -1.792101 0.720398 1.003817 9 1 0 -0.455961 -2.112708 0.258480 10 1 0 0.757572 -0.333628 -1.879156 11 1 0 -0.684566 -1.428856 -2.051900 12 1 0 -0.107997 1.501694 -1.396318 13 1 0 0.286951 0.892496 2.256183 14 1 0 1.112564 1.598032 0.875266 15 1 0 2.064531 -0.420487 0.344232 16 1 0 1.273336 -1.199001 1.705950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316826 0.000000 3 C 2.461247 1.496316 0.000000 4 C 3.221898 2.629893 1.699559 0.000000 5 C 2.955356 2.752112 2.629893 1.496316 0.000000 6 C 2.543538 2.955356 3.221898 2.461247 1.316826 7 H 1.073192 2.097890 3.445696 4.098199 3.517394 8 H 2.068886 1.075559 2.202312 3.212860 3.165147 9 H 3.531295 3.165147 3.212860 2.202312 1.075559 10 H 2.540425 3.177730 3.298968 2.708907 2.087460 11 H 2.918659 3.517394 4.098199 3.445696 2.097890 12 H 1.071604 2.087460 2.708907 3.298968 3.177730 13 H 3.347816 2.151111 1.081318 2.282340 3.342008 14 H 2.720044 2.139849 1.082601 2.251864 3.300369 15 H 3.637806 3.300369 2.251864 1.082601 2.139849 16 H 4.153773 3.342008 2.282340 1.081318 2.151111 6 7 8 9 10 6 C 0.000000 7 H 2.918659 0.000000 8 H 3.531295 2.420284 0.000000 9 H 2.068886 3.896580 3.219828 0.000000 10 H 1.071604 3.057833 3.990406 3.034350 0.000000 11 H 1.073192 2.896292 3.896580 2.420284 1.819101 12 H 2.540425 1.819101 3.034350 3.990406 2.085844 13 H 4.153773 4.243542 2.433207 3.684289 4.338882 14 H 3.637806 3.783622 3.037079 4.075572 3.382923 15 H 2.720044 4.578212 4.075572 3.037079 2.580532 16 H 3.347816 4.989198 3.684289 2.433207 3.723959 11 12 13 14 15 11 H 0.000000 12 H 3.057833 0.000000 13 H 4.989198 3.723959 0.000000 14 H 4.578212 2.580532 1.756801 0.000000 15 H 3.783622 3.382923 2.922204 2.294048 0.000000 16 H 4.243542 4.338882 2.376987 2.922204 1.756801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5043841 3.7283109 2.3602897 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8064760473 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=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 12346391 trying DSYEV. SCF Done: E(RHF) = -231.650719558 A.U. after 11 cycles Convg = 0.2148D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D+01 2.46D+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= 7.18D-01 1.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.84D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-07 7.18D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-09 5.63D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-12 2.79D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 1.91D-08. Inverted reduced A of dimension 312 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 -0.009710194 0.022698918 0.005610303 2 6 0.000388283 -0.003183441 -0.000040710 3 6 0.008354484 -0.017185680 -0.005398625 4 6 -0.008110093 0.017725248 0.003785778 5 6 -0.002078016 0.002046015 0.001335061 6 6 0.011288081 -0.021825108 -0.006103125 7 1 -0.001234964 0.003610539 0.001054733 8 1 0.000081012 0.000617333 0.000510616 9 1 0.000602026 -0.000487407 0.000219980 10 1 -0.000132024 -0.000766147 -0.000330541 11 1 0.002029643 -0.003311622 -0.000766356 12 1 -0.000709547 0.000458412 -0.000008383 13 1 0.000389678 -0.001182405 -0.000478433 14 1 -0.000047535 -0.000556548 0.000138812 15 1 -0.000410922 0.000213966 0.000341519 16 1 -0.000699912 0.001127925 0.000129371 ------------------------------------------------------------------- Cartesian Forces: Max 0.022698918 RMS 0.006660602 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.006657( 1) 3 C 2 0.005581( 2) 1 0.034514( 16) 4 C 3 0.005997( 3) 2 0.125801( 17) 1 -0.061102( 30) 0 5 C 4 0.005966( 4) 3 0.124773( 18) 2 -0.001508( 31) 0 6 C 5 -0.006657( 5) 4 0.034818( 19) 3 0.059880( 32) 0 7 H 1 0.000331( 6) 2 -0.002845( 20) 3 0.006505( 33) 0 8 H 2 -0.000031( 7) 1 0.001204( 21) 6 -0.000984( 34) 0 9 H 5 -0.000031( 8) 4 -0.000740( 22) 3 -0.001296( 35) 0 10 H 6 -0.000282( 9) 5 0.000334( 23) 4 0.001386( 36) 0 11 H 6 0.000331( 10) 5 -0.002845( 24) 4 -0.006505( 37) 0 12 H 1 -0.000282( 11) 2 0.000334( 25) 3 -0.001386( 38) 0 13 H 3 -0.000419( 12) 2 0.000671( 26) 1 0.002156( 39) 0 14 H 3 -0.000363( 13) 2 0.000481( 27) 1 -0.000673( 40) 0 15 H 4 -0.000363( 14) 3 -0.000871( 28) 2 0.000249( 41) 0 16 H 4 -0.000419( 15) 3 -0.002548( 29) 2 0.000323( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.125801089 RMS 0.031408991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 2.90775 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978045 1.227475 -0.825797 2 6 0 -0.905136 1.010574 0.470019 3 6 0 0.406079 0.829362 1.177304 4 6 0 1.098058 -0.637888 0.791299 5 6 0 0.234882 -1.406681 -0.165915 6 6 0 0.096528 -1.051012 -1.425224 7 1 0 -1.900823 1.159436 -1.369712 8 1 0 -1.791331 0.726876 1.009412 9 1 0 -0.449650 -2.117978 0.260985 10 1 0 0.757106 -0.342362 -1.883606 11 1 0 -0.662624 -1.465999 -2.060414 12 1 0 -0.115535 1.507956 -1.396822 13 1 0 0.290460 0.881008 2.251483 14 1 0 1.112367 1.592908 0.876216 15 1 0 2.060843 -0.418209 0.347130 16 1 0 1.266344 -1.188223 1.707108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315866 0.000000 3 C 2.467125 1.500791 0.000000 4 C 3.225644 2.614083 1.667530 0.000000 5 C 2.974124 2.747212 2.614083 1.500791 0.000000 6 C 2.589502 2.974124 3.225644 2.467125 1.315866 7 H 1.073309 2.097180 3.452251 4.110186 3.548989 8 H 2.068823 1.075533 2.206196 3.202924 3.168438 9 H 3.557014 3.168438 3.202924 2.206196 1.075533 10 H 2.567897 3.183243 3.296260 2.712692 2.087093 11 H 2.979693 3.548989 4.110186 3.452251 2.097180 12 H 1.071757 2.087093 2.712692 3.296260 3.183243 13 H 3.346461 2.149384 1.081617 2.256412 3.328726 14 H 2.720333 2.138791 1.082820 2.232458 3.294473 15 H 3.649503 3.294473 2.232458 1.082820 2.138791 16 H 4.157942 3.328726 2.256412 1.081617 2.149384 6 7 8 9 10 6 C 0.000000 7 H 2.979693 0.000000 8 H 3.557014 2.420605 0.000000 9 H 2.068823 3.937831 3.233179 0.000000 10 H 1.071757 3.095816 4.000919 3.034525 0.000000 11 H 1.073309 2.983809 3.937831 2.420605 1.819191 12 H 2.567897 1.819191 3.034525 4.000919 2.102889 13 H 4.157942 4.241733 2.429064 3.674746 4.337436 14 H 3.649503 3.783041 3.033021 4.072970 3.389410 15 H 2.720333 4.596880 4.072970 3.033021 2.584891 16 H 3.346461 5.000927 3.674746 2.429064 3.723980 11 12 13 14 15 11 H 0.000000 12 H 3.095816 0.000000 13 H 5.000927 3.723980 0.000000 14 H 4.596880 2.584891 1.753195 0.000000 15 H 3.783041 3.389410 2.906679 2.285636 0.000000 16 H 4.241733 4.337436 2.351682 2.906679 1.753195 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5082532 3.7047983 2.3517754 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7397015338 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=4687208. SCF Done: E(RHF) = -231.654652031 A.U. after 11 cycles Convg = 0.2253D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D+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= 7.03D-01 1.59D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.67D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-05 1.10D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 7.19D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-09 5.88D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-12 2.65D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.96D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008743581 0.020753285 0.005388668 2 6 0.000302955 -0.002342659 0.000140325 3 6 0.005415286 -0.012002841 -0.004227202 4 6 -0.006027127 0.012259260 0.002155697 5 6 -0.001485184 0.001448850 0.001137799 6 6 0.010458383 -0.019961904 -0.005322726 7 1 -0.001114653 0.003463233 0.001135549 8 1 0.000100646 0.000537018 0.000471620 9 1 0.000548755 -0.000413137 0.000221652 10 1 -0.000032109 -0.000884422 -0.000426893 11 1 0.002016472 -0.003175898 -0.000611080 12 1 -0.000748926 0.000635492 -0.000027032 13 1 0.000233159 -0.000852906 -0.000375457 14 1 -0.000049222 -0.000427745 0.000061958 15 1 -0.000332733 0.000173402 0.000220108 16 1 -0.000542121 0.000790970 0.000057015 ------------------------------------------------------------------- Cartesian Forces: Max 0.020753285 RMS 0.005590816 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.006497( 1) 3 C 2 0.004784( 2) 1 0.031916( 16) 4 C 3 0.011096( 3) 2 0.118047( 17) 1 -0.056713( 30) 0 5 C 4 0.005111( 4) 3 0.117419( 18) 2 -0.001218( 31) 0 6 C 5 -0.006497( 5) 4 0.032082( 19) 3 0.055958( 32) 0 7 H 1 0.000195( 6) 2 -0.002877( 20) 3 0.006231( 33) 0 8 H 2 -0.000040( 7) 1 0.001123( 21) 6 -0.000836( 34) 0 9 H 5 -0.000040( 8) 4 -0.000722( 22) 3 -0.001132( 35) 0 10 H 6 -0.000213( 9) 5 0.000301( 23) 4 0.001685( 36) 0 11 H 6 0.000195( 10) 5 -0.002877( 24) 4 -0.006231( 37) 0 12 H 1 -0.000213( 11) 2 0.000301( 25) 3 -0.001685( 38) 0 13 H 3 -0.000331( 12) 2 0.000385( 26) 1 0.001555( 39) 0 14 H 3 -0.000273( 13) 2 0.000284( 27) 1 -0.000549( 40) 0 15 H 4 -0.000273( 14) 3 -0.000680( 28) 2 0.000099( 41) 0 16 H 4 -0.000331( 15) 3 -0.001800( 29) 2 0.000323( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.118046717 RMS 0.029474369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 3.19827 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987160 1.249403 -0.819971 2 6 0 -0.904929 1.008532 0.470348 3 6 0 0.410731 0.818528 1.173252 4 6 0 1.092418 -0.626898 0.792988 5 6 0 0.233590 -1.405545 -0.164750 6 6 0 0.107684 -1.072068 -1.430706 7 1 0 -1.916225 1.203111 -1.355597 8 1 0 -1.790395 0.733314 1.015263 9 1 0 -0.443211 -2.123208 0.263766 10 1 0 0.757838 -0.353933 -1.889712 11 1 0 -0.638116 -1.506949 -2.068563 12 1 0 -0.124678 1.517324 -1.397419 13 1 0 0.292678 0.871890 2.247303 14 1 0 1.111874 1.588648 0.876485 15 1 0 2.057460 -0.416341 0.349010 16 1 0 1.260337 -1.179901 1.707516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315182 0.000000 3 C 2.472386 1.503708 0.000000 4 C 3.232149 2.601562 1.642727 0.000000 5 C 2.994710 2.743600 2.601562 1.503708 0.000000 6 C 2.638353 2.994710 3.232149 2.472386 1.315182 7 H 1.073406 2.096343 3.457992 4.125201 3.583979 8 H 2.068724 1.075512 2.208433 3.195339 3.172327 9 H 3.583974 3.172327 3.195339 2.208433 1.075512 10 H 2.600009 3.192333 3.298013 2.717228 2.087155 11 H 3.046028 3.583979 4.125201 3.457992 2.096343 12 H 1.071962 2.087155 2.717228 3.298013 3.192333 13 H 3.344947 2.147209 1.081837 2.236288 3.317861 14 H 2.720109 2.137516 1.082939 2.217204 3.289489 15 H 3.662094 3.289489 2.217204 1.082939 2.137516 16 H 4.164246 3.317861 2.236288 1.081837 2.147209 6 7 8 9 10 6 C 0.000000 7 H 3.046028 0.000000 8 H 3.583974 2.420232 0.000000 9 H 2.068724 3.982022 3.246439 0.000000 10 H 1.071962 3.140108 4.014284 3.034851 0.000000 11 H 1.073406 3.079984 3.982022 2.420232 1.819373 12 H 2.600009 1.819373 3.034851 4.014284 2.126685 13 H 4.164246 4.239086 2.424112 3.666956 4.339805 14 H 3.662094 3.781562 3.028864 4.070821 3.398647 15 H 2.720109 4.617194 4.070821 3.028864 2.589360 16 H 3.344947 5.015172 3.666956 2.424112 3.724885 11 12 13 14 15 11 H 0.000000 12 H 3.140108 0.000000 13 H 5.015172 3.724885 0.000000 14 H 4.617194 2.589360 1.750419 0.000000 15 H 3.781562 3.398647 2.894393 2.278671 0.000000 16 H 4.239086 4.339805 2.331862 2.894393 1.750419 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5144967 3.6713632 2.3398609 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5844192136 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=4687208. SCF Done: E(RHF) = -231.658016905 A.U. after 10 cycles Convg = 0.9805D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-01 1.59D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-05 1.06D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-07 7.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-09 5.95D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-12 2.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.90D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 53.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007801846 0.018751681 0.005118526 2 6 -0.000032155 -0.001313714 0.000267015 3 6 0.003058486 -0.007566386 -0.003119261 4 6 -0.004119596 0.007653773 0.000884874 5 6 -0.000929140 0.000588222 0.000767379 6 6 0.009562182 -0.018066411 -0.004567616 7 1 -0.000952322 0.003170031 0.001153532 8 1 0.000088198 0.000445310 0.000409584 9 1 0.000461704 -0.000346660 0.000201232 10 1 0.000073299 -0.000965860 -0.000475984 11 1 0.001912235 -0.002903879 -0.000444399 12 1 -0.000748723 0.000777128 -0.000017437 13 1 0.000110197 -0.000542522 -0.000276030 14 1 -0.000061421 -0.000279284 0.000000472 15 1 -0.000244127 0.000108121 0.000102391 16 1 -0.000376970 0.000490451 -0.000004275 ------------------------------------------------------------------- Cartesian Forces: Max 0.018751681 RMS 0.004704235 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.006255( 1) 3 C 2 0.004262( 2) 1 0.028865( 16) 4 C 3 0.015277( 3) 2 0.109473( 17) 1 -0.051869( 30) 0 5 C 4 0.004532( 4) 3 0.109230( 18) 2 -0.000903( 31) 0 6 C 5 -0.006255( 5) 4 0.028966( 19) 3 0.051475( 32) 0 7 H 1 0.000063( 6) 2 -0.002767( 20) 3 0.005695( 33) 0 8 H 2 -0.000028( 7) 1 0.000969( 21) 6 -0.000690( 34) 0 9 H 5 -0.000028( 8) 4 -0.000635( 22) 3 -0.000947( 35) 0 10 H 6 -0.000148( 9) 5 0.000206( 23) 4 0.001893( 36) 0 11 H 6 0.000063( 10) 5 -0.002767( 24) 4 -0.005695( 37) 0 12 H 1 -0.000148( 11) 2 0.000206( 25) 3 -0.001893( 38) 0 13 H 3 -0.000246( 12) 2 0.000165( 26) 1 0.000991( 39) 0 14 H 3 -0.000187( 13) 2 0.000088( 27) 1 -0.000377( 40) 0 15 H 4 -0.000187( 14) 3 -0.000438( 28) 2 -0.000034( 41) 0 16 H 4 -0.000246( 15) 3 -0.001116( 29) 2 0.000279( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.109473037 RMS 0.027330491 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29044 NET REACTION COORDINATE UP TO THIS POINT = 3.48871 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.996538 1.272351 -0.813596 2 6 0 -0.905198 1.007489 0.470920 3 6 0 0.413583 0.810903 1.169814 4 6 0 1.088059 -0.619234 0.793572 5 6 0 0.232762 -1.405402 -0.163866 6 6 0 0.119519 -1.094099 -1.436165 7 1 0 -1.931963 1.248695 -1.339665 8 1 0 -1.789626 0.739411 1.021028 9 1 0 -0.437147 -2.128339 0.266578 10 1 0 0.760200 -0.368402 -1.897164 11 1 0 -0.612084 -1.549932 -2.075931 12 1 0 -0.135127 1.530019 -1.397725 13 1 0 0.293764 0.865519 2.243773 14 1 0 1.110987 1.585628 0.876037 15 1 0 2.054588 -0.415151 0.349670 16 1 0 1.255718 -1.174175 1.707168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314716 0.000000 3 C 2.476952 1.505418 0.000000 4 C 3.241393 2.592953 1.625351 0.000000 5 C 3.017232 2.742253 2.592953 1.505418 0.000000 6 C 2.689473 3.017232 3.241393 2.476952 1.314716 7 H 1.073465 2.095387 3.462764 4.142510 3.621156 8 H 2.068541 1.075499 2.209384 3.190411 3.177145 9 H 3.611702 3.177145 3.190411 2.209384 1.075499 10 H 2.636725 3.205378 3.304127 2.722218 2.087554 11 H 3.115538 3.621156 4.142510 3.462764 2.095387 12 H 1.072207 2.087554 2.722218 3.304127 3.205378 13 H 3.343336 2.144918 1.082001 2.222268 3.310216 14 H 2.719314 2.136204 1.082995 2.206523 3.286174 15 H 3.675626 3.286174 2.206523 1.082995 2.136204 16 H 4.172817 3.310216 2.222268 1.082001 2.144918 6 7 8 9 10 6 C 0.000000 7 H 3.115538 0.000000 8 H 3.611702 2.419195 0.000000 9 H 2.068541 4.027263 3.259200 0.000000 10 H 1.072207 3.189600 4.030473 3.035259 0.000000 11 H 1.073465 3.180642 4.027263 2.419195 1.819652 12 H 2.636725 1.819652 3.035259 4.030473 2.157557 13 H 4.172817 4.235766 2.418992 3.661519 4.345973 14 H 3.675626 3.779207 3.025007 4.069609 3.410562 15 H 2.719314 4.638408 4.069609 3.025007 2.593432 16 H 3.343336 5.031382 3.661519 2.418992 3.726395 11 12 13 14 15 11 H 0.000000 12 H 3.189600 0.000000 13 H 5.031382 3.726395 0.000000 14 H 4.638408 2.593432 1.748460 0.000000 15 H 3.779207 3.410562 2.885869 2.273887 0.000000 16 H 4.235766 4.345973 2.318114 2.885869 1.748460 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5226998 3.6282836 2.3245097 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3258010113 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=4687208. SCF Done: E(RHF) = -231.660909102 A.U. after 10 cycles Convg = 0.9194D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-01 1.59D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-03 1.79D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 7.08D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-09 5.75D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-12 2.59D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.89D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 53.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006907437 0.016776503 0.004798298 2 6 -0.000469905 -0.000281542 0.000374626 3 6 0.001466762 -0.004393605 -0.002270697 4 6 -0.002683131 0.004405686 0.000044230 5 6 -0.000441695 -0.000341358 0.000358889 6 6 0.008644629 -0.016199569 -0.003877081 7 1 -0.000783773 0.002784337 0.001101963 8 1 0.000054732 0.000354628 0.000340908 9 1 0.000360349 -0.000293391 0.000170426 10 1 0.000178348 -0.001007674 -0.000480131 11 1 0.001731170 -0.002548262 -0.000300943 12 1 -0.000711186 0.000878463 0.000016076 13 1 0.000039601 -0.000307235 -0.000197675 14 1 -0.000070590 -0.000159440 -0.000045725 15 1 -0.000171496 0.000054518 0.000010564 16 1 -0.000236377 0.000277940 -0.000043727 ------------------------------------------------------------------- Cartesian Forces: Max 0.016776503 RMS 0.004033766 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.005916( 1) 3 C 2 0.003909( 2) 1 0.025585( 16) 4 C 3 0.017789( 3) 2 0.100426( 17) 1 -0.046853( 30) 0 5 C 4 0.004128( 4) 3 0.100448( 18) 2 -0.000604( 31) 0 6 C 5 -0.005916( 5) 4 0.025669( 19) 3 0.046702( 32) 0 7 H 1 -0.000034( 6) 2 -0.002534( 20) 3 0.004996( 33) 0 8 H 2 -0.000003( 7) 1 0.000784( 21) 6 -0.000560( 34) 0 9 H 5 -0.000003( 8) 4 -0.000514( 22) 3 -0.000768( 35) 0 10 H 6 -0.000087( 9) 5 0.000060( 23) 4 0.002004( 36) 0 11 H 6 -0.000034( 10) 5 -0.002534( 24) 4 -0.004996( 37) 0 12 H 1 -0.000087( 11) 2 0.000060( 25) 3 -0.002004( 38) 0 13 H 3 -0.000180( 12) 2 0.000044( 26) 1 0.000564( 39) 0 14 H 3 -0.000118( 13) 2 -0.000063( 27) 1 -0.000236( 40) 0 15 H 4 -0.000118( 14) 3 -0.000241( 28) 2 -0.000135( 41) 0 16 H 4 -0.000180( 15) 3 -0.000616( 29) 2 0.000204( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.100448415 RMS 0.025051272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 3.77921 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006024 1.295909 -0.806780 2 6 0 -0.906134 1.007683 0.471760 3 6 0 0.415015 0.805915 1.166878 4 6 0 1.084791 -0.614256 0.793258 5 6 0 0.232451 -1.406534 -0.163374 6 6 0 0.131813 -1.116723 -1.441498 7 1 0 -1.947364 1.294158 -1.322767 8 1 0 -1.789285 0.744931 1.026471 9 1 0 -0.431847 -2.133334 0.269254 10 1 0 0.764534 -0.385550 -1.905458 11 1 0 -0.585734 -1.592995 -2.082322 12 1 0 -0.146402 1.545968 -1.397312 13 1 0 0.294196 0.861544 2.240807 14 1 0 1.109775 1.583719 0.874876 15 1 0 2.052176 -0.414516 0.349178 16 1 0 1.252529 -1.170471 1.706222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314427 0.000000 3 C 2.480881 1.506430 0.000000 4 C 3.252747 2.588016 1.614025 0.000000 5 C 3.041544 2.743760 2.588016 1.506430 0.000000 6 C 2.741958 3.041544 3.252747 2.480881 1.314427 7 H 1.073483 2.094411 3.466633 4.160957 3.659170 8 H 2.068304 1.075499 2.209608 3.187803 3.183072 9 H 3.639676 3.183072 3.187803 2.209608 1.075499 10 H 2.677551 3.222328 3.313759 2.727258 2.088151 11 H 3.185816 3.659170 4.160957 3.466633 2.094411 12 H 1.072478 2.088151 2.727258 3.313759 3.222328 13 H 3.341711 2.142819 1.082135 2.213238 3.305764 14 H 2.717978 2.134996 1.083022 2.199632 3.284703 15 H 3.689767 3.284703 2.199632 1.083022 2.134996 16 H 4.183213 3.305764 2.213238 1.082135 2.142819 6 7 8 9 10 6 C 0.000000 7 H 3.185816 0.000000 8 H 3.639676 2.417759 0.000000 9 H 2.068304 4.071735 3.271151 0.000000 10 H 1.072478 3.242736 4.049220 3.035695 0.000000 11 H 1.073483 3.281252 4.071735 2.417759 1.820008 12 H 2.677551 1.820008 3.035695 4.049220 2.195171 13 H 4.183213 4.232116 2.414354 3.658341 4.355223 14 H 3.689767 3.776185 3.021770 4.069381 3.424539 15 H 2.717978 4.659537 4.069381 3.021770 2.596583 16 H 3.341711 5.048612 3.658341 2.414354 3.728066 11 12 13 14 15 11 H 0.000000 12 H 3.242736 0.000000 13 H 5.048612 3.728066 0.000000 14 H 4.659537 2.596583 1.747133 0.000000 15 H 3.776185 3.424539 2.880465 2.270995 0.000000 16 H 4.232116 4.355223 2.309387 2.880465 1.747133 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5324265 3.5775924 2.3063556 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9743108120 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=4687208. SCF Done: E(RHF) = -231.663421414 A.U. after 10 cycles Convg = 0.8485D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-01 1.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-05 9.84D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-07 6.96D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-09 5.41D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-12 2.53D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-14 1.83D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 53.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006068026 0.014899559 0.004453845 2 6 -0.000857465 0.000569278 0.000470455 3 6 0.000541111 -0.002459085 -0.001737087 4 6 -0.001774757 0.002451403 -0.000445231 5 6 -0.000056044 -0.001130028 0.000023400 6 6 0.007758103 -0.014416895 -0.003258758 7 1 -0.000637560 0.002374242 0.000998259 8 1 0.000017420 0.000273725 0.000278406 9 1 0.000264799 -0.000250809 0.000140411 10 1 0.000271039 -0.001011454 -0.000450155 11 1 0.001507625 -0.002174336 -0.000198386 12 1 -0.000647419 0.000936014 0.000062187 13 1 0.000013985 -0.000159417 -0.000146609 14 1 -0.000072054 -0.000086279 -0.000078597 15 1 -0.000125344 0.000026717 -0.000048870 16 1 -0.000135414 0.000157364 -0.000063270 ------------------------------------------------------------------- Cartesian Forces: Max 0.014899559 RMS 0.003522844 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.005514( 1) 3 C 2 0.003593( 2) 1 0.022323( 16) 4 C 3 0.018580( 3) 2 0.091196( 17) 1 -0.041927( 30) 0 5 C 4 0.003769( 4) 3 0.091342( 18) 2 -0.000348( 31) 0 6 C 5 -0.005514( 5) 4 0.022404( 19) 3 0.041924( 32) 0 7 H 1 -0.000085( 6) 2 -0.002233( 20) 3 0.004256( 33) 0 8 H 2 0.000025( 7) 1 0.000611( 21) 6 -0.000449( 34) 0 9 H 5 0.000025( 8) 4 -0.000396( 22) 3 -0.000610( 35) 0 10 H 6 -0.000034( 9) 5 -0.000106( 23) 4 0.002024( 36) 0 11 H 6 -0.000085( 10) 5 -0.002233( 24) 4 -0.004256( 37) 0 12 H 1 -0.000034( 11) 2 -0.000106( 25) 3 -0.002024( 38) 0 13 H 3 -0.000137( 12) 2 0.000006( 26) 1 0.000297( 39) 0 14 H 3 -0.000071( 13) 2 -0.000158( 27) 1 -0.000156( 40) 0 15 H 4 -0.000071( 14) 3 -0.000127( 28) 2 -0.000201( 41) 0 16 H 4 -0.000137( 15) 3 -0.000318( 29) 2 0.000123( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.091342142 RMS 0.022712031 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 4.06986 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015494 1.319764 -0.799604 2 6 0 -0.907761 1.009100 0.472878 3 6 0 0.415477 0.802716 1.164202 4 6 0 1.082244 -0.611074 0.792261 5 6 0 0.232634 -1.408954 -0.163266 6 6 0 0.144404 -1.139644 -1.446628 7 1 0 -1.962034 1.338166 -1.305640 8 1 0 -1.789455 0.749734 1.031513 9 1 0 -0.427482 -2.138147 0.271766 10 1 0 0.771000 -0.405026 -1.914096 11 1 0 -0.559923 -1.634820 -2.087776 12 1 0 -0.158045 1.564889 -1.395848 13 1 0 0.294467 0.859248 2.238181 14 1 0 1.108368 1.582518 0.873019 15 1 0 2.050020 -0.414127 0.347739 16 1 0 1.250525 -1.167945 1.704865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314279 0.000000 3 C 2.484261 1.507143 0.000000 4 C 3.265375 2.585940 1.606773 0.000000 5 C 3.067353 2.748121 2.585940 1.507143 0.000000 6 C 2.795119 3.067353 3.265375 2.484261 1.314279 7 H 1.073475 2.093538 3.469782 4.179516 3.697061 8 H 2.068076 1.075513 2.209556 3.186800 3.190028 9 H 3.667525 3.190028 3.186800 2.209556 1.075513 10 H 2.721866 3.242782 3.325801 2.731976 2.088807 11 H 3.255227 3.697061 4.179516 3.469782 2.093538 12 H 1.072759 2.088807 2.731976 3.325801 3.242782 13 H 3.340092 2.141052 1.082253 2.207516 3.303864 14 H 2.716155 2.133939 1.083041 2.195233 3.284768 15 H 3.704072 3.284768 2.195233 1.083041 2.133939 16 H 4.194747 3.303864 2.207516 1.082253 2.141052 6 7 8 9 10 6 C 0.000000 7 H 3.255227 0.000000 8 H 3.667525 2.416261 0.000000 9 H 2.068076 4.114342 3.282079 0.000000 10 H 1.072759 3.298243 4.070136 3.036125 0.000000 11 H 1.073475 3.378802 4.114342 2.416261 1.820416 12 H 2.721866 1.820416 3.036125 4.070136 2.238810 13 H 4.194747 4.228454 2.410554 3.656826 4.366564 14 H 3.704072 3.772748 3.019276 4.069851 3.439790 15 H 2.716155 4.679826 4.069851 3.019276 2.598437 16 H 3.340092 5.065991 3.656826 2.410554 3.729460 11 12 13 14 15 11 H 0.000000 12 H 3.298243 0.000000 13 H 5.065991 3.729460 0.000000 14 H 4.679826 2.598437 1.746203 0.000000 15 H 3.772748 3.439790 2.877016 2.269188 0.000000 16 H 4.228454 4.366564 2.303907 2.877016 1.746203 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5435116 3.5218740 2.2863159 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5561040523 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=4687208. SCF Done: E(RHF) = -231.665620475 A.U. after 10 cycles Convg = 0.7763D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-01 1.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-03 1.68D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-05 9.53D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-07 6.95D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-09 5.32D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-12 2.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-14 1.72D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 53.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005288356 0.013162836 0.004112240 2 6 -0.001115631 0.001143426 0.000540045 3 6 0.000049081 -0.001392993 -0.001449023 4 6 -0.001263459 0.001390073 -0.000716852 5 6 0.000207353 -0.001661783 -0.000197952 6 6 0.006935358 -0.012755909 -0.002706491 7 1 -0.000521252 0.001991781 0.000872951 8 1 -0.000011715 0.000203790 0.000225951 9 1 0.000184549 -0.000212363 0.000116470 10 1 0.000342106 -0.000984999 -0.000400974 11 1 0.001280505 -0.001828603 -0.000132120 12 1 -0.000572061 0.000953368 0.000108974 13 1 0.000013305 -0.000078173 -0.000117822 14 1 -0.000068065 -0.000050138 -0.000101409 15 1 -0.000100719 0.000019102 -0.000083193 16 1 -0.000071000 0.000100585 -0.000070795 ------------------------------------------------------------------- Cartesian Forces: Max 0.013162836 RMS 0.003105123 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.005094( 1) 3 C 2 0.003242( 2) 1 0.019265( 16) 4 C 3 0.018109( 3) 2 0.082016( 17) 1 -0.037275( 30) 0 5 C 4 0.003379( 4) 3 0.082182( 18) 2 -0.000140( 31) 0 6 C 5 -0.005094( 5) 4 0.019329( 19) 3 0.037355( 32) 0 7 H 1 -0.000100( 6) 2 -0.001922( 20) 3 0.003569( 33) 0 8 H 2 0.000048( 7) 1 0.000467( 21) 6 -0.000350( 34) 0 9 H 5 0.000048( 8) 4 -0.000300( 22) 3 -0.000473( 35) 0 10 H 6 0.000006( 9) 5 -0.000259( 23) 4 0.001974( 36) 0 11 H 6 -0.000100( 10) 5 -0.001922( 24) 4 -0.003569( 37) 0 12 H 1 0.000006( 11) 2 -0.000259( 25) 3 -0.001974( 38) 0 13 H 3 -0.000113( 12) 2 0.000013( 26) 1 0.000151( 39) 0 14 H 3 -0.000042( 13) 2 -0.000211( 27) 1 -0.000124( 40) 0 15 H 4 -0.000042( 14) 3 -0.000078( 28) 2 -0.000242( 41) 0 16 H 4 -0.000113( 15) 3 -0.000165( 29) 2 0.000054( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.082182371 RMS 0.020385333 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29075 NET REACTION COORDINATE UP TO THIS POINT = 4.36062 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.024864 1.343735 -0.792107 2 6 0 -0.909988 1.011535 0.474252 3 6 0 0.415308 0.800611 1.161557 4 6 0 1.080088 -0.608966 0.790724 5 6 0 0.233216 -1.412476 -0.163459 6 6 0 0.157206 -1.162686 -1.451499 7 1 0 -1.975847 1.380167 -1.288710 8 1 0 -1.790085 0.753688 1.036149 9 1 0 -0.424117 -2.142664 0.274174 10 1 0 0.779601 -0.426486 -1.922719 11 1 0 -0.535055 -1.674838 -2.092424 12 1 0 -0.169735 1.586452 -1.393153 13 1 0 0.294887 0.857992 2.235668 14 1 0 1.106859 1.581667 0.870479 15 1 0 2.047921 -0.413728 0.345528 16 1 0 1.249400 -1.165926 1.703213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314237 0.000000 3 C 2.487144 1.507742 0.000000 4 C 3.278600 2.585842 1.601985 0.000000 5 C 3.094295 2.754890 2.585842 1.507742 0.000000 6 C 2.848550 3.094295 3.278600 2.487144 1.314237 7 H 1.073457 2.092840 3.472364 4.197551 3.734301 8 H 2.067907 1.075539 2.209454 3.186684 3.197667 9 H 3.694974 3.197667 3.186684 2.209454 1.075539 10 H 2.769125 3.266203 3.339346 2.736122 2.089427 11 H 3.323029 3.734301 4.197551 3.472364 2.092840 12 H 1.073039 2.089427 2.736122 3.339346 3.266203 13 H 3.338429 2.139599 1.082362 2.203717 3.303731 14 H 2.713862 2.133007 1.083059 2.192247 3.285905 15 H 3.718185 3.285905 2.192247 1.083059 2.133007 16 H 4.206816 3.303731 2.203717 1.082362 2.139599 6 7 8 9 10 6 C 0.000000 7 H 3.323029 0.000000 8 H 3.694974 2.414943 0.000000 9 H 2.067907 4.154613 3.291707 0.000000 10 H 1.073039 3.355362 4.092798 3.036534 0.000000 11 H 1.073457 3.472016 4.154613 2.414943 1.820852 12 H 2.769125 1.820852 3.036534 4.092798 2.287706 13 H 4.206816 4.224942 2.407661 3.656277 4.379156 14 H 3.718185 3.769055 3.017496 4.070640 3.455681 15 H 2.713862 4.698883 4.070640 3.017496 2.598796 16 H 3.338429 5.082953 3.656277 2.407661 3.730263 11 12 13 14 15 11 H 0.000000 12 H 3.355362 0.000000 13 H 5.082953 3.730263 0.000000 14 H 4.698883 2.598796 1.745493 0.000000 15 H 3.769055 3.455681 2.874549 2.267768 0.000000 16 H 4.224942 4.379156 2.300184 2.874549 1.745493 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5560326 3.4633431 2.2652351 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0988976825 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=4687208. SCF Done: E(RHF) = -231.667551539 A.U. after 10 cycles Convg = 0.7049D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-01 1.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.04D-03 1.66D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-05 9.24D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-07 7.09D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-09 5.42D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-12 2.51D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.69D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 53.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004576123 0.011585142 0.003787150 2 6 -0.001240400 0.001440660 0.000568044 3 6 -0.000201759 -0.000821075 -0.001302421 4 6 -0.000982093 0.000833518 -0.000867129 5 6 0.000347993 -0.001927314 -0.000318006 6 6 0.006187705 -0.011238112 -0.002217216 7 1 -0.000430280 0.001660701 0.000750160 8 1 -0.000029549 0.000141190 0.000181317 9 1 0.000118568 -0.000172872 0.000098693 10 1 0.000389525 -0.000939002 -0.000345234 11 1 0.001074780 -0.001530576 -0.000089405 12 1 -0.000496674 0.000940065 0.000149113 13 1 0.000021198 -0.000035961 -0.000102703 14 1 -0.000062492 -0.000034067 -0.000116893 15 1 -0.000088304 0.000020666 -0.000102494 16 1 -0.000032095 0.000077039 -0.000072975 ------------------------------------------------------------------- Cartesian Forces: Max 0.011585142 RMS 0.002743097 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.004686( 1) 3 C 2 0.002857( 2) 1 0.016511( 16) 4 C 3 0.016907( 3) 2 0.073093( 17) 1 -0.032998( 30) 0 5 C 4 0.002958( 4) 3 0.073225( 18) 2 0.000030( 31) 0 6 C 5 -0.004686( 5) 4 0.016539( 19) 3 0.033123( 32) 0 7 H 1 -0.000098( 6) 2 -0.001638( 20) 3 0.002975( 33) 0 8 H 2 0.000062( 7) 1 0.000350( 21) 6 -0.000257( 34) 0 9 H 5 0.000062( 8) 4 -0.000227( 22) 3 -0.000349( 35) 0 10 H 6 0.000035( 9) 5 -0.000384( 23) 4 0.001879( 36) 0 11 H 6 -0.000098( 10) 5 -0.001638( 24) 4 -0.002975( 37) 0 12 H 1 0.000035( 11) 2 -0.000384( 25) 3 -0.001879( 38) 0 13 H 3 -0.000101( 12) 2 0.000033( 26) 1 0.000075( 39) 0 14 H 3 -0.000024( 13) 2 -0.000239( 27) 1 -0.000117( 40) 0 15 H 4 -0.000024( 14) 3 -0.000062( 28) 2 -0.000266( 41) 0 16 H 4 -0.000101( 15) 3 -0.000093( 29) 2 0.000003( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.073224678 RMS 0.018135972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29081 NET REACTION COORDINATE UP TO THIS POINT = 4.65143 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.034078 1.367731 -0.784301 2 6 0 -0.912686 1.014688 0.475827 3 6 0 0.414721 0.799169 1.158790 4 6 0 1.078118 -0.607476 0.788728 5 6 0 0.234053 -1.416817 -0.163856 6 6 0 0.170189 -1.185755 -1.456075 7 1 0 -1.988823 1.420085 -1.272143 8 1 0 -1.791067 0.756585 1.040349 9 1 0 -0.421838 -2.146680 0.276555 10 1 0 0.790273 -0.449673 -1.931117 11 1 0 -0.511229 -1.712955 -2.096387 12 1 0 -0.181283 1.610383 -1.389155 13 1 0 0.295590 0.857374 2.233105 14 1 0 1.105275 1.580967 0.867264 15 1 0 2.045753 -0.413192 0.342639 16 1 0 1.248917 -1.164029 1.701312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314267 0.000000 3 C 2.489555 1.508276 0.000000 4 C 3.291996 2.587011 1.598653 0.000000 5 C 3.121988 2.763407 2.587011 1.508276 0.000000 6 C 2.902038 3.121988 3.291996 2.489555 1.314267 7 H 1.073438 2.092324 3.474478 4.214775 3.770608 8 H 2.067820 1.075573 2.209376 3.186879 3.205447 9 H 3.721739 3.205447 3.186879 2.209376 1.075573 10 H 2.818936 3.292081 3.353829 2.739583 2.089966 11 H 3.389036 3.770608 4.214775 3.474478 2.092324 12 H 1.073307 2.089966 2.739583 3.353829 3.292081 13 H 3.336647 2.138388 1.082466 2.200991 3.304716 14 H 2.711082 2.132149 1.083079 2.190020 3.287695 15 H 3.731895 3.287695 2.190020 1.083079 2.132149 16 H 4.219022 3.304716 2.200991 1.082466 2.138388 6 7 8 9 10 6 C 0.000000 7 H 3.389036 0.000000 8 H 3.721739 2.413910 0.000000 9 H 2.067820 4.192341 3.299563 0.000000 10 H 1.073307 3.413740 4.116793 3.036917 0.000000 11 H 1.073438 3.560702 4.192341 2.413910 1.821292 12 H 2.818936 1.821292 3.036917 4.116793 2.341255 13 H 4.219022 4.221605 2.405610 3.656109 4.392473 14 H 3.731895 3.765155 3.016349 4.071408 3.471838 15 H 2.711082 4.716591 4.071408 3.016349 2.597600 16 H 3.336647 5.099220 3.656109 2.405610 3.730308 11 12 13 14 15 11 H 0.000000 12 H 3.413740 0.000000 13 H 5.099220 3.730308 0.000000 14 H 4.716591 2.597600 1.744906 0.000000 15 H 3.765155 3.471838 2.872503 2.266362 0.000000 16 H 4.221605 4.392473 2.297327 2.872503 1.744906 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5701100 3.4036198 2.2437546 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6246065508 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=4687208. SCF Done: E(RHF) = -231.669248609 A.U. after 10 cycles Convg = 0.5745D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-01 1.56D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.97D-03 1.64D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-05 8.95D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 7.14D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-09 5.47D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.47D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 1.68D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 53.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003938641 0.010171755 0.003482567 2 6 -0.001262444 0.001513176 0.000549491 3 6 -0.000321587 -0.000501614 -0.001217452 4 6 -0.000811037 0.000536198 -0.000944424 5 6 0.000382933 -0.001975624 -0.000368346 6 6 0.005514974 -0.009873368 -0.001790925 7 1 -0.000358449 0.001383676 0.000641035 8 1 -0.000037749 0.000081936 0.000140928 9 1 0.000062162 -0.000129911 0.000085195 10 1 0.000416745 -0.000883622 -0.000290664 11 1 0.000898606 -0.001281740 -0.000060185 12 1 -0.000427903 0.000907340 0.000180505 13 1 0.000029508 -0.000013176 -0.000094335 14 1 -0.000057535 -0.000026183 -0.000126695 15 1 -0.000081181 0.000023954 -0.000113505 16 1 -0.000008400 0.000067203 -0.000073188 ------------------------------------------------------------------- Cartesian Forces: Max 0.010171755 RMS 0.002421082 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.004304( 1) 3 C 2 0.002471( 2) 1 0.014099( 16) 4 C 3 0.015362( 3) 2 0.064612( 17) 1 -0.029144( 30) 0 5 C 4 0.002535( 4) 3 0.064684( 18) 2 0.000174( 31) 0 6 C 5 -0.004304( 5) 4 0.014074( 19) 3 0.029292( 32) 0 7 H 1 -0.000090( 6) 2 -0.001393( 20) 3 0.002479( 33) 0 8 H 2 0.000070( 7) 1 0.000249( 21) 6 -0.000163( 34) 0 9 H 5 0.000070( 8) 4 -0.000170( 22) 3 -0.000230( 35) 0 10 H 6 0.000053( 9) 5 -0.000478( 23) 4 0.001761( 36) 0 11 H 6 -0.000090( 10) 5 -0.001393( 24) 4 -0.002479( 37) 0 12 H 1 0.000053( 11) 2 -0.000478( 25) 3 -0.001761( 38) 0 13 H 3 -0.000094( 12) 2 0.000052( 26) 1 0.000035( 39) 0 14 H 3 -0.000013( 13) 2 -0.000254( 27) 1 -0.000116( 40) 0 15 H 4 -0.000013( 14) 3 -0.000057( 28) 2 -0.000280( 41) 0 16 H 4 -0.000094( 15) 3 -0.000057( 29) 2 -0.000032( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.064683588 RMS 0.016014682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29084 NET REACTION COORDINATE UP TO THIS POINT = 4.94227 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043107 1.391709 -0.776186 2 6 0 -0.915725 1.018234 0.477521 3 6 0 0.413855 0.798154 1.155825 4 6 0 1.076239 -0.606344 0.786329 5 6 0 0.234975 -1.421671 -0.164371 6 6 0 0.183339 -1.208805 -1.460332 7 1 0 -2.001044 1.458021 -1.255968 8 1 0 -1.792282 0.758106 1.044018 9 1 0 -0.420819 -2.149897 0.278977 10 1 0 0.802962 -0.474445 -1.939191 11 1 0 -0.488431 -1.749274 -2.099746 12 1 0 -0.192606 1.636525 -1.383835 13 1 0 0.296607 0.857194 2.230402 14 1 0 1.103606 1.580346 0.863386 15 1 0 2.043460 -0.412490 0.339108 16 1 0 1.248933 -1.162087 1.699167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314341 0.000000 3 C 2.491528 1.508746 0.000000 4 C 3.305344 2.588926 1.596213 0.000000 5 C 3.150066 2.772954 2.588926 1.508746 0.000000 6 C 2.955486 3.150066 3.305344 2.491528 1.314341 7 H 1.073421 2.091964 3.476192 4.231105 3.805784 8 H 2.067814 1.075610 2.209331 3.186933 3.212694 9 H 3.747477 3.212694 3.186933 2.209331 1.075610 10 H 2.871078 3.320012 3.368982 2.742360 2.090414 11 H 3.453296 3.805784 4.231105 3.476192 2.091964 12 H 1.073556 2.090414 2.742360 3.368982 3.320012 13 H 3.334683 2.137352 1.082565 2.198890 3.306352 14 H 2.707795 2.131327 1.083098 2.188218 3.289819 15 H 3.745119 3.289819 2.188218 1.083098 2.131327 16 H 4.231158 3.306352 2.198890 1.082565 2.137352 6 7 8 9 10 6 C 0.000000 7 H 3.453296 0.000000 8 H 3.747477 2.413171 0.000000 9 H 2.067814 4.227320 3.304948 0.000000 10 H 1.073556 3.473280 4.141740 3.037277 0.000000 11 H 1.073421 3.645093 4.227320 2.413171 1.821719 12 H 2.871078 1.821719 3.037277 4.141740 2.399119 13 H 4.231158 4.218408 2.404326 3.655865 4.406264 14 H 3.745119 3.761047 3.015770 4.071868 3.488121 15 H 2.707795 4.732980 4.071868 3.015770 2.594865 16 H 3.334683 5.114699 3.655865 2.404326 3.729530 11 12 13 14 15 11 H 0.000000 12 H 3.473280 0.000000 13 H 5.114699 3.729530 0.000000 14 H 4.732980 2.594865 1.744399 0.000000 15 H 3.761047 3.488121 2.870642 2.264860 0.000000 16 H 4.218408 4.406264 2.294914 2.870642 1.744399 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5857775 3.3438347 2.2223233 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1483061491 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=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 12346391 trying DSYEV. SCF Done: E(RHF) = -231.670740018 A.U. after 10 cycles Convg = 0.5432D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.34D-01 1.55D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.91D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-05 8.66D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-07 7.11D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-09 5.42D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-12 2.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-14 1.67D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003378583 0.008919009 0.003200093 2 6 -0.001216173 0.001426945 0.000489061 3 6 -0.000365708 -0.000308955 -0.001150438 4 6 -0.000686395 0.000371020 -0.000971549 5 6 0.000338686 -0.001869926 -0.000378283 6 6 0.004913042 -0.008662271 -0.001425209 7 1 -0.000301352 0.001153803 0.000547763 8 1 -0.000038735 0.000023935 0.000102124 9 1 0.000011704 -0.000083015 0.000073988 10 1 0.000429064 -0.000826834 -0.000240621 11 1 0.000750251 -0.001075980 -0.000038850 12 1 -0.000368742 0.000864807 0.000204418 13 1 0.000035556 0.000000572 -0.000088673 14 1 -0.000053617 -0.000020842 -0.000131781 15 1 -0.000075689 0.000025958 -0.000119469 16 1 0.000006692 0.000061774 -0.000072572 ------------------------------------------------------------------- Cartesian Forces: Max 0.008919009 RMS 0.002133086 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.003952( 1) 3 C 2 0.002113( 2) 1 0.012026( 16) 4 C 3 0.013705( 3) 2 0.056710( 17) 1 -0.025722( 30) 0 5 C 4 0.002139( 4) 3 0.056713( 18) 2 0.000300( 31) 0 6 C 5 -0.003952( 5) 4 0.011936( 19) 3 0.025878( 32) 0 7 H 1 -0.000079( 6) 2 -0.001187( 20) 3 0.002067( 33) 0 8 H 2 0.000071( 7) 1 0.000159( 21) 6 -0.000066( 34) 0 9 H 5 0.000071( 8) 4 -0.000123( 22) 3 -0.000111( 35) 0 10 H 6 0.000063( 9) 5 -0.000544( 23) 4 0.001640( 36) 0 11 H 6 -0.000079( 10) 5 -0.001187( 24) 4 -0.002067( 37) 0 12 H 1 0.000063( 11) 2 -0.000544( 25) 3 -0.001640( 38) 0 13 H 3 -0.000090( 12) 2 0.000065( 26) 1 0.000011( 39) 0 14 H 3 -0.000005( 13) 2 -0.000261( 27) 1 -0.000115( 40) 0 15 H 4 -0.000005( 14) 3 -0.000054( 28) 2 -0.000287( 41) 0 16 H 4 -0.000090( 15) 3 -0.000036( 29) 2 -0.000055( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.056713201 RMS 0.014054870 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29085 NET REACTION COORDINATE UP TO THIS POINT = 5.23312 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051939 1.415652 -0.767760 2 6 0 -0.918990 1.021856 0.479238 3 6 0 0.412813 0.797444 1.152640 4 6 0 1.074426 -0.605418 0.783574 5 6 0 0.235809 -1.426741 -0.164942 6 6 0 0.196652 -1.231818 -1.464259 7 1 0 -2.012606 1.494081 -1.240162 8 1 0 -1.793616 0.757839 1.046994 9 1 0 -0.421317 -2.151937 0.281487 10 1 0 0.817659 -0.500778 -1.946906 11 1 0 -0.466640 -1.783932 -2.102545 12 1 0 -0.203684 1.664841 -1.377172 13 1 0 0.297923 0.857369 2.227519 14 1 0 1.101834 1.579805 0.858866 15 1 0 2.041035 -0.411647 0.334953 16 1 0 1.249370 -1.160048 1.696775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314440 0.000000 3 C 2.493114 1.509150 0.000000 4 C 3.318552 2.591206 1.594353 0.000000 5 C 3.178188 2.782832 2.591206 1.509150 0.000000 6 C 3.008851 3.178188 3.318552 2.493114 1.314440 7 H 1.073404 2.091728 3.477566 4.246548 3.839618 8 H 2.067882 1.075650 2.209312 3.186460 3.218656 9 H 3.771776 3.218656 3.186460 2.209312 1.075650 10 H 2.925489 3.349707 3.384740 2.744522 2.090778 11 H 3.515901 3.839618 4.246548 3.477566 2.091728 12 H 1.073786 2.090778 2.744522 3.384740 3.349707 13 H 3.332492 2.136450 1.082661 2.197199 3.308306 14 H 2.703996 2.130529 1.083117 2.186691 3.292036 15 H 3.757856 3.292036 2.186691 1.083117 2.130529 16 H 4.243133 3.308306 2.197199 1.082661 2.136450 6 7 8 9 10 6 C 0.000000 7 H 3.515901 0.000000 8 H 3.771776 2.412694 0.000000 9 H 2.067882 4.259233 3.306963 0.000000 10 H 1.073786 3.534027 4.167291 3.037618 0.000000 11 H 1.073404 3.725464 4.259233 2.412694 1.822122 12 H 2.925489 1.822122 3.037618 4.167291 2.461228 13 H 4.243133 4.215300 2.403764 3.655170 4.420466 14 H 3.757856 3.756727 3.015734 4.071763 3.504560 15 H 2.703996 4.748136 4.071763 3.015734 2.590652 16 H 3.332492 5.129375 3.655170 2.403764 3.727925 11 12 13 14 15 11 H 0.000000 12 H 3.534027 0.000000 13 H 5.129375 3.727925 0.000000 14 H 4.748136 2.590652 1.743960 0.000000 15 H 3.756727 3.504560 2.868911 2.263286 0.000000 16 H 4.215300 4.420466 2.292796 2.868911 1.743960 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6029690 3.2847941 2.2012567 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6800225521 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=4687208. SCF Done: E(RHF) = -231.672050879 A.U. after 10 cycles Convg = 0.4298D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.29D-01 1.55D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.86D-03 1.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-05 8.37D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-07 7.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.71D-10 5.28D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-12 2.37D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.60D-15 1.64D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 53.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002893279 0.007817563 0.002941808 2 6 -0.001128764 0.001241469 0.000396502 3 6 -0.000363546 -0.000183680 -0.001083873 4 6 -0.000580705 0.000276779 -0.000962735 5 6 0.000242762 -0.001666669 -0.000368574 6 6 0.004377238 -0.007598593 -0.001113890 7 1 -0.000256141 0.000962372 0.000468791 8 1 -0.000034140 -0.000032749 0.000063359 9 1 -0.000034125 -0.000032780 0.000063351 10 1 0.000431087 -0.000774076 -0.000195607 11 1 0.000624923 -0.000905808 -0.000022692 12 1 -0.000320241 0.000819014 0.000223504 13 1 0.000039005 0.000009863 -0.000083837 14 1 -0.000050428 -0.000016049 -0.000132912 15 1 -0.000070315 0.000026119 -0.000121818 16 1 0.000016667 0.000057227 -0.000071377 ------------------------------------------------------------------- Cartesian Forces: Max 0.007817563 RMS 0.001876644 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.003634( 1) 3 C 2 0.001797( 2) 1 0.010265( 16) 4 C 3 0.012067( 3) 2 0.049477( 17) 1 -0.022716( 30) 0 5 C 4 0.001785( 4) 3 0.049409( 18) 2 0.000411( 31) 0 6 C 5 -0.003634( 5) 4 0.010106( 19) 3 0.022870( 32) 0 7 H 1 -0.000068( 6) 2 -0.001016( 20) 3 0.001725( 33) 0 8 H 2 0.000068( 7) 1 0.000073( 21) 6 0.000033( 34) 0 9 H 5 0.000068( 8) 4 -0.000082( 22) 3 0.000008( 35) 0 10 H 6 0.000066( 9) 5 -0.000592( 23) 4 0.001524( 36) 0 11 H 6 -0.000068( 10) 5 -0.001016( 24) 4 -0.001725( 37) 0 12 H 1 0.000066( 11) 2 -0.000592( 25) 3 -0.001524( 38) 0 13 H 3 -0.000086( 12) 2 0.000073( 26) 1 -0.000006( 39) 0 14 H 3 0.000000( 13) 2 -0.000262( 27) 1 -0.000111( 40) 0 15 H 4 0.000000( 14) 3 -0.000049( 28) 2 -0.000286( 41) 0 16 H 4 -0.000086( 15) 3 -0.000022( 29) 2 -0.000069( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.049477097 RMS 0.012274591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29085 NET REACTION COORDINATE UP TO THIS POINT = 5.52398 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060570 1.439541 -0.759019 2 6 0 -0.922377 1.025262 0.480870 3 6 0 0.411684 0.796974 1.149241 4 6 0 1.072690 -0.604600 0.780514 5 6 0 0.236390 -1.431747 -0.165523 6 6 0 0.210118 -1.254782 -1.467844 7 1 0 -2.023596 1.528302 -1.224705 8 1 0 -1.794957 0.755313 1.049067 9 1 0 -0.423643 -2.152375 0.284109 10 1 0 0.834403 -0.528734 -1.954245 11 1 0 -0.445885 -1.817022 -2.104796 12 1 0 -0.214531 1.695390 -1.369120 13 1 0 0.299501 0.857871 2.224446 14 1 0 1.099947 1.579375 0.853745 15 1 0 2.038501 -0.410703 0.330193 16 1 0 1.250181 -1.157918 1.694130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314552 0.000000 3 C 2.494370 1.509488 0.000000 4 C 3.331587 2.593555 1.592890 0.000000 5 C 3.206031 2.792392 2.593555 1.509488 0.000000 6 C 3.062100 3.206031 3.331587 2.494370 1.314552 7 H 1.073388 2.091583 3.478657 4.261122 3.871859 8 H 2.068010 1.075694 2.209307 3.185103 3.222550 9 H 3.794160 3.222550 3.185103 2.209307 1.075694 10 H 2.982213 3.380971 3.401150 2.746169 2.091072 11 H 3.576892 3.871859 4.261122 3.478657 2.091583 12 H 1.073994 2.091072 2.746169 3.401150 3.380971 13 H 3.330045 2.135665 1.082755 2.195811 3.310330 14 H 2.699702 2.129758 1.083133 2.185373 3.294160 15 H 3.770149 3.294160 2.185373 1.083133 2.129758 16 H 4.254915 3.310330 2.195811 1.082755 2.135665 6 7 8 9 10 6 C 0.000000 7 H 3.576892 0.000000 8 H 3.794160 2.412432 0.000000 9 H 2.068010 4.287628 3.304589 0.000000 10 H 1.073994 3.596079 4.193113 3.037947 0.000000 11 H 1.073388 3.801964 4.287628 2.412432 1.822495 12 H 2.982213 1.822495 3.037947 4.193113 2.527719 13 H 4.254915 4.212233 2.403912 3.653687 4.435117 14 H 3.770149 3.752210 3.016239 4.070844 3.521285 15 H 2.699702 4.762151 4.070844 3.016239 2.585042 16 H 3.330045 5.143248 3.653687 2.403912 3.725505 11 12 13 14 15 11 H 0.000000 12 H 3.596079 0.000000 13 H 5.143248 3.725505 0.000000 14 H 4.762151 2.585042 1.743590 0.000000 15 H 3.752210 3.521285 2.867333 2.261725 0.000000 16 H 4.212233 4.435117 2.290946 2.867333 1.743590 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6215595 3.2271103 2.1807933 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2268591574 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=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 12346391 trying DSYEV. SCF Done: E(RHF) = -231.673204285 A.U. after 9 cycles Convg = 0.8917D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D+01 2.43D+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= 6.23D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-03 1.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-05 8.08D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 6.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-10 5.08D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-12 2.31D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-15 1.61D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 53.47 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 -0.002476659 0.006855605 0.002709898 2 6 -0.001019832 0.001003519 0.000282873 3 6 -0.000333302 -0.000097711 -0.001013936 4 6 -0.000484662 0.000223227 -0.000929503 5 6 0.000118582 -0.001410334 -0.000352166 6 6 0.003903335 -0.006672316 -0.000849042 7 1 -0.000220653 0.000802200 0.000401797 8 1 -0.000024689 -0.000086465 0.000023826 9 1 -0.000074751 0.000019685 0.000051752 10 1 0.000425706 -0.000728575 -0.000154577 11 1 0.000518352 -0.000764759 -0.000010440 12 1 -0.000282658 0.000773416 0.000240568 13 1 0.000040254 0.000016539 -0.000079138 14 1 -0.000047636 -0.000011336 -0.000130872 15 1 -0.000064651 0.000024742 -0.000121380 16 1 0.000023264 0.000052563 -0.000069660 ------------------------------------------------------------------- Cartesian Forces: Max 0.006855605 RMS 0.001650486 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.003352( 1) 3 C 2 0.001527( 2) 1 0.008780( 16) 4 C 3 0.010519( 3) 2 0.042960( 17) 1 -0.020096( 30) 0 5 C 4 0.001477( 4) 3 0.042822( 18) 2 0.000507( 31) 0 6 C 5 -0.003352( 5) 4 0.008554( 19) 3 0.020242( 32) 0 7 H 1 -0.000056( 6) 2 -0.000874( 20) 3 0.001439( 33) 0 8 H 2 0.000059( 7) 1 -0.000008( 21) 6 0.000129( 34) 0 9 H 5 0.000059( 8) 4 -0.000043( 22) 3 0.000123( 35) 0 10 H 6 0.000063( 9) 5 -0.000628( 23) 4 0.001419( 36) 0 11 H 6 -0.000056( 10) 5 -0.000874( 24) 4 -0.001439( 37) 0 12 H 1 0.000063( 11) 2 -0.000628( 25) 3 -0.001419( 38) 0 13 H 3 -0.000081( 12) 2 0.000077( 26) 1 -0.000018( 39) 0 14 H 3 0.000004( 13) 2 -0.000258( 27) 1 -0.000103( 40) 0 15 H 4 0.000004( 14) 3 -0.000042( 28) 2 -0.000280( 41) 0 16 H 4 -0.000081( 15) 3 -0.000010( 29) 2 -0.000078( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.042959965 RMS 0.010681212 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29085 NET REACTION COORDINATE UP TO THIS POINT = 5.81482 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068999 1.463343 -0.749961 2 6 0 -0.925787 1.028190 0.482308 3 6 0 0.410544 0.796707 1.145649 4 6 0 1.071058 -0.603823 0.777196 5 6 0 0.236568 -1.436429 -0.166087 6 6 0 0.223714 -1.277682 -1.471073 7 1 0 -2.034089 1.560651 -1.209593 8 1 0 -1.796192 0.750063 1.049991 9 1 0 -0.428109 -2.150774 0.286836 10 1 0 0.853249 -0.558415 -1.961184 11 1 0 -0.426238 -1.848582 -2.106497 12 1 0 -0.225183 1.728258 -1.359604 13 1 0 0.301297 0.858689 2.221188 14 1 0 1.097943 1.579099 0.848075 15 1 0 2.035896 -0.409705 0.324859 16 1 0 1.251329 -1.155728 1.691233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314669 0.000000 3 C 2.495353 1.509764 0.000000 4 C 3.344432 2.595730 1.591704 0.000000 5 C 3.233279 2.801041 2.595730 1.509764 0.000000 6 C 3.115176 3.233279 3.344432 2.495353 1.314669 7 H 1.073372 2.091501 3.479512 4.274835 3.902214 8 H 2.068189 1.075743 2.209301 3.182538 3.223617 9 H 3.814122 3.223617 3.182538 2.209301 1.075743 10 H 3.041316 3.413640 3.418297 2.747404 2.091311 11 H 3.636231 3.902214 4.274835 3.479512 2.091501 12 H 1.074183 2.091311 2.747404 3.418297 3.413640 13 H 3.327318 2.134987 1.082848 2.194672 3.312225 14 H 2.694951 2.129031 1.083146 2.184238 3.296043 15 H 3.782053 3.296043 2.184238 1.083146 2.129031 16 H 4.266484 3.312225 2.194672 1.082848 2.134987 6 7 8 9 10 6 C 0.000000 7 H 3.636231 0.000000 8 H 3.814122 2.412336 0.000000 9 H 2.068189 4.311977 3.296804 0.000000 10 H 1.074183 3.659515 4.218866 3.038269 0.000000 11 H 1.073372 3.874595 4.311977 2.412336 1.822837 12 H 3.041316 1.822837 3.038269 4.218866 2.598805 13 H 4.266484 4.209161 2.404779 3.651112 4.450289 14 H 3.782053 3.747528 3.017298 4.068879 3.538471 15 H 2.694951 4.775105 4.068879 3.017298 2.578131 16 H 3.327318 5.156305 3.651112 2.404779 3.722285 11 12 13 14 15 11 H 0.000000 12 H 3.659515 0.000000 13 H 5.156305 3.722285 0.000000 14 H 4.775105 2.578131 1.743294 0.000000 15 H 3.747528 3.538471 2.865959 2.260277 0.000000 16 H 4.209161 4.450289 2.289386 2.865959 1.743294 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6414079 3.1712808 2.1611293 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7944436251 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=4687208. SCF Done: E(RHF) = -231.674221916 A.U. after 9 cycles Convg = 0.8968D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D+01 2.43D+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= 6.19D-01 1.53D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.76D-03 1.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D-05 8.41D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 6.70D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.18D-10 4.82D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.85D-15 1.58D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002121511 0.006021105 0.002505709 2 6 -0.000903519 0.000747773 0.000158554 3 6 -0.000287614 -0.000036912 -0.000942234 4 6 -0.000396535 0.000194039 -0.000881475 5 6 -0.000015810 -0.001134495 -0.000336635 6 6 0.003487535 -0.005872125 -0.000623174 7 1 -0.000192885 0.000668183 0.000344761 8 1 -0.000010490 -0.000134705 -0.000016802 9 1 -0.000108475 0.000073060 0.000037857 10 1 0.000414165 -0.000691897 -0.000115911 11 1 0.000427730 -0.000647749 -0.000001436 12 1 -0.000256011 0.000729122 0.000257932 13 1 0.000039845 0.000021354 -0.000074394 14 1 -0.000045077 -0.000006740 -0.000126463 15 1 -0.000058770 0.000022294 -0.000118824 16 1 0.000027424 0.000047691 -0.000067466 ------------------------------------------------------------------- Cartesian Forces: Max 0.006021105 RMS 0.001453674 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.003108( 1) 3 C 2 0.001300( 2) 1 0.007536( 16) 4 C 3 0.009102( 3) 2 0.037178( 17) 1 -0.017828( 30) 0 5 C 4 0.001214( 4) 3 0.036975( 18) 2 0.000587( 31) 0 6 C 5 -0.003108( 5) 4 0.007251( 19) 3 0.017961( 32) 0 7 H 1 -0.000044( 6) 2 -0.000755( 20) 3 0.001199( 33) 0 8 H 2 0.000045( 7) 1 -0.000086( 21) 6 0.000219( 34) 0 9 H 5 0.000045( 8) 4 -0.000006( 22) 3 0.000232( 35) 0 10 H 6 0.000052( 9) 5 -0.000656( 23) 4 0.001327( 36) 0 11 H 6 -0.000044( 10) 5 -0.000755( 24) 4 -0.001199( 37) 0 12 H 1 0.000052( 11) 2 -0.000656( 25) 3 -0.001327( 38) 0 13 H 3 -0.000077( 12) 2 0.000077( 26) 1 -0.000027( 39) 0 14 H 3 0.000007( 13) 2 -0.000250( 27) 1 -0.000094( 40) 0 15 H 4 0.000007( 14) 3 -0.000034( 28) 2 -0.000270( 41) 0 16 H 4 -0.000077( 15) 3 0.000000( 29) 2 -0.000081( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.037178194 RMS 0.009275618 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29082 NET REACTION COORDINATE UP TO THIS POINT = 6.10565 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.077225 1.487000 -0.740589 2 6 0 -0.929131 1.030422 0.483446 3 6 0 0.409459 0.796620 1.141890 4 6 0 1.069561 -0.603037 0.773667 5 6 0 0.236225 -1.440558 -0.166622 6 6 0 0.237397 -1.300481 -1.473922 7 1 0 -2.044139 1.591050 -1.194845 8 1 0 -1.797206 0.741710 1.049515 9 1 0 -0.434965 -2.146740 0.289619 10 1 0 0.874217 -0.589909 -1.967667 11 1 0 -0.407794 -1.878600 -2.107645 12 1 0 -0.235682 1.763483 -1.348534 13 1 0 0.303255 0.859810 2.217757 14 1 0 1.095830 1.579017 0.841931 15 1 0 2.033270 -0.408700 0.319000 16 1 0 1.252773 -1.153516 1.688089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314784 0.000000 3 C 2.496113 1.509979 0.000000 4 C 3.357069 2.597534 1.590711 0.000000 5 C 3.259630 2.808270 2.597534 1.509979 0.000000 6 C 3.167974 3.259630 3.357069 2.496113 1.314784 7 H 1.073358 2.091461 3.480172 4.287678 3.930388 8 H 2.068405 1.075799 2.209280 3.178488 3.221199 9 H 3.831174 3.221199 3.178488 2.209280 1.075799 10 H 3.102805 3.447534 3.436250 2.748317 2.091507 11 H 3.693812 3.930388 4.287678 3.480172 2.091461 12 H 1.074354 2.091507 2.748317 3.436250 3.447534 13 H 3.324290 2.134413 1.082941 2.193751 3.313828 14 H 2.689796 2.128364 1.083155 2.183279 3.297564 15 H 3.793625 3.297564 2.183279 1.083155 2.128364 16 H 4.277814 3.313828 2.193751 1.082941 2.134413 6 7 8 9 10 6 C 0.000000 7 H 3.693812 0.000000 8 H 3.831174 2.412366 0.000000 9 H 2.068405 4.331761 3.282725 0.000000 10 H 1.074354 3.724331 4.244184 3.038588 0.000000 11 H 1.073358 3.943260 4.331761 2.412366 1.823148 12 H 3.102805 1.823148 3.038588 4.244184 2.674632 13 H 4.277814 4.206047 2.406382 3.647195 4.466034 14 H 3.793625 3.742727 3.018912 4.065666 3.556289 15 H 2.689796 4.787065 4.065666 3.018912 2.570037 16 H 3.324290 5.168519 3.647195 2.406382 3.718267 11 12 13 14 15 11 H 0.000000 12 H 3.724331 0.000000 13 H 5.168519 3.718267 0.000000 14 H 4.787065 2.570037 1.743081 0.000000 15 H 3.742727 3.556289 2.864847 2.259041 0.000000 16 H 4.206047 4.466034 2.288146 2.864847 1.743081 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6623855 3.1177191 2.1424289 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3875549269 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=4687208. SCF Done: E(RHF) = -231.675124164 A.U. after 10 cycles Convg = 0.5172D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D+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= 6.14D-01 1.52D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-03 1.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.61D-05 8.74D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 6.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.96D-10 4.52D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.54D-15 1.54D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001821015 0.005302644 0.002329078 2 6 -0.000789888 0.000499340 0.000032562 3 6 -0.000235617 0.000006246 -0.000871595 4 6 -0.000317357 0.000179566 -0.000825997 5 6 -0.000146941 -0.000863942 -0.000326092 6 6 0.003125938 -0.005186707 -0.000430472 7 1 -0.000170889 0.000556913 0.000296251 8 1 0.000008509 -0.000174683 -0.000058354 9 1 -0.000133198 0.000125786 0.000020694 10 1 0.000396586 -0.000664177 -0.000078150 11 1 0.000351575 -0.000550901 0.000004806 12 1 -0.000240039 0.000685700 0.000276977 13 1 0.000038252 0.000024667 -0.000069659 14 1 -0.000042718 -0.000002418 -0.000120419 15 1 -0.000052906 0.000019185 -0.000114736 16 1 0.000029708 0.000042782 -0.000064893 ------------------------------------------------------------------- Cartesian Forces: Max 0.005302644 RMS 0.001285126 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.002902( 1) 3 C 2 0.001111( 2) 1 0.006497( 16) 4 C 3 0.007840( 3) 2 0.032133( 17) 1 -0.015879( 30) 0 5 C 4 0.000994( 4) 3 0.031873( 18) 2 0.000648( 31) 0 6 C 5 -0.002902( 5) 4 0.006168( 19) 3 0.015993( 32) 0 7 H 1 -0.000032( 6) 2 -0.000655( 20) 3 0.001001( 33) 0 8 H 2 0.000023( 7) 1 -0.000158( 21) 6 0.000299( 34) 0 9 H 5 0.000023( 8) 4 0.000030( 22) 3 0.000329( 35) 0 10 H 6 0.000032( 9) 5 -0.000678( 23) 4 0.001247( 36) 0 11 H 6 -0.000032( 10) 5 -0.000655( 24) 4 -0.001001( 37) 0 12 H 1 0.000032( 11) 2 -0.000678( 25) 3 -0.001247( 38) 0 13 H 3 -0.000072( 12) 2 0.000074( 26) 1 -0.000034( 39) 0 14 H 3 0.000009( 13) 2 -0.000240( 27) 1 -0.000084( 40) 0 15 H 4 0.000009( 14) 3 -0.000025( 28) 2 -0.000258( 41) 0 16 H 4 -0.000072( 15) 3 0.000007( 29) 2 -0.000082( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.032132626 RMS 0.008054588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29081 NET REACTION COORDINATE UP TO THIS POINT = 6.39646 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.085245 1.510434 -0.730909 2 6 0 -0.932326 1.031801 0.484189 3 6 0 0.408482 0.796692 1.137999 4 6 0 1.068225 -0.602205 0.769976 5 6 0 0.235280 -1.443951 -0.167134 6 6 0 0.251112 -1.323132 -1.476367 7 1 0 -2.053783 1.619440 -1.180491 8 1 0 -1.797888 0.730049 1.047420 9 1 0 -0.444330 -2.139989 0.292367 10 1 0 0.897236 -0.623247 -1.973603 11 1 0 -0.390627 -1.907060 -2.108247 12 1 0 -0.246076 1.800994 -1.335832 13 1 0 0.305312 0.861213 2.214177 14 1 0 1.093622 1.579159 0.835405 15 1 0 2.030673 -0.407732 0.312691 16 1 0 1.254459 -1.151324 1.684716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314891 0.000000 3 C 2.496691 1.510136 0.000000 4 C 3.369471 2.598818 1.589847 0.000000 5 C 3.284816 2.813694 2.598818 1.510136 0.000000 6 C 3.220350 3.284816 3.369471 2.496691 1.314891 7 H 1.073346 2.091446 3.480670 4.299647 3.956143 8 H 2.068650 1.075863 2.209233 3.172771 3.214838 9 H 3.844925 3.214838 3.172771 2.209233 1.075863 10 H 3.166562 3.482417 3.455022 2.748983 2.091667 11 H 3.749509 3.956143 4.299647 3.480670 2.091446 12 H 1.074505 2.091667 2.748983 3.455022 3.482417 13 H 3.320944 2.133941 1.083035 2.193021 3.315015 14 H 2.684311 2.127773 1.083160 2.182493 3.298641 15 H 3.804919 3.298641 2.182493 1.083160 2.127773 16 H 4.288871 3.315015 2.193021 1.083035 2.133941 6 7 8 9 10 6 C 0.000000 7 H 3.749509 0.000000 8 H 3.844925 2.412486 0.000000 9 H 2.068650 4.346603 3.261800 0.000000 10 H 1.074505 3.790407 4.268686 3.038903 0.000000 11 H 1.073346 4.007870 4.346603 2.412486 1.823430 12 H 3.166562 1.823430 3.038903 4.268686 2.755152 13 H 4.288871 4.202857 2.408729 3.641775 4.482354 14 H 3.804919 3.737863 3.021054 4.061065 3.574869 15 H 2.684311 4.798104 4.061065 3.021054 2.560911 16 H 3.320944 5.179866 3.641775 2.408729 3.713459 11 12 13 14 15 11 H 0.000000 12 H 3.790407 0.000000 13 H 5.179866 3.713459 0.000000 14 H 4.798104 2.560911 1.742955 0.000000 15 H 3.737863 3.574869 2.864042 2.258104 0.000000 16 H 4.202857 4.482354 2.287250 2.864042 1.742955 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6843977 3.0667384 2.1248110 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0100128213 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=4687208. SCF Done: E(RHF) = -231.675929952 A.U. after 10 cycles Convg = 0.4939D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D+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= 6.10D-01 1.51D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-03 1.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-05 8.93D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-07 6.84D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.74D-10 4.22D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-15 1.49D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001569219 0.004689017 0.002178185 2 6 -0.000685525 0.000276224 -0.000087694 3 6 -0.000184022 0.000036255 -0.000804380 4 6 -0.000248705 0.000173405 -0.000768298 5 6 -0.000264558 -0.000616380 -0.000322521 6 6 0.002813916 -0.004604833 -0.000266851 7 1 -0.000152845 0.000465702 0.000255281 8 1 0.000031939 -0.000204128 -0.000100027 9 1 -0.000147345 0.000176020 -0.000000017 10 1 0.000372895 -0.000644387 -0.000040570 11 1 0.000288925 -0.000471013 0.000008849 12 1 -0.000233899 0.000642237 0.000297916 13 1 0.000035821 0.000026644 -0.000065018 14 1 -0.000040535 0.000001436 -0.000113301 15 1 -0.000047293 0.000015766 -0.000109531 16 1 0.000030450 0.000038033 -0.000062022 ------------------------------------------------------------------- Cartesian Forces: Max 0.004689017 RMS 0.001143181 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.002731( 1) 3 C 2 0.000955( 2) 1 0.005636( 16) 4 C 3 0.006743( 3) 2 0.027806( 17) 1 -0.014210( 30) 0 5 C 4 0.000813( 4) 3 0.027502( 18) 2 0.000688( 31) 0 6 C 5 -0.002731( 5) 4 0.005282( 19) 3 0.014303( 32) 0 7 H 1 -0.000022( 6) 2 -0.000571( 20) 3 0.000838( 33) 0 8 H 2 -0.000006( 7) 1 -0.000222( 21) 6 0.000364( 34) 0 9 H 5 -0.000006( 8) 4 0.000065( 22) 3 0.000410( 35) 0 10 H 6 0.000005( 9) 5 -0.000696( 23) 4 0.001177( 36) 0 11 H 6 -0.000022( 10) 5 -0.000571( 24) 4 -0.000838( 37) 0 12 H 1 0.000005( 11) 2 -0.000696( 25) 3 -0.001177( 38) 0 13 H 3 -0.000068( 12) 2 0.000070( 26) 1 -0.000038( 39) 0 14 H 3 0.000010( 13) 2 -0.000229( 27) 1 -0.000073( 40) 0 15 H 4 0.000010( 14) 3 -0.000017( 28) 2 -0.000243( 41) 0 16 H 4 -0.000068( 15) 3 0.000014( 29) 2 -0.000079( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.027806314 RMS 0.007010962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29080 NET REACTION COORDINATE UP TO THIS POINT = 6.68727 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093063 1.533556 -0.720939 2 6 0 -0.935306 1.032254 0.484465 3 6 0 0.407647 0.796900 1.134011 4 6 0 1.067063 -0.601304 0.766170 5 6 0 0.233710 -1.446488 -0.167645 6 6 0 0.264787 -1.345584 -1.478386 7 1 0 -2.063051 1.645822 -1.166555 8 1 0 -1.798136 0.715114 1.043550 9 1 0 -0.456143 -2.130403 0.294949 10 1 0 0.922116 -0.658365 -1.978880 11 1 0 -0.374759 -1.933974 -2.108331 12 1 0 -0.256425 1.840573 -1.321457 13 1 0 0.307396 0.862857 2.210472 14 1 0 1.091342 1.579543 0.828611 15 1 0 2.028153 -0.406839 0.306031 16 1 0 1.256313 -1.149195 1.681139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314987 0.000000 3 C 2.497124 1.510239 0.000000 4 C 3.381606 2.599490 1.589060 0.000000 5 C 3.308643 2.817092 2.599490 1.510239 0.000000 6 C 3.272144 3.308643 3.381606 2.497124 1.314987 7 H 1.073337 2.091445 3.481036 4.310755 3.979361 8 H 2.068912 1.075932 2.209151 3.165322 3.204358 9 H 3.855164 3.204358 3.165322 2.209151 1.075932 10 H 3.232318 3.517994 3.474560 2.749466 2.091797 11 H 3.803233 3.979361 4.310755 3.481036 2.091445 12 H 1.074637 2.091797 2.749466 3.474560 3.517994 13 H 3.317271 2.133566 1.083129 2.192457 3.315711 14 H 2.678590 2.127267 1.083161 2.181876 3.299230 15 H 3.815992 3.299230 2.181876 1.083161 2.127267 16 H 4.299616 3.315711 2.192457 1.083129 2.133566 6 7 8 9 10 6 C 0.000000 7 H 3.803233 0.000000 8 H 3.855164 2.412667 0.000000 9 H 2.068912 4.356377 3.233931 0.000000 10 H 1.074637 3.857509 4.292004 3.039209 0.000000 11 H 1.073337 4.068441 4.356377 2.412667 1.823683 12 H 3.232318 1.823683 3.039209 4.292004 2.840045 13 H 4.299616 4.199566 2.411804 3.634807 4.499185 14 H 3.815992 3.732998 3.023660 4.055022 3.594283 15 H 2.678590 4.808313 4.055022 3.023660 2.550961 16 H 3.317271 5.190342 3.634807 2.411804 3.707875 11 12 13 14 15 11 H 0.000000 12 H 3.857509 0.000000 13 H 5.190342 3.707875 0.000000 14 H 4.808313 2.550961 1.742914 0.000000 15 H 3.732998 3.594283 2.863569 2.257525 0.000000 16 H 4.199566 4.499185 2.286698 2.863569 1.742914 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7073935 3.0185189 2.1083285 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6642264295 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=4687208. SCF Done: E(RHF) = -231.676656093 A.U. after 10 cycles Convg = 0.3846D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D+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= 6.05D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.61D-03 1.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-05 9.00D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 6.76D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.55D-10 4.09D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.01D-15 1.44D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001360767 0.004168654 0.002049853 2 6 -0.000593918 0.000090289 -0.000196665 3 6 -0.000137460 0.000056001 -0.000742026 4 6 -0.000191779 0.000171178 -0.000711725 5 6 -0.000361218 -0.000403120 -0.000326472 6 6 0.002545919 -0.004114950 -0.000129406 7 1 -0.000137366 0.000392220 0.000221145 8 1 0.000058552 -0.000221607 -0.000140226 9 1 -0.000150386 0.000221416 -0.000023675 10 1 0.000343367 -0.000630330 -0.000003398 11 1 0.000238854 -0.000405504 0.000011279 12 1 -0.000235850 0.000597822 0.000319706 13 1 0.000032753 0.000027387 -0.000060526 14 1 -0.000038480 0.000004696 -0.000105479 15 1 -0.000042063 0.000012292 -0.000103481 16 1 0.000029844 0.000033555 -0.000058904 ------------------------------------------------------------------- Cartesian Forces: Max 0.004168654 RMS 0.001025317 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.002591( 1) 3 C 2 0.000827( 2) 1 0.004925( 16) 4 C 3 0.005814( 3) 2 0.024163( 17) 1 -0.012786( 30) 0 5 C 4 0.000667( 4) 3 0.023827( 18) 2 0.000704( 31) 0 6 C 5 -0.002591( 5) 4 0.004569( 19) 3 0.012855( 32) 0 7 H 1 -0.000014( 6) 2 -0.000500( 20) 3 0.000707( 33) 0 8 H 2 -0.000041( 7) 1 -0.000278( 21) 6 0.000411( 34) 0 9 H 5 -0.000041( 8) 4 0.000098( 22) 3 0.000471( 35) 0 10 H 6 -0.000029( 9) 5 -0.000709( 23) 4 0.001114( 36) 0 11 H 6 -0.000014( 10) 5 -0.000500( 24) 4 -0.000707( 37) 0 12 H 1 -0.000029( 11) 2 -0.000709( 25) 3 -0.001114( 38) 0 13 H 3 -0.000063( 12) 2 0.000064( 26) 1 -0.000040( 39) 0 14 H 3 0.000010( 13) 2 -0.000216( 27) 1 -0.000063( 40) 0 15 H 4 0.000010( 14) 3 -0.000009( 28) 2 -0.000227( 41) 0 16 H 4 -0.000063( 15) 3 0.000018( 29) 2 -0.000075( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024163287 RMS 0.006133254 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29080 NET REACTION COORDINATE UP TO THIS POINT = 6.97807 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100695 1.556293 -0.710695 2 6 0 -0.938024 1.031800 0.484232 3 6 0 0.406967 0.797221 1.129958 4 6 0 1.066073 -0.600325 0.762290 5 6 0 0.231551 -1.448129 -0.168191 6 6 0 0.278356 -1.367799 -1.479969 7 1 0 -2.071973 1.670301 -1.153032 8 1 0 -1.797872 0.697202 1.037847 9 1 0 -0.470145 -2.118063 0.297204 10 1 0 0.948546 -0.695114 -1.983381 11 1 0 -0.360135 -1.959423 -2.107943 12 1 0 -0.266799 1.881861 -1.305428 13 1 0 0.309427 0.864681 2.206671 14 1 0 1.089021 1.580164 0.821678 15 1 0 2.025753 -0.406051 0.299142 16 1 0 1.258247 -1.147164 1.677393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315068 0.000000 3 C 2.497446 1.510295 0.000000 4 C 3.393460 2.599530 1.588313 0.000000 5 C 3.331027 2.818441 2.599530 1.510295 0.000000 6 C 3.323233 3.331027 3.393460 2.497446 1.315068 7 H 1.073332 2.091448 3.481300 4.321057 4.000092 8 H 2.069177 1.076003 2.209027 3.156214 3.189911 9 H 3.861910 3.189911 3.156214 2.209027 1.076003 10 H 3.299689 3.553941 3.494746 2.749819 2.091896 11 H 3.854995 4.000092 4.321057 3.481300 2.091448 12 H 1.074748 2.091896 2.749819 3.494746 3.553941 13 H 3.313276 2.133275 1.083225 2.192030 3.315890 14 H 2.672750 2.126849 1.083159 2.181418 3.299341 15 H 3.826910 3.299341 2.181418 1.083159 2.126849 16 H 4.310017 3.315890 2.192030 1.083225 2.133275 6 7 8 9 10 6 C 0.000000 7 H 3.854995 0.000000 8 H 3.861910 2.412882 0.000000 9 H 2.069177 4.361277 3.199552 0.000000 10 H 1.074748 3.925329 4.313835 3.039496 0.000000 11 H 1.073332 4.125183 4.361277 2.412882 1.823907 12 H 3.299689 1.823907 3.039496 4.313835 2.928735 13 H 4.310017 4.196152 2.415555 3.626371 4.516412 14 H 3.826910 3.728201 3.026631 4.047586 3.614551 15 H 2.672750 4.817821 4.047586 3.026631 2.540442 16 H 3.313276 5.199978 3.626371 2.415555 3.701558 11 12 13 14 15 11 H 0.000000 12 H 3.925329 0.000000 13 H 5.199978 3.701558 0.000000 14 H 4.817821 2.540442 1.742954 0.000000 15 H 3.728201 3.614551 2.863425 2.257334 0.000000 16 H 4.196152 4.516412 2.286464 2.863425 1.742954 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7313767 2.9730667 2.0929471 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3506333475 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=4687208. SCF Done: E(RHF) = -231.677316719 A.U. after 10 cycles Convg = 0.2827D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+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= 6.01D-01 1.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-03 1.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-05 8.94D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-07 6.60D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.36D-10 4.15D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.80D-15 1.38D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001190483 0.003729059 0.001940044 2 6 -0.000515986 -0.000051875 -0.000290695 3 6 -0.000098756 0.000067656 -0.000685053 4 6 -0.000146949 0.000169842 -0.000658170 5 6 -0.000432009 -0.000229939 -0.000337540 6 6 0.002315439 -0.003704780 -0.000015658 7 1 -0.000123620 0.000334081 0.000193232 8 1 0.000086080 -0.000226955 -0.000176763 9 1 -0.000143263 0.000259335 -0.000048829 10 1 0.000309121 -0.000618927 0.000032247 11 1 0.000200046 -0.000352209 0.000012682 12 1 -0.000243126 0.000552039 0.000340306 13 1 0.000029176 0.000026995 -0.000056235 14 1 -0.000036451 0.000007281 -0.000097208 15 1 -0.000037256 0.000008988 -0.000096759 16 1 0.000028037 0.000029409 -0.000055600 ------------------------------------------------------------------- Cartesian Forces: Max 0.003729059 RMS 0.000928116 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.002474( 1) 3 C 2 0.000723( 2) 1 0.004340( 16) 4 C 3 0.005044( 3) 2 0.021147( 17) 1 -0.011567( 30) 0 5 C 4 0.000551( 4) 3 0.020794( 18) 2 0.000695( 31) 0 6 C 5 -0.002474( 5) 4 0.004005( 19) 3 0.011610( 32) 0 7 H 1 -0.000009( 6) 2 -0.000441( 20) 3 0.000603( 33) 0 8 H 2 -0.000079( 7) 1 -0.000322( 21) 6 0.000438( 34) 0 9 H 5 -0.000079( 8) 4 0.000129( 22) 3 0.000510( 35) 0 10 H 6 -0.000066( 9) 5 -0.000714( 23) 4 0.001054( 36) 0 11 H 6 -0.000009( 10) 5 -0.000441( 24) 4 -0.000603( 37) 0 12 H 1 -0.000066( 11) 2 -0.000714( 25) 3 -0.001054( 38) 0 13 H 3 -0.000059( 12) 2 0.000057( 26) 1 -0.000040( 39) 0 14 H 3 0.000010( 13) 2 -0.000201( 27) 1 -0.000053( 40) 0 15 H 4 0.000010( 14) 3 -0.000002( 28) 2 -0.000210( 41) 0 16 H 4 -0.000059( 15) 3 0.000020( 29) 2 -0.000069( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.021146913 RMS 0.005405260 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29081 NET REACTION COORDINATE UP TO THIS POINT = 7.26888 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108171 1.578606 -0.700196 2 6 0 -0.940460 1.030548 0.483478 3 6 0 0.406434 0.797627 1.125869 4 6 0 1.065235 -0.599272 0.758371 5 6 0 0.228896 -1.448914 -0.168821 6 6 0 0.291766 -1.389773 -1.481121 7 1 0 -2.080594 1.693094 -1.139879 8 1 0 -1.797048 0.676833 1.030353 9 1 0 -0.485920 -2.103239 0.298969 10 1 0 0.976137 -0.733280 -1.987013 11 1 0 -0.346615 -1.983576 -2.107142 12 1 0 -0.277279 1.924420 -1.287823 13 1 0 0.311326 0.866613 2.202801 14 1 0 1.086689 1.581000 0.814736 15 1 0 2.023501 -0.405385 0.292156 16 1 0 1.260159 -1.145260 1.673516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315135 0.000000 3 C 2.497693 1.510311 0.000000 4 C 3.405035 2.598978 1.587577 0.000000 5 C 3.352012 2.817910 2.598978 1.510311 0.000000 6 C 3.373566 3.352012 3.405035 2.497693 1.315135 7 H 1.073329 2.091450 3.481491 4.330650 4.018571 8 H 2.069432 1.076072 2.208857 3.145645 3.171950 9 H 3.865425 3.171950 3.145645 2.208857 1.076072 10 H 3.368242 3.589952 3.515433 2.750096 2.091967 11 H 3.904947 4.018571 4.330650 3.481491 2.091450 12 H 1.074836 2.091967 2.750096 3.515433 3.589952 13 H 3.308973 2.133053 1.083323 2.191706 3.315577 14 H 2.666915 2.126514 1.083154 2.181106 3.299026 15 H 3.837754 3.299026 2.181106 1.083154 2.126514 16 H 4.320062 3.315577 2.191706 1.083323 2.133053 6 7 8 9 10 6 C 0.000000 7 H 3.904947 0.000000 8 H 3.865425 2.413109 0.000000 9 H 2.069432 4.361813 3.159554 0.000000 10 H 1.074836 3.993561 4.333991 3.039755 0.000000 11 H 1.073329 4.178539 4.361813 2.413109 1.824101 12 H 3.368242 1.824101 3.039755 4.333991 3.020478 13 H 4.320062 4.192597 2.419895 3.616655 4.533892 14 H 3.837754 3.723542 3.029843 4.038902 3.635645 15 H 2.666915 4.826793 4.038902 3.029843 2.529644 16 H 3.308973 5.208846 3.616655 2.419895 3.694573 11 12 13 14 15 11 H 0.000000 12 H 3.993561 0.000000 13 H 5.208846 3.694573 0.000000 14 H 4.826793 2.529644 1.743061 0.000000 15 H 3.723542 3.635645 2.863579 2.257528 0.000000 16 H 4.192597 4.533892 2.286494 2.863579 1.743061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7564087 2.9302026 2.0785426 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0674686422 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=4687208. SCF Done: E(RHF) = -231.677922931 A.U. after 10 cycles Convg = 0.2540D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D+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= 5.97D-01 1.48D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.50D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-05 8.79D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-07 6.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.19D-10 4.21D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-12 2.12D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.62D-15 1.33D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001052818 0.003356994 0.001844524 2 6 -0.000451003 -0.000148422 -0.000367988 3 6 -0.000069157 0.000073063 -0.000633386 4 6 -0.000113668 0.000167444 -0.000608556 5 6 -0.000474760 -0.000098049 -0.000354736 6 6 0.002115636 -0.003361287 0.000077072 7 1 -0.000111329 0.000288808 0.000170861 8 1 0.000111754 -0.000221176 -0.000207396 9 1 -0.000128096 0.000287394 -0.000073601 10 1 0.000271926 -0.000606905 0.000064864 11 1 0.000170744 -0.000309292 0.000013512 12 1 -0.000252466 0.000504997 0.000357385 13 1 0.000025213 0.000025614 -0.000052179 14 1 -0.000034330 0.000009161 -0.000088689 15 1 -0.000032855 0.000006034 -0.000089512 16 1 0.000025210 0.000025621 -0.000052177 ------------------------------------------------------------------- Cartesian Forces: Max 0.003361287 RMS 0.000847577 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.002373( 1) 3 C 2 0.000637( 2) 1 0.003855( 16) 4 C 3 0.004420( 3) 2 0.018682( 17) 1 -0.010514( 30) 0 5 C 4 0.000463( 4) 3 0.018328( 18) 2 0.000662( 31) 0 6 C 5 -0.002373( 5) 4 0.003566( 19) 3 0.010531( 32) 0 7 H 1 -0.000005( 6) 2 -0.000393( 20) 3 0.000522( 33) 0 8 H 2 -0.000116( 7) 1 -0.000352( 21) 6 0.000445( 34) 0 9 H 5 -0.000116( 8) 4 0.000155( 22) 3 0.000527( 35) 0 10 H 6 -0.000105( 9) 5 -0.000711( 23) 4 0.000995( 36) 0 11 H 6 -0.000005( 10) 5 -0.000393( 24) 4 -0.000522( 37) 0 12 H 1 -0.000105( 11) 2 -0.000711( 25) 3 -0.000995( 38) 0 13 H 3 -0.000054( 12) 2 0.000049( 26) 1 -0.000038( 39) 0 14 H 3 0.000009( 13) 2 -0.000186( 27) 1 -0.000044( 40) 0 15 H 4 0.000009( 14) 3 0.000003( 28) 2 -0.000193( 41) 0 16 H 4 -0.000054( 15) 3 0.000022( 29) 2 -0.000061( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.018682303 RMS 0.004806825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29082 NET REACTION COORDINATE UP TO THIS POINT = 7.55970 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.115536 1.600501 -0.689451 2 6 0 -0.942616 1.028671 0.482226 3 6 0 0.406023 0.798094 1.121763 4 6 0 1.064517 -0.598155 0.754436 5 6 0 0.225871 -1.448949 -0.169588 6 6 0 0.304991 -1.411537 -1.481861 7 1 0 -2.088971 1.714510 -1.127013 8 1 0 -1.795661 0.654664 1.021202 9 1 0 -0.502958 -2.086339 0.300096 10 1 0 1.004474 -0.772615 -1.989715 11 1 0 -0.333995 -2.006680 -2.105988 12 1 0 -0.287945 1.967787 -1.268767 13 1 0 0.313023 0.868572 2.198882 14 1 0 1.084377 1.582017 0.807903 15 1 0 2.021415 -0.404847 0.285196 16 1 0 1.261950 -1.143499 1.669545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315188 0.000000 3 C 2.497898 1.510297 0.000000 4 C 3.416362 2.597930 1.586838 0.000000 5 C 3.371762 2.815816 2.597930 1.510297 0.000000 6 C 3.423184 3.371762 3.416362 2.497898 1.315188 7 H 1.073328 2.091449 3.481638 4.339672 4.035174 8 H 2.069665 1.076133 2.208641 3.133901 3.151152 9 H 3.866167 3.151152 3.133901 2.208641 1.076133 10 H 3.437559 3.625780 3.536462 2.750346 2.092011 11 H 3.953371 4.035174 4.339672 3.481638 2.091449 12 H 1.074901 2.092011 2.750346 3.536462 3.625780 13 H 3.304387 2.132878 1.083422 2.191451 3.314838 14 H 2.661207 2.126254 1.083147 2.180918 3.298374 15 H 3.848613 3.298374 2.180918 1.083147 2.126254 16 H 4.329762 3.314838 2.191451 1.083422 2.132878 6 7 8 9 10 6 C 0.000000 7 H 3.953371 0.000000 8 H 3.866167 2.413324 0.000000 9 H 2.069665 4.358731 3.115152 0.000000 10 H 1.074901 4.061951 4.352413 3.039976 0.000000 11 H 1.073328 4.229136 4.358731 2.413324 1.824263 12 H 3.437559 1.824263 3.039976 4.352413 3.114469 13 H 4.329762 4.188886 2.424714 3.605928 4.551477 14 H 3.848613 3.719084 3.033166 4.029185 3.657504 15 H 2.661207 4.835419 4.029185 3.033166 2.518857 16 H 3.304387 5.217051 3.605928 2.424714 3.687008 11 12 13 14 15 11 H 0.000000 12 H 4.061951 0.000000 13 H 5.217051 3.687008 0.000000 14 H 4.835419 2.518857 1.743219 0.000000 15 H 3.719084 3.657504 2.863982 2.258072 0.000000 16 H 4.188886 4.551477 2.286720 2.863982 1.743219 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7826014 2.8895937 2.0649196 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8110562918 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=4687208. SCF Done: E(RHF) = -231.678482774 A.U. after 10 cycles Convg = 0.2632D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+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= 5.92D-01 1.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.44D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-05 8.56D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-07 6.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-10 4.26D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-15 1.33D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000941821 0.003039281 0.001759241 2 6 -0.000397521 -0.000201373 -0.000428151 3 6 -0.000048671 0.000073855 -0.000586645 4 6 -0.000090680 0.000162930 -0.000563211 5 6 -0.000489924 -0.000005445 -0.000376606 6 6 0.001940006 -0.003071247 0.000151677 7 1 -0.000100537 0.000253934 0.000153249 8 1 0.000133036 -0.000206129 -0.000230400 9 1 -0.000107575 0.000304054 -0.000096181 10 1 0.000233772 -0.000591504 0.000093089 11 1 0.000148969 -0.000275110 0.000014068 12 1 -0.000260810 0.000457190 0.000368981 13 1 0.000021020 0.000023447 -0.000048379 14 1 -0.000032037 0.000010352 -0.000080119 15 1 -0.000028836 0.000003565 -0.000081905 16 1 0.000021608 0.000022199 -0.000048708 ------------------------------------------------------------------- Cartesian Forces: Max 0.003071247 RMS 0.000779649 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.002281( 1) 3 C 2 0.000566( 2) 1 0.003450( 16) 4 C 3 0.003922( 3) 2 0.016683( 17) 1 -0.009591( 30) 0 5 C 4 0.000396( 4) 3 0.016341( 18) 2 0.000606( 31) 0 6 C 5 -0.002281( 5) 4 0.003226( 19) 3 0.009581( 32) 0 7 H 1 -0.000004( 6) 2 -0.000353( 20) 3 0.000459( 33) 0 8 H 2 -0.000149( 7) 1 -0.000370( 21) 6 0.000434( 34) 0 9 H 5 -0.000149( 8) 4 0.000176( 22) 3 0.000522( 35) 0 10 H 6 -0.000140( 9) 5 -0.000699( 23) 4 0.000933( 36) 0 11 H 6 -0.000004( 10) 5 -0.000353( 24) 4 -0.000459( 37) 0 12 H 1 -0.000140( 11) 2 -0.000699( 25) 3 -0.000933( 38) 0 13 H 3 -0.000050( 12) 2 0.000041( 26) 1 -0.000035( 39) 0 14 H 3 0.000009( 13) 2 -0.000171( 27) 1 -0.000036( 40) 0 15 H 4 0.000009( 14) 3 0.000007( 28) 2 -0.000175( 41) 0 16 H 4 -0.000050( 15) 3 0.000021( 29) 2 -0.000052( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.016683289 RMS 0.004315756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29085 NET REACTION COORDINATE UP TO THIS POINT = 7.85055 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.122841 1.622024 -0.678461 2 6 0 -0.944518 1.026380 0.480519 3 6 0 0.405696 0.798597 1.117647 4 6 0 1.063880 -0.596993 0.750494 5 6 0 0.222623 -1.448386 -0.170545 6 6 0 0.318031 -1.433152 -1.482219 7 1 0 -2.097172 1.734911 -1.114316 8 1 0 -1.793745 0.631398 1.010589 9 1 0 -0.520731 -2.067857 0.300466 10 1 0 1.033174 -0.812872 -1.991461 11 1 0 -0.322035 -2.029030 -2.104537 12 1 0 -0.298863 2.011534 -1.248413 13 1 0 0.314465 0.870488 2.194926 14 1 0 1.082110 1.583171 0.801266 15 1 0 2.019496 -0.404432 0.278366 16 1 0 1.263533 -1.141885 1.665509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315228 0.000000 3 C 2.498092 1.510264 0.000000 4 C 3.427491 2.596515 1.586089 0.000000 5 C 3.390526 2.812574 2.596515 1.510264 0.000000 6 C 3.472210 3.390526 3.427491 2.498092 1.315228 7 H 1.073329 2.091441 3.481766 4.348280 4.050374 8 H 2.069865 1.076183 2.208383 3.121315 3.128309 9 H 3.864719 3.128309 3.121315 2.208383 1.076183 10 H 3.507291 3.661256 3.557683 2.750611 2.092034 11 H 4.000648 4.050374 4.348280 3.481766 2.091441 12 H 1.074944 2.092034 2.750611 3.557683 3.661256 13 H 3.299546 2.132729 1.083523 2.191234 3.313769 14 H 2.655731 2.126057 1.083138 2.180831 3.297495 15 H 3.859575 3.297495 2.180831 1.083138 2.126057 16 H 4.339144 3.313769 2.191234 1.083523 2.132729 6 7 8 9 10 6 C 0.000000 7 H 4.000648 0.000000 8 H 3.864719 2.413510 0.000000 9 H 2.069865 4.352910 3.067706 0.000000 10 H 1.074944 4.130333 4.369175 3.040154 0.000000 11 H 1.073329 4.277722 4.352910 2.413510 1.824396 12 H 3.507291 1.824396 3.040154 4.369175 3.209940 13 H 4.339144 4.185009 2.429890 3.594496 4.569035 14 H 3.859575 3.714877 3.036483 4.018694 3.680045 15 H 2.655731 4.843894 4.018694 3.036483 2.508339 16 H 3.299546 5.224722 3.594496 2.429890 3.678960 11 12 13 14 15 11 H 0.000000 12 H 4.130333 0.000000 13 H 5.224722 3.678960 0.000000 14 H 4.843894 2.508339 1.743412 0.000000 15 H 3.714877 3.680045 2.864569 2.258911 0.000000 16 H 4.185009 4.569035 2.287063 2.864569 1.743412 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8101083 2.8508067 2.0518408 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5763899251 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=4687208. SCF Done: E(RHF) = -231.679001712 A.U. after 10 cycles Convg = 0.2730D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+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= 5.88D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.39D-03 1.64D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-05 8.25D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-07 5.78D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-10 4.29D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-15 1.32D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000851402 0.002763624 0.001680578 2 6 -0.000354065 -0.000215522 -0.000471753 3 6 -0.000036466 0.000071447 -0.000544327 4 6 -0.000076307 0.000155925 -0.000522102 5 6 -0.000480144 0.000051811 -0.000401423 6 6 0.001782869 -0.002821995 0.000211107 7 1 -0.000091328 0.000227134 0.000139546 8 1 0.000148229 -0.000184068 -0.000244950 9 1 -0.000084299 0.000308977 -0.000115239 10 1 0.000196411 -0.000570951 0.000116060 11 1 0.000132803 -0.000248106 0.000014519 12 1 -0.000265881 0.000409278 0.000373940 13 1 0.000016786 0.000020732 -0.000044853 14 1 -0.000029546 0.000010898 -0.000071703 15 1 -0.000025187 0.000001656 -0.000074135 16 1 0.000017527 0.000019160 -0.000045266 ------------------------------------------------------------------- Cartesian Forces: Max 0.002821995 RMS 0.000720708 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.002194( 1) 3 C 2 0.000507( 2) 1 0.003102( 16) 4 C 3 0.003527( 3) 2 0.015060( 17) 1 -0.008766( 30) 0 5 C 4 0.000348( 4) 3 0.014743( 18) 2 0.000532( 31) 0 6 C 5 -0.002194( 5) 4 0.002960( 19) 3 0.008731( 32) 0 7 H 1 -0.000004( 6) 2 -0.000322( 20) 3 0.000411( 33) 0 8 H 2 -0.000176( 7) 1 -0.000376( 21) 6 0.000407( 34) 0 9 H 5 -0.000176( 8) 4 0.000192( 22) 3 0.000498( 35) 0 10 H 6 -0.000170( 9) 5 -0.000677( 23) 4 0.000868( 36) 0 11 H 6 -0.000004( 10) 5 -0.000322( 24) 4 -0.000411( 37) 0 12 H 1 -0.000170( 11) 2 -0.000677( 25) 3 -0.000868( 38) 0 13 H 3 -0.000047( 12) 2 0.000032( 26) 1 -0.000031( 39) 0 14 H 3 0.000008( 13) 2 -0.000154( 27) 1 -0.000030( 40) 0 15 H 4 0.000008( 14) 3 0.000010( 28) 2 -0.000158( 41) 0 16 H 4 -0.000047( 15) 3 0.000020( 29) 2 -0.000042( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.015060383 RMS 0.003909895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29086 NET REACTION COORDINATE UP TO THIS POINT = 8.14141 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130134 1.643244 -0.667220 2 6 0 -0.946210 1.023896 0.478417 3 6 0 0.405412 0.799118 1.113521 4 6 0 1.063280 -0.595805 0.746543 5 6 0 0.219295 -1.447403 -0.171735 6 6 0 0.330905 -1.454694 -1.482229 7 1 0 -2.105270 1.754668 -1.101653 8 1 0 -1.791374 0.607722 0.998750 9 1 0 -0.538741 -2.048319 0.299996 10 1 0 1.061901 -0.853803 -1.992255 11 1 0 -0.310483 -2.050937 -2.102835 12 1 0 -0.310073 2.055284 -1.226929 13 1 0 0.315615 0.872297 2.190936 14 1 0 1.079909 1.584416 0.794885 15 1 0 2.017737 -0.404123 0.271738 16 1 0 1.264843 -1.140412 1.661431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315258 0.000000 3 C 2.498297 1.510220 0.000000 4 C 3.438479 2.594875 1.585331 0.000000 5 C 3.408602 2.808633 2.594875 1.510220 0.000000 6 C 3.520809 3.408602 3.438479 2.498297 1.315258 7 H 1.073330 2.091427 3.481895 4.356634 4.064678 8 H 2.070025 1.076220 2.208092 3.108237 3.104250 9 H 3.861721 3.104250 3.108237 2.208092 1.076220 10 H 3.577147 3.696279 3.578962 2.750923 2.092042 11 H 4.047196 4.064678 4.356634 3.481895 2.091427 12 H 1.074966 2.092042 2.750923 3.578962 3.696279 13 H 3.294482 2.132583 1.083625 2.191027 3.312477 14 H 2.650566 2.125910 1.083129 2.180821 3.296504 15 H 3.870717 3.296504 2.180821 1.083129 2.125910 16 H 4.348249 3.312477 2.191027 1.083625 2.132583 6 7 8 9 10 6 C 0.000000 7 H 4.047196 0.000000 8 H 3.861721 2.413650 0.000000 9 H 2.070025 4.345266 3.018592 0.000000 10 H 1.074966 4.198603 4.384444 3.040286 0.000000 11 H 1.073330 4.325073 4.345266 2.413650 1.824500 12 H 3.577147 1.824500 3.040286 4.384444 3.306179 13 H 4.348249 4.180958 2.435305 3.582677 4.586442 14 H 3.870717 3.710957 3.039697 4.007705 3.703159 15 H 2.650566 4.852398 4.007705 3.039697 2.498299 16 H 3.294482 5.231995 3.582677 2.435305 3.670524 11 12 13 14 15 11 H 0.000000 12 H 4.198603 0.000000 13 H 5.231995 3.670524 0.000000 14 H 4.852398 2.498299 1.743622 0.000000 15 H 3.710957 3.703159 2.865273 2.259976 0.000000 16 H 4.180958 4.586442 2.287445 2.865273 1.743622 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8391031 2.8133785 2.0390621 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3579002485 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=4687208. SCF Done: E(RHF) = -231.679483110 A.U. after 10 cycles Convg = 0.2823D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+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= 5.83D-01 1.45D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.33D-03 1.64D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-05 7.89D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-07 5.84D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.73D-10 4.32D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-15 1.32D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000775911 0.002519428 0.001605287 2 6 -0.000319289 -0.000197518 -0.000499737 3 6 -0.000031227 0.000067014 -0.000505916 4 6 -0.000068730 0.000146535 -0.000484996 5 6 -0.000449574 0.000078732 -0.000427061 6 6 0.001639568 -0.002602272 0.000257865 7 1 -0.000083660 0.000206326 0.000128908 8 1 0.000156567 -0.000157376 -0.000251035 9 1 -0.000060510 0.000302906 -0.000129943 10 1 0.000161257 -0.000544471 0.000133378 11 1 0.000120591 -0.000226761 0.000014971 12 1 -0.000266264 0.000362029 0.000371861 13 1 0.000012710 0.000017716 -0.000041604 14 1 -0.000026889 0.000010872 -0.000063642 15 1 -0.000021916 0.000000327 -0.000066416 16 1 0.000013277 0.000016514 -0.000041920 ------------------------------------------------------------------- Cartesian Forces: Max 0.002602272 RMS 0.000667846 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.002106( 1) 3 C 2 0.000456( 2) 1 0.002795( 16) 4 C 3 0.003215( 3) 2 0.013728( 17) 1 -0.008012( 30) 0 5 C 4 0.000313( 4) 3 0.013443( 18) 2 0.000445( 31) 0 6 C 5 -0.002106( 5) 4 0.002744( 19) 3 0.007953( 32) 0 7 H 1 -0.000004( 6) 2 -0.000297( 20) 3 0.000373( 33) 0 8 H 2 -0.000194( 7) 1 -0.000370( 21) 6 0.000368( 34) 0 9 H 5 -0.000194( 8) 4 0.000202( 22) 3 0.000459( 35) 0 10 H 6 -0.000193( 9) 5 -0.000647( 23) 4 0.000799( 36) 0 11 H 6 -0.000004( 10) 5 -0.000297( 24) 4 -0.000373( 37) 0 12 H 1 -0.000193( 11) 2 -0.000647( 25) 3 -0.000799( 38) 0 13 H 3 -0.000043( 12) 2 0.000024( 26) 1 -0.000026( 39) 0 14 H 3 0.000007( 13) 2 -0.000139( 27) 1 -0.000024( 40) 0 15 H 4 0.000007( 14) 3 0.000012( 28) 2 -0.000141( 41) 0 16 H 4 -0.000043( 15) 3 0.000018( 29) 2 -0.000033( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.013728270 RMS 0.003568944 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29086 NET REACTION COORDINATE UP TO THIS POINT = 8.43227 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137456 1.664244 -0.655722 2 6 0 -0.947745 1.021431 0.475988 3 6 0 0.405124 0.799641 1.109372 4 6 0 1.062678 -0.594612 0.742570 5 6 0 0.216022 -1.446182 -0.173194 6 6 0 0.343649 -1.476242 -1.481925 7 1 0 -2.113332 1.774131 -1.088887 8 1 0 -1.788653 0.584256 0.985939 9 1 0 -0.556554 -2.028243 0.298640 10 1 0 1.090385 -0.895170 -1.992124 11 1 0 -0.299103 -2.072699 -2.100915 12 1 0 -0.321583 2.098718 -1.204489 13 1 0 0.316460 0.873955 2.186908 14 1 0 1.077785 1.585709 0.788786 15 1 0 2.016117 -0.403899 0.265358 16 1 0 1.265833 -1.139062 1.657321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315282 0.000000 3 C 2.498530 1.510173 0.000000 4 C 3.449383 2.593156 1.584570 0.000000 5 C 3.426294 2.804444 2.593156 1.510173 0.000000 6 C 3.569164 3.426294 3.449383 2.498530 1.315282 7 H 1.073331 2.091407 3.482039 4.364884 4.078578 8 H 2.070141 1.076242 2.207778 3.095003 3.079772 9 H 3.857812 3.079772 3.095003 2.207778 1.076242 10 H 3.646895 3.730805 3.600173 2.751301 2.092040 11 H 4.093428 4.078578 4.364884 3.482039 2.091407 12 H 1.074971 2.092040 2.751301 3.600173 3.730805 13 H 3.289221 2.132419 1.083728 2.190808 3.311073 14 H 2.645764 2.125800 1.083120 2.180863 3.295513 15 H 3.882091 3.295513 2.180863 1.083120 2.125800 16 H 4.357120 3.311073 2.190808 1.083728 2.132419 6 7 8 9 10 6 C 0.000000 7 H 4.093428 0.000000 8 H 3.857812 2.413736 0.000000 9 H 2.070141 4.336685 2.969107 0.000000 10 H 1.074971 4.266709 4.398457 3.040373 0.000000 11 H 1.073331 4.371924 4.336685 2.413736 1.824578 12 H 3.646895 1.824578 3.040373 4.398457 3.402557 13 H 4.357120 4.176726 2.440851 3.570779 4.603593 14 H 3.882091 3.707342 3.042736 3.996494 3.726712 15 H 2.645764 4.861084 3.996494 3.042736 2.488886 16 H 3.289221 5.238999 3.570779 2.440851 3.661791 11 12 13 14 15 11 H 0.000000 12 H 4.266709 0.000000 13 H 5.238999 3.661791 0.000000 14 H 4.861084 2.488886 1.743832 0.000000 15 H 3.707342 3.726712 2.866024 2.261191 0.000000 16 H 4.176726 4.603593 2.287796 2.866024 1.743832 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8697659 2.7768649 2.0263558 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1500174323 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=4687208. SCF Done: E(RHF) = -231.679928953 A.U. after 10 cycles Convg = 0.2876D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+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= 5.77D-01 1.44D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-03 1.65D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-05 7.82D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-07 5.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-10 4.33D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-12 2.05D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.17D-15 1.31D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.59 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 -0.000710448 0.002298031 0.001530685 2 6 -0.000291984 -0.000155021 -0.000513409 3 6 -0.000031398 0.000061497 -0.000470894 4 6 -0.000066143 0.000135168 -0.000451512 5 6 -0.000403265 0.000080935 -0.000451333 6 6 0.001506475 -0.002402657 0.000294024 7 1 -0.000077313 0.000189712 0.000120553 8 1 0.000158167 -0.000128323 -0.000249356 9 1 -0.000037922 0.000287458 -0.000139972 10 1 0.000129290 -0.000512209 0.000145090 11 1 0.000111014 -0.000209610 0.000015499 12 1 -0.000261411 0.000316221 0.000363034 13 1 0.000008973 0.000014626 -0.000038622 14 1 -0.000024140 0.000010362 -0.000056111 15 1 -0.000019039 -0.000000454 -0.000058956 16 1 0.000009144 0.000014265 -0.000038717 ------------------------------------------------------------------- Cartesian Forces: Max 0.002402657 RMS 0.000618936 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.002014( 1) 3 C 2 0.000412( 2) 1 0.002515( 16) 4 C 3 0.002963( 3) 2 0.012610( 17) 1 -0.007309( 30) 0 5 C 4 0.000287( 4) 3 0.012364( 18) 2 0.000352( 31) 0 6 C 5 -0.002014( 5) 4 0.002560( 19) 3 0.007230( 32) 0 7 H 1 -0.000004( 6) 2 -0.000277( 20) 3 0.000343( 33) 0 8 H 2 -0.000204( 7) 1 -0.000356( 21) 6 0.000320( 34) 0 9 H 5 -0.000204( 8) 4 0.000207( 22) 3 0.000410( 35) 0 10 H 6 -0.000207( 9) 5 -0.000610( 23) 4 0.000727( 36) 0 11 H 6 -0.000004( 10) 5 -0.000277( 24) 4 -0.000343( 37) 0 12 H 1 -0.000207( 11) 2 -0.000610( 25) 3 -0.000727( 38) 0 13 H 3 -0.000040( 12) 2 0.000016( 26) 1 -0.000021( 39) 0 14 H 3 0.000006( 13) 2 -0.000123( 27) 1 -0.000020( 40) 0 15 H 4 0.000006( 14) 3 0.000012( 28) 2 -0.000125( 41) 0 16 H 4 -0.000040( 15) 3 0.000016( 29) 2 -0.000024( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.012609790 RMS 0.003275272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29087 NET REACTION COORDINATE UP TO THIS POINT = 8.72315 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.144837 1.685104 -0.643959 2 6 0 -0.949183 1.019175 0.473305 3 6 0 0.404793 0.800158 1.105183 4 6 0 1.062033 -0.593431 0.738556 5 6 0 0.212917 -1.444902 -0.174947 6 6 0 0.356304 -1.497865 -1.481337 7 1 0 -2.121415 1.793610 -1.075891 8 1 0 -1.785706 0.561531 0.972409 9 1 0 -0.573818 -2.008117 0.296384 10 1 0 1.118420 -0.936745 -1.991110 11 1 0 -0.287680 -2.094579 -2.098800 12 1 0 -0.333369 2.141579 -1.181261 13 1 0 0.317003 0.875430 2.182829 14 1 0 1.075743 1.587009 0.782968 15 1 0 2.014610 -0.403733 0.259242 16 1 0 1.266483 -1.137814 1.653183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315302 0.000000 3 C 2.498796 1.510129 0.000000 4 C 3.460253 2.591495 1.583815 0.000000 5 C 3.443895 2.800425 2.591495 1.510129 0.000000 6 C 3.617447 3.443895 3.460253 2.498796 1.315302 7 H 1.073332 2.091384 3.482206 4.373160 4.092526 8 H 2.070212 1.076251 2.207455 3.081922 3.055601 9 H 3.853594 3.055601 3.081922 2.207455 1.076251 10 H 3.716348 3.764830 3.621205 2.751749 2.092034 11 H 4.139720 4.092526 4.373160 3.482206 2.091384 12 H 1.074962 2.092034 2.751749 3.621205 3.764830 13 H 3.283790 2.132220 1.083833 2.190559 3.309665 14 H 2.641348 2.125712 1.083112 2.180936 3.294625 15 H 3.893728 3.294625 2.180936 1.083112 2.125712 16 H 4.365798 3.309665 2.190559 1.083833 2.132220 6 7 8 9 10 6 C 0.000000 7 H 4.139720 0.000000 8 H 3.853594 2.413764 0.000000 9 H 2.070212 4.327970 2.920406 0.000000 10 H 1.074962 4.334627 4.411488 3.040416 0.000000 11 H 1.073332 4.418929 4.327970 2.413764 1.824635 12 H 3.716348 1.824635 3.040416 4.411488 3.498518 13 H 4.365798 4.172312 2.446433 3.559084 4.620391 14 H 3.893728 3.704033 3.045552 3.985316 3.750555 15 H 2.641348 4.870071 3.985316 3.045552 2.480189 16 H 3.283790 5.245850 3.559084 2.446433 3.652837 11 12 13 14 15 11 H 0.000000 12 H 4.334627 0.000000 13 H 5.245850 3.652837 0.000000 14 H 4.870071 2.480189 1.744030 0.000000 15 H 3.704033 3.750555 2.866760 2.262480 0.000000 16 H 4.172312 4.620391 2.288053 2.866760 1.744030 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9022693 2.7408756 2.0135279 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9476034701 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=4687208. SCF Done: E(RHF) = -231.680340440 A.U. after 10 cycles Convg = 0.2877D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.72D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-03 1.65D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.95D-05 7.83D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-07 5.92D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-10 4.33D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.06D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-15 1.33D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 54.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000651100 0.002092742 0.001454716 2 6 -0.000270933 -0.000096132 -0.000514408 3 6 -0.000035338 0.000055618 -0.000438718 4 6 -0.000066837 0.000122409 -0.000421147 5 6 -0.000346651 0.000064418 -0.000472170 6 6 0.001380874 -0.002215785 0.000321224 7 1 -0.000071927 0.000175784 0.000113783 8 1 0.000153823 -0.000098951 -0.000241116 9 1 -0.000017738 0.000264820 -0.000145414 10 1 0.000101109 -0.000475013 0.000151570 11 1 0.000103073 -0.000195281 0.000016163 12 1 -0.000251479 0.000272602 0.000348254 13 1 0.000005713 0.000011652 -0.000035881 14 1 -0.000021388 0.000009478 -0.000049239 15 1 -0.000016561 -0.000000759 -0.000051932 16 1 0.000005361 0.000012398 -0.000035685 ------------------------------------------------------------------- Cartesian Forces: Max 0.002215785 RMS 0.000572555 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001917( 1) 3 C 2 0.000371( 2) 1 0.002254( 16) 4 C 3 0.002754( 3) 2 0.011638( 17) 1 -0.006644( 30) 0 5 C 4 0.000266( 4) 3 0.011434( 18) 2 0.000259( 31) 0 6 C 5 -0.001917( 5) 4 0.002391( 19) 3 0.006548( 32) 0 7 H 1 -0.000005( 6) 2 -0.000260( 20) 3 0.000318( 33) 0 8 H 2 -0.000206( 7) 1 -0.000335( 21) 6 0.000268( 34) 0 9 H 5 -0.000206( 8) 4 0.000208( 22) 3 0.000355( 35) 0 10 H 6 -0.000215( 9) 5 -0.000567( 23) 4 0.000653( 36) 0 11 H 6 -0.000005( 10) 5 -0.000260( 24) 4 -0.000318( 37) 0 12 H 1 -0.000215( 11) 2 -0.000567( 25) 3 -0.000653( 38) 0 13 H 3 -0.000037( 12) 2 0.000010( 26) 1 -0.000016( 39) 0 14 H 3 0.000006( 13) 2 -0.000108( 27) 1 -0.000017( 40) 0 15 H 4 0.000006( 14) 3 0.000012( 28) 2 -0.000109( 41) 0 16 H 4 -0.000037( 15) 3 0.000014( 29) 2 -0.000016( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011638093 RMS 0.003014197 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29087 NET REACTION COORDINATE UP TO THIS POINT = 9.01402 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.152291 1.705894 -0.631925 2 6 0 -0.950583 1.017288 0.470439 3 6 0 0.404380 0.800661 1.100935 4 6 0 1.061313 -0.592278 0.734479 5 6 0 0.210071 -1.443723 -0.177006 6 6 0 0.368911 -1.519611 -1.480495 7 1 0 -2.129562 1.813354 -1.062554 8 1 0 -1.782668 0.539974 0.958404 9 1 0 -0.590259 -1.988371 0.293245 10 1 0 1.145856 -0.978305 -1.989262 11 1 0 -0.276041 -2.116789 -2.096500 12 1 0 -0.345377 2.183655 -1.157411 13 1 0 0.317262 0.876708 2.178686 14 1 0 1.073782 1.588281 0.777406 15 1 0 2.013185 -0.403596 0.253381 16 1 0 1.266790 -1.136638 1.649013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315322 0.000000 3 C 2.499095 1.510092 0.000000 4 C 3.471124 2.590009 1.583076 0.000000 5 C 3.461657 2.796942 2.590009 1.510092 0.000000 6 C 3.665789 3.461657 3.471124 2.499095 1.315322 7 H 1.073334 2.091358 3.482397 4.381561 4.106900 8 H 2.070240 1.076245 2.207137 3.069262 3.032362 9 H 3.849598 3.032362 3.069262 2.207137 1.076245 10 H 3.785336 3.798366 3.641953 2.752259 2.092028 11 H 4.186370 4.106900 4.381561 3.482397 2.091358 12 H 1.074943 2.092028 2.752259 3.641953 3.798366 13 H 3.278212 2.131971 1.083938 2.190266 3.308350 14 H 2.637319 2.125633 1.083104 2.181017 3.293926 15 H 3.905631 3.293926 2.181017 1.083104 2.125633 16 H 4.374313 3.308350 2.190266 1.083938 2.131971 6 7 8 9 10 6 C 0.000000 7 H 4.186370 0.000000 8 H 3.849598 2.413732 0.000000 9 H 2.070240 4.319809 2.873465 0.000000 10 H 1.074943 4.402330 4.423818 3.040422 0.000000 11 H 1.073334 4.466610 4.319809 2.413732 1.824674 12 H 3.785336 1.824674 3.040422 4.423818 3.593569 13 H 4.374313 4.167720 2.451976 3.547839 4.636749 14 H 3.905631 3.701016 3.048117 3.974403 3.774521 15 H 2.637319 4.879436 3.974403 3.048117 2.472245 16 H 3.278212 5.252642 3.547839 2.451976 3.643727 11 12 13 14 15 11 H 0.000000 12 H 4.402330 0.000000 13 H 5.252642 3.643727 0.000000 14 H 4.879436 2.472245 1.744203 0.000000 15 H 3.701016 3.774521 2.867426 2.263770 0.000000 16 H 4.167720 4.636749 2.288169 2.867426 1.744203 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9367614 2.7051057 2.0004313 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7463048755 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=4687208. SCF Done: E(RHF) = -231.680718359 A.U. after 10 cycles Convg = 0.2834D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+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= 5.65D-01 1.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-03 1.65D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.86D-05 7.86D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 5.93D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-10 4.32D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 2.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-15 1.32D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 54.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000595067 0.001898799 0.001375956 2 6 -0.000254765 -0.000028948 -0.000504663 3 6 -0.000041428 0.000049896 -0.000408809 4 6 -0.000069263 0.000108915 -0.000393282 5 6 -0.000285118 0.000035411 -0.000487732 6 6 0.001260847 -0.002036419 0.000340675 7 1 -0.000067082 0.000163330 0.000108000 8 1 0.000144742 -0.000071017 -0.000227785 9 1 -0.000000731 0.000237438 -0.000146636 10 1 0.000077018 -0.000434194 0.000153394 11 1 0.000096044 -0.000182557 0.000017003 12 1 -0.000237114 0.000231880 0.000328625 13 1 0.000003008 0.000008938 -0.000033341 14 1 -0.000018723 0.000008341 -0.000043099 15 1 -0.000014463 -0.000000690 -0.000045475 16 1 0.000002094 0.000010876 -0.000032831 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036419 RMS 0.000527839 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001813( 1) 3 C 2 0.000333( 2) 1 0.002005( 16) 4 C 3 0.002570( 3) 2 0.010758( 17) 1 -0.006007( 30) 0 5 C 4 0.000249( 4) 3 0.010595( 18) 2 0.000170( 31) 0 6 C 5 -0.001813( 5) 4 0.002226( 19) 3 0.005898( 32) 0 7 H 1 -0.000005( 6) 2 -0.000246( 20) 3 0.000296( 33) 0 8 H 2 -0.000202( 7) 1 -0.000309( 21) 6 0.000215( 34) 0 9 H 5 -0.000202( 8) 4 0.000205( 22) 3 0.000297( 35) 0 10 H 6 -0.000215( 9) 5 -0.000521( 23) 4 0.000579( 36) 0 11 H 6 -0.000005( 10) 5 -0.000246( 24) 4 -0.000296( 37) 0 12 H 1 -0.000215( 11) 2 -0.000521( 25) 3 -0.000579( 38) 0 13 H 3 -0.000034( 12) 2 0.000004( 26) 1 -0.000012( 39) 0 14 H 3 0.000005( 13) 2 -0.000095( 27) 1 -0.000015( 40) 0 15 H 4 0.000005( 14) 3 0.000010( 28) 2 -0.000096( 41) 0 16 H 4 -0.000034( 15) 3 0.000011( 29) 2 -0.000009( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.010757881 RMS 0.002774020 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29087 NET REACTION COORDINATE UP TO THIS POINT = 9.30489 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159819 1.726661 -0.619625 2 6 0 -0.952003 1.015893 0.467457 3 6 0 0.403856 0.801147 1.096606 4 6 0 1.060493 -0.591164 0.730315 5 6 0 0.207548 -1.442780 -0.179373 6 6 0 0.381505 -1.541509 -1.479418 7 1 0 -2.137796 1.833542 -1.048794 8 1 0 -1.779669 0.519897 0.944138 9 1 0 -0.605694 -1.969359 0.289262 10 1 0 1.172598 -1.019643 -1.986638 11 1 0 -0.264053 -2.139479 -2.094021 12 1 0 -0.357529 2.224785 -1.133091 13 1 0 0.317266 0.877785 2.174464 14 1 0 1.071896 1.589497 0.772061 15 1 0 2.011809 -0.403463 0.247751 16 1 0 1.266768 -1.135505 1.644805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315342 0.000000 3 C 2.499420 1.510065 0.000000 4 C 3.482016 2.588796 1.582362 0.000000 5 C 3.479780 2.794283 2.588796 1.510065 0.000000 6 C 3.714277 3.479780 3.482016 2.499420 1.315342 7 H 1.073336 2.091333 3.482610 4.390157 4.121992 8 H 2.070229 1.076229 2.206836 3.057237 3.010550 9 H 3.846257 3.010550 3.057237 2.206836 1.076229 10 H 3.853710 3.831439 3.662327 2.752816 2.092026 11 H 4.233590 4.121992 4.390157 3.482610 2.091333 12 H 1.074916 2.092026 2.752816 3.662327 3.831439 13 H 3.272507 2.131664 1.084043 2.189923 3.307205 14 H 2.633658 2.125552 1.083099 2.181090 3.293482 15 H 3.917779 3.293482 2.181090 1.083099 2.125552 16 H 4.382689 3.307205 2.189923 1.084043 2.131664 6 7 8 9 10 6 C 0.000000 7 H 4.233590 0.000000 8 H 3.846257 2.413648 0.000000 9 H 2.070229 4.312747 2.829041 0.000000 10 H 1.074916 4.469779 4.435709 3.040396 0.000000 11 H 1.073336 4.515342 4.312747 2.413648 1.824700 12 H 3.853710 1.824700 3.040396 4.435709 3.687295 13 H 4.382689 4.162955 2.457422 3.537240 4.652591 14 H 3.917779 3.698269 3.050422 3.963944 3.798443 15 H 2.633658 4.889217 3.963944 3.050422 2.465045 16 H 3.272507 5.259447 3.537240 2.457422 3.634512 11 12 13 14 15 11 H 0.000000 12 H 4.469779 0.000000 13 H 5.259447 3.634512 0.000000 14 H 4.889217 2.465045 1.744343 0.000000 15 H 3.698269 3.798443 2.867977 2.265000 0.000000 16 H 4.162955 4.652591 2.288106 2.867977 1.744343 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9733577 2.6693460 1.9869698 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5427460265 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=4687208. SCF Done: E(RHF) = -231.681063434 A.U. after 10 cycles Convg = 0.2757D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.35D+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= 5.59D-01 1.41D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-03 1.66D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-05 8.00D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-07 5.93D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D-10 4.31D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-12 2.11D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.00D-15 1.17D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 54.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000540519 0.001713049 0.001293773 2 6 -0.000242029 0.000039074 -0.000486513 3 6 -0.000048171 0.000044669 -0.000380542 4 6 -0.000072069 0.000095343 -0.000367210 5 6 -0.000223608 0.000000012 -0.000496790 6 6 0.001145174 -0.001861236 0.000353447 7 1 -0.000062375 0.000151434 0.000102699 8 1 0.000132441 -0.000045823 -0.000211029 9 1 0.000012822 0.000207813 -0.000144302 10 1 0.000056933 -0.000391389 0.000151375 11 1 0.000089424 -0.000170436 0.000018021 12 1 -0.000219410 0.000194559 0.000305527 13 1 0.000000879 0.000006576 -0.000030956 14 1 -0.000016218 0.000007077 -0.000037697 15 1 -0.000012707 -0.000000369 -0.000039655 16 1 -0.000000568 0.000009646 -0.000030148 ------------------------------------------------------------------- Cartesian Forces: Max 0.001861236 RMS 0.000484342 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001702( 1) 3 C 2 0.000297( 2) 1 0.001765( 16) 4 C 3 0.002399( 3) 2 0.009926( 17) 1 -0.005395( 30) 0 5 C 4 0.000233( 4) 3 0.009803( 18) 2 0.000090( 31) 0 6 C 5 -0.001702( 5) 4 0.002058( 19) 3 0.005277( 32) 0 7 H 1 -0.000006( 6) 2 -0.000233( 20) 3 0.000274( 33) 0 8 H 2 -0.000192( 7) 1 -0.000281( 21) 6 0.000164( 34) 0 9 H 5 -0.000192( 8) 4 0.000199( 22) 3 0.000241( 35) 0 10 H 6 -0.000210( 9) 5 -0.000474( 23) 4 0.000506( 36) 0 11 H 6 -0.000006( 10) 5 -0.000233( 24) 4 -0.000274( 37) 0 12 H 1 -0.000210( 11) 2 -0.000474( 25) 3 -0.000506( 38) 0 13 H 3 -0.000031( 12) 2 0.000000( 26) 1 -0.000008( 39) 0 14 H 3 0.000004( 13) 2 -0.000083( 27) 1 -0.000013( 40) 0 15 H 4 0.000004( 14) 3 0.000008( 28) 2 -0.000084( 41) 0 16 H 4 -0.000031( 15) 3 0.000009( 29) 2 -0.000004( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009925673 RMS 0.002545810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29087 NET REACTION COORDINATE UP TO THIS POINT = 9.59576 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167408 1.747434 -0.607064 2 6 0 -0.953488 1.015067 0.464414 3 6 0 0.403198 0.801616 1.092177 4 6 0 1.059553 -0.590097 0.726044 5 6 0 0.205387 -1.442172 -0.182039 6 6 0 0.394112 -1.563560 -1.478124 7 1 0 -2.146125 1.854281 -1.034559 8 1 0 -1.776822 0.501491 0.929787 9 1 0 -0.620026 -1.951339 0.284494 10 1 0 1.198597 -1.060582 -1.983293 11 1 0 -0.251633 -2.162734 -2.091359 12 1 0 -0.369738 2.264861 -1.108432 13 1 0 0.317052 0.878670 2.170147 14 1 0 1.070075 1.590637 0.766884 15 1 0 2.010453 -0.403310 0.242315 16 1 0 1.266444 -1.134389 1.640550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315367 0.000000 3 C 2.499759 1.510048 0.000000 4 C 3.492934 2.587921 1.581683 0.000000 5 C 3.498399 2.792654 2.587921 1.510048 0.000000 6 C 3.762947 3.498399 3.492934 2.499759 1.315367 7 H 1.073338 2.091311 3.482837 4.398986 4.137995 8 H 2.070187 1.076202 2.206566 3.045997 2.990508 9 H 3.843882 2.990508 3.045997 2.206566 1.076202 10 H 3.921344 3.864073 3.682249 2.753397 2.092031 11 H 4.281494 4.137995 4.398986 3.482837 2.091311 12 H 1.074885 2.092031 2.753397 3.682249 3.864073 13 H 3.266692 2.131291 1.084149 2.189525 3.306290 14 H 2.630332 2.125458 1.083095 2.181142 3.293337 15 H 3.930133 3.293337 2.181142 1.083095 2.125458 16 H 4.390935 3.306290 2.189525 1.084149 2.131291 6 7 8 9 10 6 C 0.000000 7 H 4.281494 0.000000 8 H 3.843882 2.413520 0.000000 9 H 2.070187 4.307160 2.787644 0.000000 10 H 1.074885 4.536925 4.447385 3.040345 0.000000 11 H 1.073338 4.565340 4.307160 2.413520 1.824715 12 H 3.921344 1.824715 3.040345 4.447384 3.779368 13 H 4.390935 4.158028 2.462735 3.527429 4.667857 14 H 3.930133 3.695760 3.052474 3.954078 3.822166 15 H 2.630332 4.899414 3.954078 3.052474 2.458546 16 H 3.266692 5.266306 3.527429 2.462735 3.625229 11 12 13 14 15 11 H 0.000000 12 H 4.536925 0.000000 13 H 5.266306 3.625229 0.000000 14 H 4.899414 2.458546 1.744445 0.000000 15 H 3.695760 3.822166 2.868382 2.266121 0.000000 16 H 4.158028 4.667857 2.287843 2.868382 1.744445 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0121354 2.6334886 1.9731005 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3346773721 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=4687208. SCF Done: E(RHF) = -231.681376479 A.U. after 10 cycles Convg = 0.2658D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.34D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-01 1.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-03 1.66D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-05 8.16D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-07 5.92D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-10 4.28D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-15 1.25D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000486471 0.001533688 0.001208238 2 6 -0.000231283 0.000101729 -0.000462515 3 6 -0.000054293 0.000040113 -0.000353275 4 6 -0.000074172 0.000082264 -0.000342186 5 6 -0.000166196 -0.000036278 -0.000498822 6 6 0.001033193 -0.001688557 0.000360526 7 1 -0.000057500 0.000139475 0.000097476 8 1 0.000118515 -0.000024154 -0.000192503 9 1 0.000023075 0.000178212 -0.000139265 10 1 0.000040431 -0.000348308 0.000146481 11 1 0.000082883 -0.000158190 0.000019166 12 1 -0.000199709 0.000160876 0.000280438 13 1 -0.000000706 0.000004608 -0.000028676 14 1 -0.000013928 0.000005800 -0.000032981 15 1 -0.000011232 0.000000083 -0.000034485 16 1 -0.000002608 0.000008639 -0.000027616 ------------------------------------------------------------------- Cartesian Forces: Max 0.001688557 RMS 0.000441887 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001586( 1) 3 C 2 0.000263( 2) 1 0.001534( 16) 4 C 3 0.002230( 3) 2 0.009110( 17) 1 -0.004805( 30) 0 5 C 4 0.000216( 4) 3 0.009022( 18) 2 0.000022( 31) 0 6 C 5 -0.001586( 5) 4 0.001884( 19) 3 0.004682( 32) 0 7 H 1 -0.000007( 6) 2 -0.000220( 20) 3 0.000252( 33) 0 8 H 2 -0.000179( 7) 1 -0.000252( 21) 6 0.000119( 34) 0 9 H 5 -0.000179( 8) 4 0.000190( 22) 3 0.000189( 35) 0 10 H 6 -0.000200( 9) 5 -0.000427( 23) 4 0.000437( 36) 0 11 H 6 -0.000007( 10) 5 -0.000220( 24) 4 -0.000252( 37) 0 12 H 1 -0.000200( 11) 2 -0.000427( 25) 3 -0.000437( 38) 0 13 H 3 -0.000029( 12) 2 -0.000003( 26) 1 -0.000005( 39) 0 14 H 3 0.000004( 13) 2 -0.000072( 27) 1 -0.000012( 40) 0 15 H 4 0.000004( 14) 3 0.000006( 28) 2 -0.000073( 41) 0 16 H 4 -0.000029( 15) 3 0.000007( 29) 2 0.000001( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009110275 RMS 0.002323307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29087 NET REACTION COORDINATE UP TO THIS POINT = 9.88663 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.175038 1.768219 -0.594257 2 6 0 -0.955072 1.014845 0.461351 3 6 0 0.402396 0.802069 1.087635 4 6 0 1.058486 -0.589081 0.721649 5 6 0 0.203598 -1.441959 -0.184987 6 6 0 0.406749 -1.585748 -1.476622 7 1 0 -2.154537 1.875604 -1.019828 8 1 0 -1.774212 0.484823 0.915473 9 1 0 -0.633237 -1.934461 0.279005 10 1 0 1.223850 -1.100989 -1.979277 11 1 0 -0.238747 -2.186571 -2.088509 12 1 0 -0.381917 2.303826 -1.083534 13 1 0 0.316655 0.879377 2.165725 14 1 0 1.068306 1.591691 0.761828 15 1 0 2.009092 -0.403119 0.237031 16 1 0 1.265851 -1.133265 1.636237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315396 0.000000 3 C 2.500101 1.510041 0.000000 4 C 3.503870 2.587421 1.581044 0.000000 5 C 3.517582 2.792160 2.587421 1.510041 0.000000 6 C 3.811786 3.517582 3.503870 2.500101 1.315396 7 H 1.073340 2.091295 3.483070 4.408052 4.154994 8 H 2.070120 1.076169 2.206333 3.035624 2.972412 9 H 3.842652 2.972412 3.035624 2.206333 1.076169 10 H 3.988145 3.896296 3.701670 2.753978 2.092045 11 H 4.330104 4.154994 4.408052 3.483070 2.091295 12 H 1.074853 2.092045 2.753978 3.701670 3.896296 13 H 3.260780 2.130852 1.084254 2.189072 3.305636 14 H 2.627304 2.125346 1.083093 2.181164 3.293510 15 H 3.942643 3.293510 2.181164 1.083093 2.125346 16 H 4.399051 3.305636 2.189072 1.084254 2.130852 6 7 8 9 10 6 C 0.000000 7 H 4.330104 0.000000 8 H 3.842652 2.413360 0.000000 9 H 2.070120 4.303245 2.749519 0.000000 10 H 1.074853 4.603709 4.459008 3.040277 0.000000 11 H 1.073340 4.616665 4.303245 2.413360 1.824723 12 H 3.988145 1.824723 3.040277 4.459008 3.869574 13 H 4.399051 4.152951 2.467899 3.518479 4.682509 14 H 3.942643 3.693457 3.054288 3.944885 3.845565 15 H 2.627304 4.909998 3.944885 3.054288 2.452682 16 H 3.260780 5.273236 3.518479 2.467899 3.615901 11 12 13 14 15 11 H 0.000000 12 H 4.603709 0.000000 13 H 5.273236 3.615901 0.000000 14 H 4.909997 2.452682 1.744505 0.000000 15 H 3.693457 3.845565 2.868623 2.267103 0.000000 16 H 4.152951 4.682509 2.287370 2.868623 1.744505 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0531359 2.5975187 1.9588280 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1209874487 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=4687208. SCF Done: E(RHF) = -231.681658460 A.U. after 10 cycles Convg = 0.2547D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D+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= 5.46D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-03 1.66D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-05 8.27D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 5.91D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.00D-10 4.25D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 2.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-15 1.28D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000432567 0.001359893 0.001120018 2 6 -0.000221280 0.000154668 -0.000435219 3 6 -0.000058845 0.000036260 -0.000326411 4 6 -0.000074809 0.000070109 -0.000317505 5 6 -0.000115736 -0.000069126 -0.000494095 6 6 0.000924668 -0.001517941 0.000362914 7 1 -0.000052295 0.000127115 0.000092030 8 1 0.000104438 -0.000006227 -0.000173691 9 1 0.000030553 0.000150438 -0.000132476 10 1 0.000026797 -0.000306504 0.000139751 11 1 0.000076224 -0.000145392 0.000020339 12 1 -0.000179412 0.000130734 0.000254780 13 1 -0.000001821 0.000003028 -0.000026458 14 1 -0.000011878 0.000004599 -0.000028853 15 1 -0.000009971 0.000000557 -0.000029917 16 1 -0.000004066 0.000007788 -0.000025206 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517941 RMS 0.000400461 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001467( 1) 3 C 2 0.000229( 2) 1 0.001311( 16) 4 C 3 0.002057( 3) 2 0.008293( 17) 1 -0.004238( 30) 0 5 C 4 0.000198( 4) 3 0.008235( 18) 2 -0.000034( 31) 0 6 C 5 -0.001467( 5) 4 0.001703( 19) 3 0.004113( 32) 0 7 H 1 -0.000008( 6) 2 -0.000206( 20) 3 0.000230( 33) 0 8 H 2 -0.000164( 7) 1 -0.000224( 21) 6 0.000079( 34) 0 9 H 5 -0.000164( 8) 4 0.000179( 22) 3 0.000144( 35) 0 10 H 6 -0.000188( 9) 5 -0.000381( 23) 4 0.000372( 36) 0 11 H 6 -0.000008( 10) 5 -0.000206( 24) 4 -0.000230( 37) 0 12 H 1 -0.000188( 11) 2 -0.000381( 25) 3 -0.000372( 38) 0 13 H 3 -0.000027( 12) 2 -0.000005( 26) 1 -0.000003( 39) 0 14 H 3 0.000003( 13) 2 -0.000062( 27) 1 -0.000012( 40) 0 15 H 4 0.000003( 14) 3 0.000005( 28) 2 -0.000064( 41) 0 16 H 4 -0.000027( 15) 3 0.000005( 29) 2 0.000004( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008292588 RMS 0.002102745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29087 NET REACTION COORDINATE UP TO THIS POINT = 10.17750 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.182686 1.789006 -0.581216 2 6 0 -0.956774 1.015220 0.458292 3 6 0 0.401446 0.802510 1.082968 4 6 0 1.057289 -0.588116 0.717121 5 6 0 0.202168 -1.442161 -0.188198 6 6 0 0.419420 -1.608045 -1.474916 7 1 0 -2.163010 1.897482 -1.004609 8 1 0 -1.771891 0.469853 0.901259 9 1 0 -0.645378 -1.918766 0.272858 10 1 0 1.248392 -1.140782 -1.974629 11 1 0 -0.225401 -2.210958 -2.085461 12 1 0 -0.393995 2.341678 -1.058460 13 1 0 0.316108 0.879927 2.161188 14 1 0 1.066579 1.592657 0.756847 15 1 0 2.007709 -0.402881 0.231859 16 1 0 1.265022 -1.132118 1.631857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315431 0.000000 3 C 2.500431 1.510043 0.000000 4 C 3.514807 2.587301 1.580447 0.000000 5 C 3.537333 2.792815 2.587301 1.510043 0.000000 6 C 3.860751 3.537333 3.514807 2.500431 1.315431 7 H 1.073342 2.091284 3.483300 4.417338 4.172985 8 H 2.070038 1.076131 2.206144 3.026130 2.956285 9 H 3.842618 2.956285 3.026130 2.206144 1.076131 10 H 4.054059 3.928130 3.720565 2.754538 2.092068 11 H 4.379367 4.172985 4.417338 3.483300 2.091284 12 H 1.074822 2.092068 2.754538 3.720565 3.928130 13 H 3.254779 2.130350 1.084359 2.188568 3.305253 14 H 2.624530 2.125213 1.083093 2.181154 3.294001 15 H 3.955259 3.294001 2.181154 1.083093 2.125213 16 H 4.407032 3.305253 2.188568 1.084359 2.130350 6 7 8 9 10 6 C 0.000000 7 H 4.379367 0.000000 8 H 3.842618 2.413178 0.000000 9 H 2.070038 4.301032 2.714667 0.000000 10 H 1.074822 4.670080 4.470680 3.040201 0.000000 11 H 1.073342 4.669245 4.301032 2.413178 1.824726 12 H 4.054059 1.824726 3.040201 4.470680 3.957818 13 H 4.407032 4.147736 2.472918 3.510403 4.696531 14 H 3.955259 3.691326 3.055889 3.936386 3.868553 15 H 2.624530 4.920916 3.936386 3.055889 2.447376 16 H 3.254779 5.280231 3.510403 2.472918 3.606535 11 12 13 14 15 11 H 0.000000 12 H 4.670080 0.000000 13 H 5.280231 3.606535 0.000000 14 H 4.920916 2.447376 1.744524 0.000000 15 H 3.691326 3.868553 2.868697 2.267931 0.000000 16 H 4.147736 4.696531 2.286691 2.868697 1.744524 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0963725 2.5614965 1.9441952 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9015933830 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=4687208. SCF Done: E(RHF) = -231.681910470 A.U. after 10 cycles Convg = 0.2432D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D+01 2.32D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-01 1.38D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 1.66D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-05 8.34D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-07 5.88D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-10 4.21D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-12 2.28D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-15 1.28D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378873 0.001191504 0.001030116 2 6 -0.000211118 0.000195659 -0.000406811 3 6 -0.000061266 0.000033040 -0.000299468 4 6 -0.000073571 0.000059131 -0.000292603 5 6 -0.000073681 -0.000095757 -0.000483477 6 6 0.000819630 -0.001349759 0.000361558 7 1 -0.000046751 0.000114266 0.000086174 8 1 0.000091356 0.000008208 -0.000155717 9 1 0.000035970 0.000125646 -0.000124821 10 1 0.000015191 -0.000267136 0.000132136 11 1 0.000069350 -0.000131911 0.000021409 12 1 -0.000159735 0.000103770 0.000229714 13 1 -0.000002553 0.000001801 -0.000024262 14 1 -0.000010068 0.000003533 -0.000025194 15 1 -0.000008861 0.000000973 -0.000025868 16 1 -0.000005020 0.000007031 -0.000022886 ------------------------------------------------------------------- Cartesian Forces: Max 0.001349759 RMS 0.000360149 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001346( 1) 3 C 2 0.000197( 2) 1 0.001097( 16) 4 C 3 0.001877( 3) 2 0.007465( 17) 1 -0.003694( 30) 0 5 C 4 0.000179( 4) 3 0.007432( 18) 2 -0.000079( 31) 0 6 C 5 -0.001346( 5) 4 0.001518( 19) 3 0.003569( 32) 0 7 H 1 -0.000009( 6) 2 -0.000191( 20) 3 0.000207( 33) 0 8 H 2 -0.000150( 7) 1 -0.000199( 21) 6 0.000046( 34) 0 9 H 5 -0.000150( 8) 4 0.000168( 22) 3 0.000105( 35) 0 10 H 6 -0.000175( 9) 5 -0.000337( 23) 4 0.000313( 36) 0 11 H 6 -0.000009( 10) 5 -0.000191( 24) 4 -0.000207( 37) 0 12 H 1 -0.000175( 11) 2 -0.000337( 25) 3 -0.000313( 38) 0 13 H 3 -0.000024( 12) 2 -0.000007( 26) 1 -0.000001( 39) 0 14 H 3 0.000003( 13) 2 -0.000054( 27) 1 -0.000011( 40) 0 15 H 4 0.000003( 14) 3 0.000003( 28) 2 -0.000055( 41) 0 16 H 4 -0.000024( 15) 3 0.000003( 29) 2 0.000006( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007464558 RMS 0.001882572 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29085 NET REACTION COORDINATE UP TO THIS POINT = 10.46835 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.190325 1.809771 -0.567957 2 6 0 -0.958600 1.016153 0.455244 3 6 0 0.400355 0.802943 1.078174 4 6 0 1.055968 -0.587197 0.712454 5 6 0 0.201067 -1.442764 -0.191651 6 6 0 0.432124 -1.630413 -1.473004 7 1 0 -2.171516 1.919842 -0.988929 8 1 0 -1.769876 0.456461 0.887155 9 1 0 -0.656547 -1.904204 0.266109 10 1 0 1.272277 -1.179932 -1.969379 11 1 0 -0.211637 -2.235819 -2.082205 12 1 0 -0.405917 2.378453 -1.033235 13 1 0 0.315438 0.880341 2.156533 14 1 0 1.064883 1.593541 0.751906 15 1 0 2.006293 -0.402592 0.226761 16 1 0 1.263991 -1.130938 1.627404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315472 0.000000 3 C 2.500742 1.510053 0.000000 4 C 3.525725 2.587541 1.579895 0.000000 5 C 3.557606 2.794561 2.587541 1.510053 0.000000 6 C 3.909772 3.557606 3.525725 2.500742 1.315472 7 H 1.073345 2.091281 3.483518 4.426805 4.191887 8 H 2.069947 1.076091 2.206001 3.017472 2.942022 9 H 3.843722 2.942022 3.017472 2.206001 1.076091 10 H 4.119068 3.959596 3.738933 2.755060 2.092102 11 H 4.429174 4.191887 4.426805 3.483518 2.091281 12 H 1.074793 2.092102 2.755060 3.738933 3.959596 13 H 3.248693 2.129790 1.084463 2.188016 3.305127 14 H 2.621975 2.125057 1.083094 2.181113 3.294788 15 H 3.967933 3.294788 2.181113 1.083094 2.125057 16 H 4.414866 3.305127 2.188016 1.084463 2.129790 6 7 8 9 10 6 C 0.000000 7 H 4.429174 0.000000 8 H 3.843722 2.412984 0.000000 9 H 2.069947 4.300416 2.682897 0.000000 10 H 1.074793 4.735989 4.482440 3.040122 0.000000 11 H 1.073345 4.722912 4.300416 2.412984 1.824727 12 H 4.119068 1.824727 3.040122 4.482440 4.044108 13 H 4.414866 4.142395 2.477808 3.503163 4.709928 14 H 3.967933 3.689343 3.057303 3.928555 3.891087 15 H 2.621975 4.932108 3.928555 3.057303 2.442553 16 H 3.248693 5.287264 3.503163 2.477808 3.597126 11 12 13 14 15 11 H 0.000000 12 H 4.735989 0.000000 13 H 5.287264 3.597126 0.000000 14 H 4.932108 2.442553 1.744506 0.000000 15 H 3.689343 3.891087 2.868611 2.268608 0.000000 16 H 4.142395 4.709928 2.285819 2.868611 1.744506 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): 5.1418387 2.5255336 1.9292700 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6772098779 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=4687208. SCF Done: E(RHF) = -231.682133656 A.U. after 10 cycles Convg = 0.2323D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D+01 2.30D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-01 1.37D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.72D-03 1.65D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-05 8.38D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-07 5.85D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.79D-10 4.16D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-12 2.31D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-15 1.27D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.36 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 -0.000325706 0.001028747 0.000939582 2 6 -0.000200287 0.000224419 -0.000378836 3 6 -0.000061369 0.000030322 -0.000272134 4 6 -0.000070372 0.000049412 -0.000267112 5 6 -0.000040203 -0.000115016 -0.000468135 6 6 0.000718236 -0.001184793 0.000357241 7 1 -0.000040979 0.000101016 0.000079826 8 1 0.000079961 0.000019690 -0.000139250 9 1 0.000040048 0.000104320 -0.000116986 10 1 0.000004835 -0.000230861 0.000124363 11 1 0.000062238 -0.000117844 0.000022248 12 1 -0.000141527 0.000079480 0.000206008 13 1 -0.000002990 0.000000874 -0.000022061 14 1 -0.000008478 0.000002623 -0.000021888 15 1 -0.000007847 0.000001287 -0.000022239 16 1 -0.000005560 0.000006324 -0.000020628 ------------------------------------------------------------------- Cartesian Forces: Max 0.001184793 RMS 0.000321081 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001225( 1) 3 C 2 0.000167( 2) 1 0.000892( 16) 4 C 3 0.001690( 3) 2 0.006627( 17) 1 -0.003174( 30) 0 5 C 4 0.000159( 4) 3 0.006615( 18) 2 -0.000115( 31) 0 6 C 5 -0.001225( 5) 4 0.001333( 19) 3 0.003051( 32) 0 7 H 1 -0.000010( 6) 2 -0.000175( 20) 3 0.000183( 33) 0 8 H 2 -0.000137( 7) 1 -0.000175( 21) 6 0.000020( 34) 0 9 H 5 -0.000137( 8) 4 0.000156( 22) 3 0.000073( 35) 0 10 H 6 -0.000162( 9) 5 -0.000296( 23) 4 0.000259( 36) 0 11 H 6 -0.000010( 10) 5 -0.000175( 24) 4 -0.000183( 37) 0 12 H 1 -0.000162( 11) 2 -0.000296( 25) 3 -0.000259( 38) 0 13 H 3 -0.000022( 12) 2 -0.000008( 26) 1 0.000001( 39) 0 14 H 3 0.000003( 13) 2 -0.000046( 27) 1 -0.000010( 40) 0 15 H 4 0.000003( 14) 3 0.000001( 28) 2 -0.000048( 41) 0 16 H 4 -0.000022( 15) 3 0.000002( 29) 2 0.000007( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006626900 RMS 0.001662984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29087 NET REACTION COORDINATE UP TO THIS POINT = 10.75922 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197936 1.830492 -0.554487 2 6 0 -0.960543 1.017587 0.452200 3 6 0 0.399133 0.803372 1.073249 4 6 0 1.054534 -0.586318 0.707648 5 6 0 0.200256 -1.443730 -0.195326 6 6 0 0.444853 -1.652823 -1.470881 7 1 0 -2.180027 1.942591 -0.972824 8 1 0 -1.768159 0.444475 0.873127 9 1 0 -0.666869 -1.890663 0.258797 10 1 0 1.295584 -1.218464 -1.963541 11 1 0 -0.197509 -2.261071 -2.078728 12 1 0 -0.417654 2.414227 -1.007849 13 1 0 0.314663 0.880636 2.151758 14 1 0 1.063208 1.594354 0.746979 15 1 0 2.004842 -0.402254 0.221709 16 1 0 1.262781 -1.129721 1.622871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315518 0.000000 3 C 2.501026 1.510069 0.000000 4 C 3.536606 2.588108 1.579384 0.000000 5 C 3.578333 2.797289 2.588108 1.510069 0.000000 6 C 3.958790 3.578333 3.536606 2.501026 1.315518 7 H 1.073347 2.091284 3.483720 4.436413 4.211582 8 H 2.069850 1.076049 2.205904 3.009571 2.929431 9 H 3.845836 2.929431 3.009571 2.205904 1.076049 10 H 4.183206 3.990720 3.756800 2.755534 2.092146 11 H 4.479404 4.211582 4.436413 3.483720 2.091284 12 H 1.074767 2.092146 2.755534 3.756800 3.990720 13 H 3.242521 2.129178 1.084567 2.187423 3.305233 14 H 2.619608 2.124881 1.083098 2.181044 3.295843 15 H 3.980631 3.295843 2.181044 1.083098 2.124881 16 H 4.422541 3.305233 2.187423 1.084567 2.129178 6 7 8 9 10 6 C 0.000000 7 H 4.479404 0.000000 8 H 3.845836 2.412784 0.000000 9 H 2.069850 4.301206 2.653885 0.000000 10 H 1.074767 4.801423 4.494283 3.040043 0.000000 11 H 1.073347 4.777466 4.301206 2.412784 1.824726 12 H 4.183206 1.824726 3.040043 4.494283 4.128557 13 H 4.422541 4.136936 2.482596 3.496685 4.722723 14 H 3.980631 3.687487 3.058558 3.921330 3.913165 15 H 2.619608 4.943514 3.921330 3.058558 2.438148 16 H 3.242521 5.294304 3.496685 2.482596 3.587660 11 12 13 14 15 11 H 0.000000 12 H 4.801423 0.000000 13 H 5.294304 3.587660 0.000000 14 H 4.943514 2.438148 1.744453 0.000000 15 H 3.687487 3.913165 2.868379 2.269146 0.000000 16 H 4.136936 4.722723 2.284772 2.868379 1.744453 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): 5.1895350 2.4897533 1.9141261 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4489487429 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=4687208. SCF Done: E(RHF) = -231.682329234 A.U. after 10 cycles Convg = 0.2227D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D+01 2.29D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-03 1.65D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-05 8.39D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 5.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-10 4.12D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-12 2.34D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-15 1.26D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000273389 0.000871840 0.000849401 2 6 -0.000188705 0.000242206 -0.000352255 3 6 -0.000059265 0.000027959 -0.000244267 4 6 -0.000065365 0.000040892 -0.000240864 5 6 -0.000014515 -0.000127141 -0.000449424 6 6 0.000620626 -0.001023799 0.000350694 7 1 -0.000035142 0.000087545 0.000072996 8 1 0.000070558 0.000028917 -0.000124576 9 1 0.000043441 0.000086414 -0.000109449 10 1 -0.000004940 -0.000197875 0.000116939 11 1 0.000054916 -0.000103410 0.000022759 12 1 -0.000125273 0.000057276 0.000184065 13 1 -0.000003202 0.000000188 -0.000019841 14 1 -0.000007075 0.000001863 -0.000018836 15 1 -0.000006896 0.000001484 -0.000018936 16 1 -0.000005774 0.000005641 -0.000018406 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023799 RMS 0.000283422 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.001106( 1) 3 C 2 0.000138( 2) 1 0.000698( 16) 4 C 3 0.001498( 3) 2 0.005785( 17) 1 -0.002677( 30) 0 5 C 4 0.000139( 4) 3 0.005790( 18) 2 -0.000143( 31) 0 6 C 5 -0.001106( 5) 4 0.001150( 19) 3 0.002557( 32) 0 7 H 1 -0.000011( 6) 2 -0.000158( 20) 3 0.000158( 33) 0 8 H 2 -0.000125( 7) 1 -0.000153( 21) 6 -0.000002( 34) 0 9 H 5 -0.000125( 8) 4 0.000145( 22) 3 0.000046( 35) 0 10 H 6 -0.000151( 9) 5 -0.000258( 23) 4 0.000210( 36) 0 11 H 6 -0.000011( 10) 5 -0.000158( 24) 4 -0.000158( 37) 0 12 H 1 -0.000151( 11) 2 -0.000258( 25) 3 -0.000210( 38) 0 13 H 3 -0.000020( 12) 2 -0.000008( 26) 1 0.000002( 39) 0 14 H 3 0.000002( 13) 2 -0.000039( 27) 1 -0.000010( 40) 0 15 H 4 0.000002( 14) 3 0.000000( 28) 2 -0.000041( 41) 0 16 H 4 -0.000020( 15) 3 0.000001( 29) 2 0.000008( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005790172 RMS 0.001445137 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29088 NET REACTION COORDINATE UP TO THIS POINT = 11.05010 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205503 1.851141 -0.540814 2 6 0 -0.962591 1.019460 0.449148 3 6 0 0.397793 0.803801 1.068197 4 6 0 1.052998 -0.585475 0.702705 5 6 0 0.199694 -1.445010 -0.199207 6 6 0 0.457599 -1.675242 -1.468538 7 1 0 -2.188515 1.965628 -0.956335 8 1 0 -1.766716 0.433716 0.859121 9 1 0 -0.676471 -1.878003 0.250952 10 1 0 1.318384 -1.256421 -1.957122 11 1 0 -0.183084 -2.286621 -2.075021 12 1 0 -0.429192 2.449079 -0.982275 13 1 0 0.313795 0.880830 2.146863 14 1 0 1.061550 1.595107 0.742048 15 1 0 2.003357 -0.401869 0.216682 16 1 0 1.261413 -1.128467 1.618255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315570 0.000000 3 C 2.501278 1.510091 0.000000 4 C 3.547430 2.588959 1.578913 0.000000 5 C 3.599428 2.800872 2.588959 1.510091 0.000000 6 C 4.007737 3.599428 3.547430 2.501278 1.315570 7 H 1.073349 2.091293 3.483900 4.446116 4.231930 8 H 2.069752 1.076007 2.205850 3.002333 2.918293 9 H 3.848802 2.918293 3.002333 2.205850 1.076007 10 H 4.246514 4.021520 3.774197 2.755954 2.092200 11 H 4.529923 4.231930 4.446116 3.483900 2.091293 12 H 1.074745 2.092200 2.755954 3.774197 4.021520 13 H 3.236259 2.128523 1.084669 2.186793 3.305540 14 H 2.617406 2.124690 1.083103 2.180953 3.297130 15 H 3.993324 3.297130 2.180953 1.083103 2.124690 16 H 4.430046 3.305540 2.186793 1.084669 2.128523 6 7 8 9 10 6 C 0.000000 7 H 4.529923 0.000000 8 H 3.848802 2.412582 0.000000 9 H 2.069752 4.303175 2.627270 0.000000 10 H 1.074745 4.866366 4.506177 3.039968 0.000000 11 H 1.073349 4.832684 4.303175 2.412582 1.824724 12 H 4.246514 1.824724 3.039968 4.506177 4.211304 13 H 4.430046 4.131365 2.487310 3.490883 4.734949 14 H 3.993324 3.685745 3.059677 3.914637 3.934807 15 H 2.617406 4.955079 3.914637 3.059677 2.434106 16 H 3.236259 5.301315 3.490883 2.487310 3.578119 11 12 13 14 15 11 H 0.000000 12 H 4.866366 0.000000 13 H 5.301315 3.578119 0.000000 14 H 4.955079 2.434106 1.744372 0.000000 15 H 3.685745 3.934807 2.868020 2.269566 0.000000 16 H 4.131365 4.734949 2.283568 2.868020 1.744372 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): 5.2394588 2.4542842 1.8988386 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2181335098 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=4687208. SCF Done: E(RHF) = -231.682498347 A.U. after 10 cycles Convg = 0.2145D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D+01 2.27D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-03 1.65D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-05 8.37D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-07 5.76D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.07D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.70D-15 1.25D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222335 0.000721125 0.000760104 2 6 -0.000176444 0.000250840 -0.000327228 3 6 -0.000055250 0.000025815 -0.000215861 4 6 -0.000058840 0.000033428 -0.000213858 5 6 0.000004637 -0.000133118 -0.000428240 6 6 0.000526880 -0.000867484 0.000342171 7 1 -0.000029393 0.000074065 0.000065748 8 1 0.000063053 0.000036453 -0.000111588 9 1 0.000046519 0.000071510 -0.000102365 10 1 -0.000014466 -0.000167985 0.000110011 11 1 0.000047449 -0.000088867 0.000022883 12 1 -0.000111022 0.000036749 0.000163873 13 1 -0.000003243 -0.000000308 -0.000017593 14 1 -0.000005826 0.000001232 -0.000015971 15 1 -0.000005988 0.000001576 -0.000015880 16 1 -0.000005731 0.000004967 -0.000016206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867484 RMS 0.000247338 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000990( 1) 3 C 2 0.000112( 2) 1 0.000514( 16) 4 C 3 0.001302( 3) 2 0.004948( 17) 1 -0.002204( 30) 0 5 C 4 0.000120( 4) 3 0.004966( 18) 2 -0.000166( 31) 0 6 C 5 -0.000990( 5) 4 0.000972( 19) 3 0.002087( 32) 0 7 H 1 -0.000012( 6) 2 -0.000140( 20) 3 0.000134( 33) 0 8 H 2 -0.000115( 7) 1 -0.000134( 21) 6 -0.000020( 34) 0 9 H 5 -0.000115( 8) 4 0.000133( 22) 3 0.000023( 35) 0 10 H 6 -0.000141( 9) 5 -0.000222( 23) 4 0.000166( 36) 0 11 H 6 -0.000012( 10) 5 -0.000140( 24) 4 -0.000134( 37) 0 12 H 1 -0.000141( 11) 2 -0.000222( 25) 3 -0.000166( 38) 0 13 H 3 -0.000017( 12) 2 -0.000008( 26) 1 0.000002( 39) 0 14 H 3 0.000002( 13) 2 -0.000033( 27) 1 -0.000009( 40) 0 15 H 4 0.000002( 14) 3 0.000000( 28) 2 -0.000034( 41) 0 16 H 4 -0.000017( 15) 3 0.000001( 29) 2 0.000008( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004966434 RMS 0.001230750 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29083 NET REACTION COORDINATE UP TO THIS POINT = 11.34093 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.213011 1.871689 -0.526946 2 6 0 -0.964730 1.021710 0.446071 3 6 0 0.396348 0.804234 1.063022 4 6 0 1.051373 -0.584659 0.697630 5 6 0 0.199344 -1.446552 -0.203282 6 6 0 0.470346 -1.697644 -1.465970 7 1 0 -2.196959 1.988854 -0.939502 8 1 0 -1.765515 0.424015 0.845075 9 1 0 -0.685466 -1.866084 0.242593 10 1 0 1.340741 -1.293855 -1.950123 11 1 0 -0.168424 -2.312382 -2.071075 12 1 0 -0.440526 2.483084 -0.956482 13 1 0 0.312839 0.880937 2.141850 14 1 0 1.059904 1.595813 0.737106 15 1 0 2.001844 -0.401445 0.211666 16 1 0 1.259901 -1.127181 1.613552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315626 0.000000 3 C 2.501498 1.510118 0.000000 4 C 3.558183 2.590052 1.578478 0.000000 5 C 3.620805 2.805181 2.590052 1.510118 0.000000 6 C 4.056551 3.620805 3.558183 2.501498 1.315626 7 H 1.073351 2.091308 3.484058 4.455875 4.252799 8 H 2.069652 1.075964 2.205837 2.995667 2.908392 9 H 3.852459 2.908392 2.995667 2.205837 1.075964 10 H 4.309032 4.052009 3.791160 2.756318 2.092262 11 H 4.580606 4.252799 4.455875 3.484058 2.091308 12 H 1.074727 2.092262 2.756318 3.791160 4.052009 13 H 3.229904 2.127831 1.084771 2.186132 3.306014 14 H 2.615354 2.124485 1.083109 2.180846 3.298618 15 H 4.005994 3.298618 2.180846 1.083109 2.124485 16 H 4.437370 3.306014 2.186132 1.084771 2.127831 6 7 8 9 10 6 C 0.000000 7 H 4.580606 0.000000 8 H 3.852459 2.412380 0.000000 9 H 2.069652 4.306101 2.602699 0.000000 10 H 1.074727 4.930806 4.518078 3.039895 0.000000 11 H 1.073351 4.888358 4.306101 2.412380 1.824721 12 H 4.309032 1.824721 3.039895 4.518078 4.292493 13 H 4.437370 4.125687 2.491979 3.485672 4.746635 14 H 4.005994 3.684108 3.060679 3.908399 3.956039 15 H 2.615354 4.966756 3.908399 3.060679 2.430387 16 H 3.229904 5.308261 3.485672 2.491979 3.568486 11 12 13 14 15 11 H 0.000000 12 H 4.930806 0.000000 13 H 5.308261 3.568486 0.000000 14 H 4.966756 2.430387 1.744265 0.000000 15 H 3.684108 3.956039 2.867552 2.269885 0.000000 16 H 4.125687 4.746635 2.282227 2.867552 1.744265 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): 5.2916108 2.4192426 1.8834751 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9860468709 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=4687208. SCF Done: E(RHF) = -231.682642079 A.U. after 10 cycles Convg = 0.2078D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D+01 2.26D+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= 5.07D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.42D-03 1.64D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-05 8.34D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 5.71D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-10 4.09D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-12 2.39D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-15 1.20D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.66 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 -0.000172874 0.000576824 0.000671975 2 6 -0.000163700 0.000252273 -0.000303556 3 6 -0.000049681 0.000023783 -0.000186988 4 6 -0.000051127 0.000026848 -0.000186181 5 6 0.000018586 -0.000134240 -0.000405240 6 6 0.000436997 -0.000716326 0.000331772 7 1 -0.000023845 0.000060763 0.000058173 8 1 0.000057191 0.000042750 -0.000100024 9 1 0.000049497 0.000059066 -0.000095732 10 1 -0.000023902 -0.000140825 0.000103559 11 1 0.000039916 -0.000074435 0.000022605 12 1 -0.000098614 0.000017591 0.000145236 13 1 -0.000003147 -0.000000653 -0.000015318 14 1 -0.000004700 0.000000703 -0.000013248 15 1 -0.000005114 0.000001579 -0.000013018 16 1 -0.000005483 0.000004300 -0.000014015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716326 RMS 0.000213020 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000875( 1) 3 C 2 0.000087( 2) 1 0.000340( 16) 4 C 3 0.001107( 3) 2 0.004123( 17) 1 -0.001754( 30) 0 5 C 4 0.000101( 4) 3 0.004153( 18) 2 -0.000185( 31) 0 6 C 5 -0.000875( 5) 4 0.000801( 19) 3 0.001640( 32) 0 7 H 1 -0.000012( 6) 2 -0.000122( 20) 3 0.000110( 33) 0 8 H 2 -0.000107( 7) 1 -0.000116( 21) 6 -0.000034( 34) 0 9 H 5 -0.000107( 8) 4 0.000122( 22) 3 0.000004( 35) 0 10 H 6 -0.000133( 9) 5 -0.000188( 23) 4 0.000125( 36) 0 11 H 6 -0.000012( 10) 5 -0.000122( 24) 4 -0.000110( 37) 0 12 H 1 -0.000133( 11) 2 -0.000188( 25) 3 -0.000125( 38) 0 13 H 3 -0.000015( 12) 2 -0.000008( 26) 1 0.000003( 39) 0 14 H 3 0.000001( 13) 2 -0.000027( 27) 1 -0.000008( 40) 0 15 H 4 0.000001( 14) 3 -0.000001( 28) 2 -0.000028( 41) 0 16 H 4 -0.000015( 15) 3 0.000000( 29) 2 0.000008( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004152624 RMS 0.001021514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29089 NET REACTION COORDINATE UP TO THIS POINT = 11.63182 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220456 1.892126 -0.512879 2 6 0 -0.966946 1.024285 0.442951 3 6 0 0.394809 0.804673 1.057724 4 6 0 1.049667 -0.583865 0.692426 5 6 0 0.199172 -1.448311 -0.207542 6 6 0 0.483092 -1.720019 -1.463166 7 1 0 -2.205342 2.012198 -0.922351 8 1 0 -1.764524 0.415224 0.830920 9 1 0 -0.693955 -1.854773 0.233727 10 1 0 1.362720 -1.330835 -1.942536 11 1 0 -0.153578 -2.338294 -2.066883 12 1 0 -0.451665 2.516325 -0.930421 13 1 0 0.311801 0.880965 2.136720 14 1 0 1.058268 1.596482 0.732145 15 1 0 2.000307 -0.400986 0.206649 16 1 0 1.258256 -1.125866 1.608761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315685 0.000000 3 C 2.501685 1.510149 0.000000 4 C 3.568858 2.591353 1.578075 0.000000 5 C 3.642402 2.810107 2.591353 1.510149 0.000000 6 C 4.105205 3.642402 3.568858 2.501685 1.315685 7 H 1.073353 2.091327 3.484193 4.465662 4.274081 8 H 2.069552 1.075921 2.205862 2.989487 2.899529 9 H 3.856666 2.899529 2.989487 2.205862 1.075921 10 H 4.370834 4.082215 3.807730 2.756626 2.092331 11 H 4.631371 4.274081 4.465662 3.484193 2.091327 12 H 1.074712 2.092331 2.756626 3.807730 4.082215 13 H 3.223450 2.127108 1.084871 2.185443 3.306627 14 H 2.613440 2.124272 1.083117 2.180726 3.300277 15 H 4.018631 3.300277 2.180726 1.083117 2.124272 16 H 4.444507 3.306627 2.185443 1.084871 2.127108 6 7 8 9 10 6 C 0.000000 7 H 4.631371 0.000000 8 H 3.856666 2.412179 0.000000 9 H 2.069552 4.309788 2.579854 0.000000 10 H 1.074712 4.994770 4.529949 3.039826 0.000000 11 H 1.073353 4.944337 4.309788 2.412179 1.824717 12 H 4.370834 1.824717 3.039826 4.529949 4.372301 13 H 4.444507 4.119904 2.496628 3.480976 4.757817 14 H 4.018631 3.682571 3.061581 3.902546 3.976908 15 H 2.613440 4.978512 3.902546 3.061581 2.426959 16 H 3.223450 5.315118 3.480975 2.496628 3.558741 11 12 13 14 15 11 H 0.000000 12 H 4.994770 0.000000 13 H 5.315118 3.558741 0.000000 14 H 4.978512 2.426959 1.744136 0.000000 15 H 3.682571 3.976908 2.866990 2.270124 0.000000 16 H 4.119904 4.757817 2.280765 2.866990 1.744136 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): 5.3460313 2.3847036 1.8680834 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7536457530 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=4687208. SCF Done: E(RHF) = -231.682761524 A.U. after 10 cycles Convg = 0.2022D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D+01 2.24D+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= 4.99D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-03 1.64D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 8.37D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-07 5.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.37D-10 4.14D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.41D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-15 1.18D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125098 0.000438740 0.000585264 2 6 -0.000150780 0.000248426 -0.000281107 3 6 -0.000042890 0.000021794 -0.000157725 4 6 -0.000042505 0.000020978 -0.000157939 5 6 0.000028559 -0.000131840 -0.000381148 6 6 0.000350823 -0.000570385 0.000319782 7 1 -0.000018560 0.000047756 0.000050370 8 1 0.000052730 0.000048218 -0.000089637 9 1 0.000052560 0.000048577 -0.000089542 10 1 -0.000033400 -0.000116006 0.000097568 11 1 0.000032384 -0.000060264 0.000021952 12 1 -0.000087868 -0.000000515 0.000127951 13 1 -0.000002939 -0.000000880 -0.000013017 14 1 -0.000003673 0.000000246 -0.000010638 15 1 -0.000004273 0.000001516 -0.000010304 16 1 -0.000005070 0.000003639 -0.000011828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585264 RMS 0.000180744 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000764( 1) 3 C 2 0.000065( 2) 1 0.000176( 16) 4 C 3 0.000914( 3) 2 0.003316( 17) 1 -0.001325( 30) 0 5 C 4 0.000083( 4) 3 0.003355( 18) 2 -0.000200( 31) 0 6 C 5 -0.000764( 5) 4 0.000638( 19) 3 0.001214( 32) 0 7 H 1 -0.000012( 6) 2 -0.000104( 20) 3 0.000086( 33) 0 8 H 2 -0.000100( 7) 1 -0.000099( 21) 6 -0.000046( 34) 0 9 H 5 -0.000100( 8) 4 0.000111( 22) 3 -0.000013( 35) 0 10 H 6 -0.000125( 9) 5 -0.000156( 23) 4 0.000088( 36) 0 11 H 6 -0.000012( 10) 5 -0.000104( 24) 4 -0.000086( 37) 0 12 H 1 -0.000125( 11) 2 -0.000156( 25) 3 -0.000088( 38) 0 13 H 3 -0.000013( 12) 2 -0.000007( 26) 1 0.000003( 39) 0 14 H 3 0.000001( 13) 2 -0.000021( 27) 1 -0.000007( 40) 0 15 H 4 0.000001( 14) 3 -0.000002( 28) 2 -0.000023( 41) 0 16 H 4 -0.000013( 15) 3 0.000000( 29) 2 0.000008( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003354676 RMS 0.000818651 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29083 NET REACTION COORDINATE UP TO THIS POINT = 11.92264 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227827 1.912424 -0.498623 2 6 0 -0.969226 1.027141 0.439774 3 6 0 0.393187 0.805121 1.052308 4 6 0 1.047890 -0.583089 0.687097 5 6 0 0.199152 -1.450248 -0.211980 6 6 0 0.495821 -1.742341 -1.460122 7 1 0 -2.213649 2.035586 -0.904915 8 1 0 -1.763715 0.407228 0.816608 9 1 0 -0.702015 -1.843966 0.224362 10 1 0 1.384358 -1.367401 -1.934358 11 1 0 -0.138595 -2.364289 -2.062439 12 1 0 -0.462610 2.548848 -0.904067 13 1 0 0.310681 0.880924 2.131477 14 1 0 1.056641 1.597124 0.727162 15 1 0 1.998752 -0.400496 0.201626 16 1 0 1.256484 -1.124525 1.603881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315746 0.000000 3 C 2.501838 1.510186 0.000000 4 C 3.579442 2.592830 1.577702 0.000000 5 C 3.664150 2.815554 2.592830 1.510186 0.000000 6 C 4.153643 3.664150 3.579442 2.501838 1.315746 7 H 1.073354 2.091349 3.484303 4.475444 4.295673 8 H 2.069450 1.075876 2.205925 2.983727 2.891550 9 H 3.861302 2.891549 2.983727 2.205925 1.075876 10 H 4.431940 4.112139 3.823931 2.756879 2.092406 11 H 4.682117 4.295673 4.475444 3.484303 2.091349 12 H 1.074699 2.092406 2.756879 3.823931 4.112139 13 H 3.216896 2.126358 1.084969 2.184731 3.307355 14 H 2.611657 2.124054 1.083125 2.180599 3.302083 15 H 4.031223 3.302083 2.180599 1.083125 2.124054 16 H 4.451447 3.307355 2.184731 1.084969 2.126358 6 7 8 9 10 6 C 0.000000 7 H 4.682117 0.000000 8 H 3.861302 2.411977 0.000000 9 H 2.069450 4.314074 2.558484 0.000000 10 H 1.074699 5.058234 4.541749 3.039759 0.000000 11 H 1.073354 5.000461 4.314074 2.411977 1.824713 12 H 4.431940 1.824713 3.039759 4.541749 4.450820 13 H 4.451447 4.114020 2.501277 3.476733 4.768518 14 H 4.031223 3.681130 3.062395 3.897022 3.997436 15 H 2.611657 4.990316 3.897022 3.062395 2.423801 16 H 3.216896 5.321859 3.476733 2.501277 3.548870 11 12 13 14 15 11 H 0.000000 12 H 5.058234 0.000000 13 H 5.321859 3.548870 0.000000 14 H 4.990316 2.423801 1.743989 0.000000 15 H 3.681130 3.997436 2.866347 2.270297 0.000000 16 H 4.114020 4.768518 2.279195 2.866348 1.743989 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): 5.4027317 2.3507484 1.8527122 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5218850262 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=4687208. SCF Done: E(RHF) = -231.682857604 A.U. after 10 cycles Convg = 0.1974D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D+01 2.22D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-05 8.39D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 5.60D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-10 4.19D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-12 2.43D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D-15 1.16D-08. Inverted reduced A of dimension 311 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 -0.000079287 0.000307045 0.000499661 2 6 -0.000137724 0.000240382 -0.000259222 3 6 -0.000035158 0.000019787 -0.000128148 4 6 -0.000033220 0.000015675 -0.000129228 5 6 0.000035449 -0.000126810 -0.000355824 6 6 0.000268239 -0.000429834 0.000305802 7 1 -0.000013569 0.000035149 0.000042402 8 1 0.000049308 0.000052961 -0.000080054 9 1 0.000055622 0.000039574 -0.000083577 10 1 -0.000042807 -0.000093114 0.000091779 11 1 0.000024919 -0.000046459 0.000020933 12 1 -0.000078429 -0.000017581 0.000111650 13 1 -0.000002633 -0.000001010 -0.000010693 14 1 -0.000002727 -0.000000158 -0.000008126 15 1 -0.000003464 0.000001405 -0.000007714 16 1 -0.000004518 0.000002986 -0.000009641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499661 RMS 0.000150859 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000654( 1) 3 C 2 0.000045( 2) 1 0.000023( 16) 4 C 3 0.000723( 3) 2 0.002531( 17) 1 -0.000917( 30) 0 5 C 4 0.000067( 4) 3 0.002578( 18) 2 -0.000214( 31) 0 6 C 5 -0.000654( 5) 4 0.000482( 19) 3 0.000808( 32) 0 7 H 1 -0.000011( 6) 2 -0.000086( 20) 3 0.000064( 33) 0 8 H 2 -0.000095( 7) 1 -0.000083( 21) 6 -0.000057( 34) 0 9 H 5 -0.000095( 8) 4 0.000100( 22) 3 -0.000027( 35) 0 10 H 6 -0.000119( 9) 5 -0.000125( 23) 4 0.000053( 36) 0 11 H 6 -0.000011( 10) 5 -0.000086( 24) 4 -0.000064( 37) 0 12 H 1 -0.000119( 11) 2 -0.000125( 25) 3 -0.000053( 38) 0 13 H 3 -0.000011( 12) 2 -0.000006( 26) 1 0.000003( 39) 0 14 H 3 0.000001( 13) 2 -0.000016( 27) 1 -0.000006( 40) 0 15 H 4 0.000001( 14) 3 -0.000002( 28) 2 -0.000017( 41) 0 16 H 4 -0.000011( 15) 3 -0.000001( 29) 2 0.000007( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002577619 RMS 0.000623693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29075 NET REACTION COORDINATE UP TO THIS POINT = 12.21340 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235120 1.932569 -0.484177 2 6 0 -0.971558 1.030241 0.436527 3 6 0 0.391491 0.805579 1.046779 4 6 0 1.046051 -0.582327 0.681648 5 6 0 0.199263 -1.452329 -0.216591 6 6 0 0.508526 -1.764600 -1.456832 7 1 0 -2.221869 2.058962 -0.887219 8 1 0 -1.763064 0.399928 0.802091 9 1 0 -0.709707 -1.833574 0.214499 10 1 0 1.405690 -1.403593 -1.925583 11 1 0 -0.123512 -2.390320 -2.057741 12 1 0 -0.473369 2.580700 -0.877392 13 1 0 0.309481 0.880821 2.126122 14 1 0 1.055021 1.597745 0.722156 15 1 0 1.997182 -0.399980 0.196593 16 1 0 1.254593 -1.123163 1.598912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315810 0.000000 3 C 2.501959 1.510227 0.000000 4 C 3.589928 2.594456 1.577356 0.000000 5 C 3.685999 2.821442 2.594456 1.510227 0.000000 6 C 4.201835 3.685999 3.589928 2.501959 1.315810 7 H 1.073355 2.091374 3.484389 4.485203 4.317498 8 H 2.069347 1.075831 2.206022 2.978332 2.884319 9 H 3.866269 2.884319 2.978332 2.206022 1.075831 10 H 4.492382 4.141789 3.839789 2.757076 2.092486 11 H 4.732773 4.317498 4.485203 3.484389 2.091374 12 H 1.074689 2.092486 2.757076 3.839789 4.141789 13 H 3.210238 2.125587 1.085066 2.183997 3.308177 14 H 2.609999 2.123834 1.083134 2.180466 3.304015 15 H 4.043762 3.304015 2.180466 1.083134 2.123834 16 H 4.458186 3.308177 2.183997 1.085066 2.125587 6 7 8 9 10 6 C 0.000000 7 H 4.732773 0.000000 8 H 3.866270 2.411776 0.000000 9 H 2.069347 4.318826 2.538378 0.000000 10 H 1.074689 5.121198 4.553449 3.039694 0.000000 11 H 1.073355 5.056613 4.318826 2.411776 1.824707 12 H 4.492382 1.824707 3.039694 4.553449 4.528151 13 H 4.458186 4.108037 2.505944 3.472893 4.778758 14 H 4.043761 3.679785 3.063129 3.891778 4.017651 15 H 2.609999 5.002143 3.891778 3.063129 2.420895 16 H 3.210238 5.328466 3.472893 2.505944 3.538861 11 12 13 14 15 11 H 0.000000 12 H 5.121197 0.000000 13 H 5.328466 3.538861 0.000000 14 H 5.002142 2.420895 1.743827 0.000000 15 H 3.679785 4.017651 2.865636 2.270416 0.000000 16 H 4.108037 4.778758 2.277529 2.865636 1.743827 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): 5.4617475 2.3174282 1.8373958 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2914313711 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=4687208. SCF Done: E(RHF) = -231.682931220 A.U. after 10 cycles Convg = 0.1933D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D+01 2.20D+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= 4.81D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.09D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.88D-05 8.38D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-07 5.54D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-10 4.24D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-12 2.44D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.29D-15 1.14D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.94 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 -0.000035419 0.000181437 0.000415170 2 6 -0.000124721 0.000229269 -0.000237717 3 6 -0.000026700 0.000017734 -0.000098304 4 6 -0.000023441 0.000010820 -0.000100120 5 6 0.000039989 -0.000119979 -0.000329600 6 6 0.000189040 -0.000294493 0.000289962 7 1 -0.000008877 0.000022984 0.000034332 8 1 0.000046740 0.000057186 -0.000071085 9 1 0.000058748 0.000031728 -0.000077784 10 1 -0.000052169 -0.000071851 0.000086134 11 1 0.000017561 -0.000033073 0.000019584 12 1 -0.000070124 -0.000033779 0.000096149 13 1 -0.000002242 -0.000001060 -0.000008347 14 1 -0.000001847 -0.000000524 -0.000005695 15 1 -0.000002688 0.000001258 -0.000005226 16 1 -0.000003848 0.000002344 -0.000007451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415170 RMS 0.000124092 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000546( 1) 3 C 2 0.000027( 2) 1 -0.000121( 16) 4 C 3 0.000538( 3) 2 0.001771( 17) 1 -0.000528( 30) 0 5 C 4 0.000052( 4) 3 0.001824( 18) 2 -0.000225( 31) 0 6 C 5 -0.000546( 5) 4 0.000335( 19) 3 0.000423( 32) 0 7 H 1 -0.000011( 6) 2 -0.000068( 20) 3 0.000042( 33) 0 8 H 2 -0.000090( 7) 1 -0.000068( 21) 6 -0.000065( 34) 0 9 H 5 -0.000090( 8) 4 0.000089( 22) 3 -0.000040( 35) 0 10 H 6 -0.000114( 9) 5 -0.000096( 23) 4 0.000021( 36) 0 11 H 6 -0.000011( 10) 5 -0.000068( 24) 4 -0.000042( 37) 0 12 H 1 -0.000114( 11) 2 -0.000096( 25) 3 -0.000021( 38) 0 13 H 3 -0.000008( 12) 2 -0.000005( 26) 1 0.000003( 39) 0 14 H 3 0.000000( 13) 2 -0.000011( 27) 1 -0.000005( 40) 0 15 H 4 0.000000( 14) 3 -0.000002( 28) 2 -0.000012( 41) 0 16 H 4 -0.000008( 15) 3 -0.000001( 29) 2 0.000006( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001823784 RMS 0.000438558 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29073 NET REACTION COORDINATE UP TO THIS POINT = 12.50413 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242333 1.952551 -0.469541 2 6 0 -0.973934 1.033557 0.433197 3 6 0 0.389728 0.806049 1.041137 4 6 0 1.044154 -0.581574 0.676081 5 6 0 0.199487 -1.454526 -0.221370 6 6 0 0.521202 -1.786788 -1.453291 7 1 0 -2.229993 2.082288 -0.869276 8 1 0 -1.762548 0.393249 0.787327 9 1 0 -0.717084 -1.823519 0.204136 10 1 0 1.426747 -1.439456 -1.916202 11 1 0 -0.108358 -2.416354 -2.052785 12 1 0 -0.483952 2.611924 -0.850362 13 1 0 0.308202 0.880660 2.120656 14 1 0 1.053410 1.598351 0.717125 15 1 0 1.995602 -0.399441 0.191545 16 1 0 1.252585 -1.121783 1.593852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315875 0.000000 3 C 2.502047 1.510273 0.000000 4 C 3.600315 2.596213 1.577035 0.000000 5 C 3.707912 2.827708 2.596213 1.510273 0.000000 6 C 4.249763 3.707913 3.600314 2.502047 1.315875 7 H 1.073355 2.091401 3.484452 4.494923 4.339494 8 H 2.069243 1.075786 2.206155 2.973253 2.877729 9 H 3.871490 2.877729 2.973253 2.206155 1.075786 10 H 4.552201 4.171180 3.855329 2.757221 2.092570 11 H 4.783294 4.339495 4.494922 3.484452 2.091401 12 H 1.074681 2.092570 2.757221 3.855329 4.171179 13 H 3.203472 2.124798 1.085160 2.183243 3.309078 14 H 2.608461 2.123613 1.083143 2.180331 3.306057 15 H 4.056245 3.306058 2.180331 1.083143 2.123613 16 H 4.464722 3.309078 2.183243 1.085160 2.124798 6 7 8 9 10 6 C 0.000000 7 H 4.783294 0.000000 8 H 3.871491 2.411575 0.000000 9 H 2.069243 4.323938 2.519358 0.000000 10 H 1.074681 5.183675 4.565028 3.039631 0.000000 11 H 1.073355 5.112711 4.323939 2.411575 1.824700 12 H 4.552200 1.824700 3.039631 4.565027 4.604396 13 H 4.464722 4.101955 2.510646 3.469415 4.788560 14 H 4.056244 3.678532 3.063792 3.886772 4.037581 15 H 2.608461 5.013978 3.886773 3.063792 2.418228 16 H 3.203472 5.334925 3.469414 2.510645 3.528701 11 12 13 14 15 11 H 0.000000 12 H 5.183673 0.000000 13 H 5.334925 3.528701 0.000000 14 H 5.013976 2.418228 1.743650 0.000000 15 H 3.678532 4.037583 2.864863 2.270491 0.000000 16 H 4.101956 4.788560 2.275776 2.864864 1.743650 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): 5.5231360 2.2847729 1.8221578 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0627526262 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=4687208. SCF Done: E(RHF) = -231.682983215 A.U. after 10 cycles Convg = 0.1903D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D+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= 4.72D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D-03 1.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.80D-05 8.36D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 5.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-10 4.28D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 2.45D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-15 1.12D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 56.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006568 0.000061555 0.000331696 2 6 -0.000111901 0.000215907 -0.000216406 3 6 -0.000017670 0.000015617 -0.000068219 4 6 -0.000013293 0.000006313 -0.000070654 5 6 0.000042727 -0.000111970 -0.000302674 6 6 0.000112992 -0.000164076 0.000272338 7 1 -0.000004476 0.000011276 0.000026201 8 1 0.000044875 0.000061036 -0.000062568 9 1 0.000061976 0.000024788 -0.000072110 10 1 -0.000061516 -0.000051967 0.000080569 11 1 0.000010334 -0.000020126 0.000017937 12 1 -0.000062797 -0.000049239 0.000081281 13 1 -0.000001774 -0.000001042 -0.000005980 14 1 -0.000001024 -0.000000867 -0.000003337 15 1 -0.000001946 0.000001085 -0.000002820 16 1 -0.000003076 0.000001712 -0.000005254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331696 RMS 0.000101766 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000439( 1) 3 C 2 0.000010( 2) 1 -0.000256( 16) 4 C 3 0.000357( 3) 2 0.001035( 17) 1 -0.000156( 30) 0 5 C 4 0.000039( 4) 3 0.001094( 18) 2 -0.000235( 31) 0 6 C 5 -0.000439( 5) 4 0.000195( 19) 3 0.000055( 32) 0 7 H 1 -0.000010( 6) 2 -0.000050( 20) 3 0.000020( 33) 0 8 H 2 -0.000086( 7) 1 -0.000053( 21) 6 -0.000073( 34) 0 9 H 5 -0.000086( 8) 4 0.000078( 22) 3 -0.000052( 35) 0 10 H 6 -0.000109( 9) 5 -0.000067( 23) 4 -0.000009( 36) 0 11 H 6 -0.000010( 10) 5 -0.000050( 24) 4 -0.000020( 37) 0 12 H 1 -0.000109( 11) 2 -0.000067( 25) 3 0.000009( 38) 0 13 H 3 -0.000006( 12) 2 -0.000004( 26) 1 0.000002( 39) 0 14 H 3 0.000000( 13) 2 -0.000006( 27) 1 -0.000004( 40) 0 15 H 4 0.000000( 14) 3 -0.000002( 28) 2 -0.000007( 41) 0 16 H 4 -0.000006( 15) 3 -0.000001( 29) 2 0.000005( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001094057 RMS 0.000269071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 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: 2 CHANGE IN THE REACTION COORDINATE = 0.29079 NET REACTION COORDINATE UP TO THIS POINT = 12.79492 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249468 1.972365 -0.454710 2 6 0 -0.976346 1.037065 0.429777 3 6 0 0.387906 0.806534 1.035381 4 6 0 1.042203 -0.580830 0.670399 5 6 0 0.199809 -1.456817 -0.226320 6 6 0 0.533848 -1.808905 -1.449493 7 1 0 -2.238021 2.105531 -0.851097 8 1 0 -1.762148 0.387126 0.772281 9 1 0 -0.724191 -1.813732 0.193263 10 1 0 1.447562 -1.475034 -1.906202 11 1 0 -0.093150 -2.442363 -2.047571 12 1 0 -0.494370 2.642555 -0.822950 13 1 0 0.306851 0.880454 2.115076 14 1 0 1.051808 1.598945 0.712056 15 1 0 1.994016 -0.398887 0.186488 16 1 0 1.250455 -1.120388 1.588703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315941 0.000000 3 C 2.502105 1.510326 0.000000 4 C 3.610600 2.598081 1.576736 0.000000 5 C 3.729860 2.834299 2.598081 1.510326 0.000000 6 C 4.297419 3.729864 3.610597 2.502106 1.315941 7 H 1.073356 2.091431 3.484492 4.504593 4.361615 8 H 2.069138 1.075739 2.206321 2.968451 2.871689 9 H 3.876895 2.871683 2.968453 2.206321 1.075739 10 H 4.611437 4.200330 3.870572 2.757315 2.092659 11 H 4.833642 4.361618 4.504590 3.484493 2.091430 12 H 1.074675 2.092659 2.757313 3.870576 4.200321 13 H 3.196592 2.123994 1.085253 2.182472 3.310049 14 H 2.607040 2.123394 1.083153 2.180195 3.308192 15 H 4.068680 3.308202 2.180195 1.083153 2.123394 16 H 4.471049 3.310039 2.182472 1.085253 2.123994 6 7 8 9 10 6 C 0.000000 7 H 4.833647 0.000000 8 H 3.876909 2.411375 0.000000 9 H 2.069138 4.329317 2.501277 0.000000 10 H 1.074675 5.245685 4.576477 3.039569 0.000000 11 H 1.073356 5.168690 4.329333 2.411374 1.824693 12 H 4.611429 1.824693 3.039569 4.576461 4.679644 13 H 4.471054 4.095774 2.515398 3.466273 4.797938 14 H 4.068663 3.677371 3.064389 3.881969 4.057246 15 H 2.607043 5.025816 3.881975 3.064389 2.415792 16 H 3.196594 5.341222 3.466254 2.515394 3.518378 11 12 13 14 15 11 H 0.000000 12 H 5.245671 0.000000 13 H 5.341230 3.518373 0.000000 14 H 5.025797 2.415788 1.743460 0.000000 15 H 3.677373 4.057265 2.864034 2.270531 0.000000 16 H 4.095776 4.797940 2.273945 2.864043 1.743460 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): 5.5869675 2.2528007 1.8070155 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8361957642 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=4687208. SCF Done: E(RHF) = -231.683014339 A.U. after 10 cycles Convg = 0.1881D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D+01 2.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.63D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-03 1.61D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 8.32D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 5.40D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-10 4.31D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-12 2.46D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-15 1.10D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 56.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046696 -0.000052951 0.000249063 2 6 -0.000099323 0.000200874 -0.000195032 3 6 -0.000008148 0.000013446 -0.000037949 4 6 -0.000002901 0.000002037 -0.000040799 5 6 0.000044043 -0.000103242 -0.000275176 6 6 0.000039922 -0.000038241 0.000252954 7 1 -0.000000353 0.000000025 0.000018045 8 1 0.000043564 0.000064585 -0.000054334 9 1 0.000065363 0.000018569 -0.000066529 10 1 -0.000070897 -0.000033266 0.000075050 11 1 0.000003256 -0.000007622 0.000016001 12 1 -0.000056289 -0.000064032 0.000066870 13 1 -0.000001221 -0.000000956 -0.000003596 14 1 -0.000000244 -0.000001196 -0.000001059 15 1 -0.000001237 0.000000882 -0.000000467 16 1 -0.000002229 0.000001088 -0.000003041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275176 RMS 0.000086151 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000334( 1) 3 C 2 -0.000004( 2) 1 -0.000382( 16) 4 C 3 0.000182( 3) 2 0.000325( 17) 1 0.000199( 30) 0 5 C 4 0.000027( 4) 3 0.000389( 18) 2 -0.000244( 31) 0 6 C 5 -0.000334( 5) 4 0.000063( 19) 3 -0.000297( 32) 0 7 H 1 -0.000009( 6) 2 -0.000032( 20) 3 0.000000( 33) 0 8 H 2 -0.000082( 7) 1 -0.000038( 21) 6 -0.000080( 34) 0 9 H 5 -0.000082( 8) 4 0.000067( 22) 3 -0.000063( 35) 0 10 H 6 -0.000105( 9) 5 -0.000038( 23) 4 -0.000037( 36) 0 11 H 6 -0.000009( 10) 5 -0.000032( 24) 4 0.000000( 37) 0 12 H 1 -0.000105( 11) 2 -0.000038( 25) 3 0.000037( 38) 0 13 H 3 -0.000003( 12) 2 -0.000003( 26) 1 0.000002( 39) 0 14 H 3 0.000000( 13) 2 -0.000001( 27) 1 -0.000003( 40) 0 15 H 4 0.000000( 14) 3 -0.000002( 28) 2 -0.000002( 41) 0 16 H 4 -0.000003( 15) 3 -0.000001( 29) 2 0.000003( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000388535 RMS 0.000147174 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 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: 2 CHANGE IN THE REACTION COORDINATE = 0.29086 NET REACTION COORDINATE UP TO THIS POINT = 13.08578 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257368 1.987555 -0.441567 2 6 0 -0.978193 1.040951 0.428862 3 6 0 0.388903 0.808310 1.027387 4 6 0 1.038394 -0.582578 0.668202 5 6 0 0.199059 -1.457716 -0.232284 6 6 0 0.546815 -1.826892 -1.446577 7 1 0 -2.247979 2.124020 -0.831676 8 1 0 -1.761116 0.385171 0.766455 9 1 0 -0.733973 -1.801641 0.178041 10 1 0 1.470139 -1.507235 -1.894137 11 1 0 -0.077988 -2.461133 -2.046111 12 1 0 -0.505405 2.664363 -0.803792 13 1 0 0.313904 0.888614 2.107183 14 1 0 1.052991 1.597387 0.696258 15 1 0 1.994715 -0.406053 0.191091 16 1 0 1.237582 -1.121885 1.588791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315920 0.000000 3 C 2.501730 1.510398 0.000000 4 C 3.620455 2.599952 1.576522 0.000000 5 C 3.746315 2.840136 2.599555 1.510372 0.000000 6 C 4.337641 3.750659 3.617972 2.502451 1.315954 7 H 1.073368 2.091495 3.484301 4.513929 4.379053 8 H 2.068990 1.075633 2.206743 2.963688 2.869843 9 H 3.875031 2.864068 2.965482 2.206277 1.075732 10 H 4.665063 4.228936 3.881510 2.758075 2.092810 11 H 4.874046 4.381832 4.511500 3.484649 2.091309 12 H 1.074580 2.092469 2.756435 3.884933 4.220714 13 H 3.189466 2.123554 1.085372 2.181732 3.315352 14 H 2.604733 2.122929 1.083191 2.180194 3.305306 15 H 4.087256 3.314896 2.180069 1.083211 2.123587 16 H 4.473896 3.306501 2.181990 1.085363 2.123117 6 7 8 9 10 6 C 0.000000 7 H 4.878390 0.000000 8 H 3.888095 2.411360 0.000000 9 H 2.068922 4.326957 2.486645 0.000000 10 H 1.074718 5.304643 4.593578 3.039524 0.000000 11 H 1.073351 5.216066 4.341071 2.410829 1.824751 12 H 4.657436 1.824640 3.039277 4.578365 4.742769 13 H 4.478552 4.089788 2.521253 3.472335 4.804949 14 H 4.071074 3.675368 3.064897 3.874942 4.064829 15 H 2.607135 5.044579 3.881153 3.064894 2.415772 16 H 3.191810 5.342630 3.455379 2.517799 3.511889 11 12 13 14 15 11 H 0.000000 12 H 5.291196 0.000000 13 H 5.350163 3.506897 0.000000 14 H 5.027056 2.411884 1.743363 0.000000 15 H 3.677571 4.082627 2.858793 2.270641 0.000000 16 H 4.091067 4.806051 2.272447 2.867948 1.743339 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): 5.6433154 2.2262101 1.7942638 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6470813325 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=4687208. SCF Done: E(RHF) = -231.683027414 A.U. after 10 cycles Convg = 0.3483D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D+01 2.14D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-05 8.27D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 5.35D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-10 4.34D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-12 2.46D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.96D-15 1.08D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 56.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009252 -0.000115564 0.000121941 2 6 -0.000038321 0.000135765 -0.000065573 3 6 0.000061974 0.000044709 -0.000062020 4 6 -0.000021602 -0.000046473 0.000056863 5 6 0.000004131 -0.000066562 -0.000243941 6 6 0.000048925 0.000076628 0.000188235 7 1 0.000008069 -0.000012487 0.000022105 8 1 0.000010991 0.000026569 -0.000005834 9 1 0.000092855 0.000032667 -0.000083230 10 1 -0.000100203 -0.000033201 0.000088798 11 1 0.000003604 0.000004963 -0.000002306 12 1 -0.000017089 -0.000030660 0.000014139 13 1 0.000017207 0.000009640 -0.000031451 14 1 -0.000010635 -0.000021493 -0.000012729 15 1 -0.000025698 -0.000016213 0.000030646 16 1 -0.000024955 0.000011713 -0.000015646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243941 RMS 0.000067605 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000158( 1) 3 C 2 -0.000014( 2) 1 -0.000255( 16) 4 C 3 0.000018( 3) 2 -0.000241( 17) 1 0.000412( 30) 0 5 C 4 0.000002( 4) 3 -0.000166( 18) 2 0.000187( 31) 0 6 C 5 -0.000216( 5) 4 -0.000174( 19) 3 -0.000438( 32) 0 7 H 1 -0.000017( 6) 2 -0.000032( 20) 3 -0.000023( 33) 0 8 H 2 -0.000020( 7) 1 0.000008( 21) 6 -0.000037( 34) 0 9 H 5 -0.000116( 8) 4 0.000073( 22) 3 -0.000078( 35) 0 10 H 6 -0.000133( 9) 5 -0.000021( 23) 4 -0.000060( 36) 0 11 H 6 -0.000003( 10) 5 0.000012( 24) 4 -0.000001( 37) 0 12 H 1 -0.000034( 11) 2 0.000006( 25) 3 0.000028( 38) 0 13 H 3 -0.000033( 12) 2 0.000033( 26) 1 -0.000013( 39) 0 14 H 3 -0.000014( 13) 2 -0.000020( 27) 1 -0.000037( 40) 0 15 H 4 -0.000040( 14) 3 -0.000005( 28) 2 0.000035( 41) 0 16 H 4 -0.000022( 15) 3 -0.000027( 29) 2 0.000037( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000438012 RMS 0.000130215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256481 1.987051 -0.442279 2 6 0 -0.978145 1.040621 0.428389 3 6 0 0.388254 0.807937 1.028438 4 6 0 1.039025 -0.581932 0.667671 5 6 0 0.199334 -1.457841 -0.231722 6 6 0 0.545655 -1.826224 -1.446442 7 1 0 -2.246671 2.123243 -0.833486 8 1 0 -1.761363 0.384729 0.764977 9 1 0 -0.732638 -1.802868 0.179693 10 1 0 1.467887 -1.505391 -1.894996 11 1 0 -0.079271 -2.460937 -2.045342 12 1 0 -0.504247 2.663964 -0.803624 13 1 0 0.311664 0.886315 2.108224 14 1 0 1.052348 1.597938 0.699630 15 1 0 1.994208 -0.403966 0.188915 16 1 0 1.240568 -1.121203 1.587723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315775 0.000000 3 C 2.501694 1.510379 0.000000 4 C 3.619532 2.599790 1.576512 0.000000 5 C 3.745799 2.839809 2.599508 1.510366 0.000000 6 C 4.335563 3.749101 3.617819 2.502229 1.315747 7 H 1.073344 2.091306 3.484196 4.513008 4.378267 8 H 2.068771 1.075601 2.206664 2.964131 2.869286 9 H 3.876177 2.864883 2.965311 2.206264 1.075582 10 H 4.661515 4.226508 3.881181 2.757529 2.092360 11 H 4.872395 4.380437 4.511346 3.484492 2.091182 12 H 1.074540 2.092290 2.756419 3.883586 4.220353 13 H 3.189948 2.123502 1.085333 2.181742 3.314066 14 H 2.605006 2.122987 1.083161 2.180145 3.306484 15 H 4.084403 3.313467 2.180045 1.083169 2.123478 16 H 4.474081 3.307601 2.181930 1.085324 2.123175 6 7 8 9 10 6 C 0.000000 7 H 4.875560 0.000000 8 H 3.886003 2.411025 0.000000 9 H 2.068549 4.328184 2.487250 0.000000 10 H 1.074545 5.300163 4.590868 3.038937 0.000000 11 H 1.073347 5.213533 4.338795 2.410544 1.824656 12 H 4.655889 1.824640 3.039040 4.579483 4.739613 13 H 4.477530 4.090077 2.520583 3.470087 4.804465 14 H 4.072745 3.675584 3.064819 3.875822 4.066376 15 H 2.606821 5.041542 3.880490 3.064752 2.415127 16 H 3.191570 5.343175 3.457792 2.518087 3.511212 11 12 13 14 15 11 H 0.000000 12 H 5.290282 0.000000 13 H 5.348742 3.507792 0.000000 14 H 5.028906 2.412296 1.743318 0.000000 15 H 3.677274 4.079168 2.859988 2.270584 0.000000 16 H 4.090969 4.805248 2.272424 2.866681 1.743291 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): 5.6412158 2.2276336 1.7949879 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6667208109 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=4687208. SCF Done: E(RHF) = -231.683026229 A.U. after 8 cycles Convg = 0.6887D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D+01 2.14D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-05 8.27D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 5.35D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-10 4.34D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-12 2.45D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.96D-15 1.08D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 56.16 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 -0.000036454 0.000002378 0.000025559 2 6 -0.000000293 0.000017368 0.000026529 3 6 0.000037082 0.000021209 -0.000052043 4 6 -0.000033463 -0.000034079 0.000034067 5 6 -0.000014851 0.000012517 -0.000033374 6 6 0.000049761 -0.000016812 -0.000000271 7 1 -0.000004312 0.000000938 0.000007010 8 1 0.000001394 0.000003354 0.000007357 9 1 -0.000003676 0.000006462 -0.000009284 10 1 0.000006531 -0.000007016 0.000006188 11 1 0.000004626 0.000001397 -0.000003354 12 1 -0.000004318 -0.000001880 -0.000002468 13 1 0.000010561 0.000010085 -0.000006678 14 1 0.000001580 -0.000004224 -0.000014346 15 1 0.000000302 -0.000009744 0.000011669 16 1 -0.000014472 -0.000001952 0.000003439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052043 RMS 0.000018613 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000030( 1) 3 C 2 0.000003( 2) 1 0.000130( 16) 4 C 3 0.000039( 3) 2 0.000071( 17) 1 -0.000154( 30) 0 5 C 4 0.000000( 4) 3 0.000115( 18) 2 0.000284( 31) 0 6 C 5 -0.000023( 5) 4 -0.000083( 19) 3 0.000141( 32) 0 7 H 1 0.000000( 6) 2 -0.000017( 20) 3 0.000002( 33) 0 8 H 2 0.000001( 7) 1 0.000016( 21) 6 -0.000005( 34) 0 9 H 5 -0.000005( 8) 4 0.000018( 22) 3 0.000011( 35) 0 10 H 6 -0.000001( 9) 5 -0.000021( 23) 4 0.000009( 36) 0 11 H 6 -0.000002( 10) 5 0.000008( 24) 4 -0.000007( 37) 0 12 H 1 -0.000003( 11) 2 0.000009( 25) 3 -0.000002( 38) 0 13 H 3 -0.000008( 12) 2 0.000022( 26) 1 -0.000016( 39) 0 14 H 3 0.000004( 13) 2 -0.000019( 27) 1 -0.000019( 40) 0 15 H 4 -0.000009( 14) 3 0.000013( 28) 2 0.000022( 41) 0 16 H 4 0.000002( 15) 3 -0.000011( 29) 2 0.000027( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000284080 RMS 0.000064381 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000066 Magnitude of corrector gradient = 0.0001297685 Magnitude of analytic gradient = 0.0001289540 Magnitude of difference = 0.0000072102 Angle between gradients (degrees)= 3.1735 Pt 92 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255843 1.987489 -0.442407 2 6 0 -0.978208 1.040311 0.427662 3 6 0 0.387375 0.807465 1.029495 4 6 0 1.039824 -0.581097 0.666709 5 6 0 0.199742 -1.458252 -0.231110 6 6 0 0.544768 -1.826341 -1.446296 7 1 0 -2.245581 2.123528 -0.834813 8 1 0 -1.761588 0.383691 0.762439 9 1 0 -0.731153 -1.804424 0.181792 10 1 0 1.465923 -1.504326 -1.896212 11 1 0 -0.080166 -2.461958 -2.044228 12 1 0 -0.503496 2.665188 -0.802043 13 1 0 0.308790 0.883388 2.109312 14 1 0 1.051481 1.598685 0.703644 15 1 0 1.993533 -0.401261 0.185717 16 1 0 1.244542 -1.120248 1.586133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315769 0.000000 3 C 2.501822 1.510376 0.000000 4 C 3.619096 2.599723 1.576518 0.000000 5 C 3.746532 2.839783 2.599578 1.510370 0.000000 6 C 4.335353 3.748182 3.618183 2.502099 1.315754 7 H 1.073346 2.091276 3.484268 4.512588 4.378722 8 H 2.068719 1.075598 2.206568 2.964438 2.868224 9 H 3.878599 2.866009 2.965075 2.206362 1.075588 10 H 4.659863 4.224849 3.881675 2.757258 2.092344 11 H 4.872948 4.379796 4.511706 3.484421 2.091213 12 H 1.074542 2.092308 2.756686 3.882968 4.221761 13 H 3.190359 2.123425 1.085332 2.181796 3.312513 14 H 2.605445 2.123107 1.083165 2.180127 3.308185 15 H 4.081557 3.311784 2.180074 1.083168 2.123360 16 H 4.474922 3.309182 2.181894 1.085327 2.123258 6 7 8 9 10 6 C 0.000000 7 H 4.874569 0.000000 8 H 3.883558 2.410912 0.000000 9 H 2.068605 4.330795 2.487327 0.000000 10 H 1.074544 5.297467 4.588012 3.038965 0.000000 11 H 1.073347 5.213290 4.336159 2.410664 1.824653 12 H 4.657011 1.824645 3.039018 4.582270 4.739268 13 H 4.476680 4.090310 2.519967 3.467153 4.804618 14 H 4.075513 3.675993 3.064804 3.877018 4.069360 15 H 2.606384 5.038465 3.879393 3.064767 2.414446 16 H 3.191218 5.344532 3.460798 2.518659 3.510449 11 12 13 14 15 11 H 0.000000 12 H 5.292434 0.000000 13 H 5.347385 3.508648 0.000000 14 H 5.031923 2.412981 1.743314 0.000000 15 H 3.676867 4.076020 2.861625 2.270572 0.000000 16 H 4.090789 4.805055 2.272423 2.865076 1.743300 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): 5.6408973 2.2277659 1.7950486 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6674228506 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=4687208. SCF Done: E(RHF) = -231.683025243 A.U. after 8 cycles Convg = 0.8465D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D+01 2.14D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-05 8.27D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 5.35D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-10 4.34D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-12 2.45D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.96D-15 1.08D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 56.16 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 -0.000023529 0.000012814 0.000023416 2 6 -0.000002335 0.000012007 0.000010723 3 6 0.000018914 0.000011801 -0.000029322 4 6 -0.000016912 -0.000017028 0.000014534 5 6 -0.000007473 0.000004428 -0.000021349 6 6 0.000033003 -0.000022794 0.000003254 7 1 -0.000001698 0.000001632 0.000004907 8 1 0.000001911 0.000002505 0.000002356 9 1 -0.000000904 0.000004459 -0.000006153 10 1 0.000003680 -0.000005883 0.000004359 11 1 0.000003859 0.000000021 -0.000000872 12 1 -0.000003426 -0.000000092 0.000000672 13 1 0.000005656 0.000004855 -0.000005855 14 1 -0.000000631 -0.000003827 -0.000007004 15 1 -0.000002095 -0.000005344 0.000006765 16 1 -0.000008021 0.000000446 -0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033003 RMS 0.000011476 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000029( 1) 3 C 2 0.000002( 2) 1 0.000076( 16) 4 C 3 0.000039( 3) 2 0.000115( 17) 1 -0.000114( 30) 0 5 C 4 0.000001( 4) 3 0.000137( 18) 2 0.000144( 31) 0 6 C 5 -0.000025( 5) 4 -0.000028( 19) 3 0.000107( 32) 0 7 H 1 -0.000001( 6) 2 -0.000010( 20) 3 0.000003( 33) 0 8 H 2 -0.000001( 7) 1 0.000007( 21) 6 -0.000003( 34) 0 9 H 5 -0.000004( 8) 4 0.000011( 22) 3 0.000006( 35) 0 10 H 6 -0.000002( 9) 5 -0.000014( 23) 4 0.000007( 36) 0 11 H 6 -0.000002( 10) 5 0.000003( 24) 4 -0.000005( 37) 0 12 H 1 -0.000003( 11) 2 0.000002( 25) 3 -0.000003( 38) 0 13 H 3 -0.000006( 12) 2 0.000011( 26) 1 -0.000008( 39) 0 14 H 3 0.000000( 13) 2 -0.000010( 27) 1 -0.000011( 40) 0 15 H 4 -0.000007( 14) 3 0.000005( 28) 2 0.000011( 41) 0 16 H 4 -0.000002( 15) 3 -0.000007( 29) 2 0.000014( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000144441 RMS 0.000045888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000052 Magnitude of corrector gradient = 0.0000799126 Magnitude of analytic gradient = 0.0000795069 Magnitude of difference = 0.0000099982 Angle between gradients (degrees)= 7.1855 Pt 92 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23247 NET REACTION COORDINATE UP TO THIS POINT = 13.31825 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 3 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000683 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.602802 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy Rx Coord 1 -0.08022 -13.31825 2 -0.08021 -13.08578 3 -0.08018 -12.79492 4 -0.08013 -12.50413 5 -0.08006 -12.21340 6 -0.07996 -11.92264 7 -0.07984 -11.63182 8 -0.07970 -11.34093 9 -0.07953 -11.05010 10 -0.07933 -10.75922 11 -0.07911 -10.46835 12 -0.07886 -10.17750 13 -0.07857 -9.88663 14 -0.07826 -9.59576 15 -0.07792 -9.30489 16 -0.07754 -9.01402 17 -0.07713 -8.72315 18 -0.07668 -8.43227 19 -0.07620 -8.14141 20 -0.07568 -7.85055 21 -0.07512 -7.55970 22 -0.07451 -7.26888 23 -0.07385 -6.97807 24 -0.07313 -6.68727 25 -0.07232 -6.39646 26 -0.07142 -6.10565 27 -0.07040 -5.81482 28 -0.06925 -5.52398 29 -0.06794 -5.23312 30 -0.06645 -4.94227 31 -0.06475 -4.65143 32 -0.06282 -4.36062 33 -0.06062 -4.06986 34 -0.05811 -3.77921 35 -0.05521 -3.48871 36 -0.05185 -3.19827 37 -0.04792 -2.90775 38 -0.04337 -2.61710 39 -0.03823 -2.32637 40 -0.03259 -2.03560 41 -0.02660 -1.74481 42 -0.02046 -1.45403 43 -0.01442 -1.16326 44 -0.00886 -0.87247 45 -0.00423 -0.58168 46 -0.00111 -0.29089 47 0.00000 0.00000 48 -0.00111 0.29088 49 -0.00423 0.58167 50 -0.00886 0.87246 51 -0.01442 1.16325 52 -0.02046 1.45402 53 -0.02660 1.74480 54 -0.03259 2.03559 55 -0.03823 2.32636 56 -0.04337 2.61709 57 -0.04792 2.90774 58 -0.05185 3.19826 59 -0.05521 3.48870 60 -0.05811 3.77921 61 -0.06062 4.06985 62 -0.06282 4.36061 63 -0.06475 4.65142 64 -0.06645 4.94226 65 -0.06794 5.23312 66 -0.06925 5.52397 67 -0.07040 5.81482 68 -0.07142 6.10564 69 -0.07232 6.39645 70 -0.07313 6.68726 71 -0.07385 6.97806 72 -0.07451 7.26887 73 -0.07512 7.55969 74 -0.07568 7.85054 75 -0.07620 8.14140 76 -0.07668 8.43227 77 -0.07713 8.72314 78 -0.07754 9.01401 79 -0.07792 9.30488 80 -0.07826 9.59575 81 -0.07857 9.88662 82 -0.07886 10.17749 83 -0.07911 10.46834 84 -0.07933 10.75921 85 -0.07953 11.05009 86 -0.07970 11.34092 87 -0.07984 11.63181 88 -0.07996 11.92264 89 -0.08006 12.21339 90 -0.08013 12.50412 91 -0.08018 12.79491 92 -0.08021 13.08577 93 -0.08022 13.32158 -------------------------------------------------------------------------- Total number of points: 92 Total number of gradient calculations: 97 Total number of Hessian calculations: 97 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255843 1.987489 -0.442407 2 6 0 -0.978208 1.040311 0.427662 3 6 0 0.387375 0.807465 1.029495 4 6 0 1.039824 -0.581097 0.666709 5 6 0 0.199742 -1.458252 -0.231110 6 6 0 0.544768 -1.826341 -1.446296 7 1 0 -2.245581 2.123528 -0.834813 8 1 0 -1.761588 0.383691 0.762439 9 1 0 -0.731153 -1.804424 0.181792 10 1 0 1.465923 -1.504326 -1.896212 11 1 0 -0.080166 -2.461958 -2.044228 12 1 0 -0.503496 2.665188 -0.802043 13 1 0 0.308790 0.883388 2.109312 14 1 0 1.051481 1.598685 0.703644 15 1 0 1.993533 -0.401261 0.185717 16 1 0 1.244542 -1.120248 1.586133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315769 0.000000 3 C 2.501822 1.510376 0.000000 4 C 3.619096 2.599723 1.576518 0.000000 5 C 3.746532 2.839783 2.599578 1.510370 0.000000 6 C 4.335353 3.748182 3.618183 2.502099 1.315754 7 H 1.073346 2.091276 3.484268 4.512588 4.378722 8 H 2.068719 1.075598 2.206568 2.964438 2.868224 9 H 3.878599 2.866009 2.965075 2.206362 1.075588 10 H 4.659863 4.224849 3.881675 2.757258 2.092344 11 H 4.872948 4.379796 4.511706 3.484421 2.091213 12 H 1.074542 2.092308 2.756686 3.882968 4.221761 13 H 3.190359 2.123425 1.085332 2.181796 3.312513 14 H 2.605445 2.123107 1.083165 2.180127 3.308185 15 H 4.081557 3.311784 2.180074 1.083168 2.123360 16 H 4.474922 3.309182 2.181894 1.085327 2.123258 6 7 8 9 10 6 C 0.000000 7 H 4.874569 0.000000 8 H 3.883558 2.410912 0.000000 9 H 2.068605 4.330795 2.487327 0.000000 10 H 1.074544 5.297467 4.588012 3.038965 0.000000 11 H 1.073347 5.213290 4.336159 2.410664 1.824653 12 H 4.657011 1.824645 3.039018 4.582270 4.739268 13 H 4.476680 4.090310 2.519967 3.467153 4.804618 14 H 4.075513 3.675993 3.064804 3.877018 4.069360 15 H 2.606384 5.038465 3.879393 3.064767 2.414446 16 H 3.191218 5.344532 3.460798 2.518659 3.510449 11 12 13 14 15 11 H 0.000000 12 H 5.292434 0.000000 13 H 5.347385 3.508648 0.000000 14 H 5.031923 2.412981 1.743314 0.000000 15 H 3.676867 4.076020 2.861625 2.270572 0.000000 16 H 4.090789 4.805055 2.272423 2.865076 1.743300 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): 5.6408973 2.2277659 1.7950486 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17052 -11.16993 -11.16891 -11.16852 -11.15424 Alpha occ. eigenvalues -- -11.15421 -1.09484 -1.04818 -0.97379 -0.86742 Alpha occ. eigenvalues -- -0.77441 -0.73382 -0.65968 -0.62213 -0.60855 Alpha occ. eigenvalues -- -0.58565 -0.56073 -0.52209 -0.49426 -0.48271 Alpha occ. eigenvalues -- -0.45681 -0.35933 -0.35713 Alpha virt. eigenvalues -- 0.18074 0.20811 0.27382 0.27745 0.30875 Alpha virt. eigenvalues -- 0.31414 0.33354 0.33519 0.35619 0.38015 Alpha virt. eigenvalues -- 0.41236 0.43373 0.45791 0.46632 0.58415 Alpha virt. eigenvalues -- 0.58885 0.63454 0.84341 0.92989 0.94769 Alpha virt. eigenvalues -- 0.95183 0.97846 1.01085 1.01936 1.08078 Alpha virt. eigenvalues -- 1.08241 1.08957 1.10374 1.12356 1.13141 Alpha virt. eigenvalues -- 1.17497 1.20598 1.27045 1.31012 1.32944 Alpha virt. eigenvalues -- 1.34758 1.35937 1.37637 1.40312 1.41672 Alpha virt. eigenvalues -- 1.42739 1.46248 1.59592 1.69131 1.69354 Alpha virt. eigenvalues -- 1.76550 1.92058 1.96105 2.14987 2.23829 Alpha virt. eigenvalues -- 2.65457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.188322 0.549213 -0.080464 0.001340 0.000070 -0.000244 2 C 0.549213 5.265027 0.273010 -0.065328 -0.015241 0.000057 3 C -0.080464 0.273010 5.449482 0.219760 -0.065376 0.001350 4 C 0.001340 -0.065328 0.219760 5.449604 0.272971 -0.080409 5 C 0.000070 -0.015241 -0.065376 0.272971 5.264887 0.549197 6 C -0.000244 0.000057 0.001350 -0.080409 0.549197 5.188377 7 H 0.395917 -0.051118 0.002691 -0.000067 0.000014 0.000005 8 H -0.040893 0.399268 -0.040181 0.000013 0.000213 -0.000010 9 H -0.000009 0.000234 0.000001 -0.040204 0.399285 -0.040913 10 H -0.000007 0.000024 0.000012 -0.001793 -0.055163 0.400196 11 H 0.000005 0.000013 -0.000067 0.002689 -0.051123 0.395933 12 H 0.400204 -0.055166 -0.001795 0.000013 0.000024 -0.000007 13 H 0.001039 -0.050349 0.386924 -0.045217 0.002751 -0.000034 14 H 0.001156 -0.051296 0.394203 -0.038803 0.002638 -0.000006 15 H -0.000008 0.002650 -0.038779 0.394175 -0.051238 0.001150 16 H -0.000034 0.002732 -0.045225 0.386967 -0.050357 0.001049 7 8 9 10 11 12 1 C 0.395917 -0.040893 -0.000009 -0.000007 0.000005 0.400204 2 C -0.051118 0.399268 0.000234 0.000024 0.000013 -0.055166 3 C 0.002691 -0.040181 0.000001 0.000012 -0.000067 -0.001795 4 C -0.000067 0.000013 -0.040204 -0.001793 0.002689 0.000013 5 C 0.000014 0.000213 0.399285 -0.055163 -0.051123 0.000024 6 C 0.000005 -0.000010 -0.040913 0.400196 0.395933 -0.000007 7 H 0.467969 -0.002060 -0.000002 0.000000 0.000000 -0.021776 8 H -0.002060 0.460050 0.001092 0.000001 -0.000002 0.002321 9 H -0.000002 0.001092 0.460062 0.002322 -0.002063 0.000001 10 H 0.000000 0.000001 0.002322 0.470815 -0.021777 0.000000 11 H 0.000000 -0.000002 -0.002063 -0.021777 0.467961 0.000000 12 H -0.021776 0.002321 0.000001 0.000000 0.000000 0.470768 13 H -0.000069 -0.000631 0.000059 -0.000001 0.000001 0.000068 14 H 0.000068 0.002230 -0.000007 -0.000005 0.000001 0.002468 15 H 0.000001 -0.000007 0.002230 0.002463 0.000067 -0.000005 16 H 0.000001 0.000062 -0.000639 0.000067 -0.000069 -0.000001 13 14 15 16 1 C 0.001039 0.001156 -0.000008 -0.000034 2 C -0.050349 -0.051296 0.002650 0.002732 3 C 0.386924 0.394203 -0.038779 -0.045225 4 C -0.045217 -0.038803 0.394175 0.386967 5 C 0.002751 0.002638 -0.051238 -0.050357 6 C -0.000034 -0.000006 0.001150 0.001049 7 H -0.000069 0.000068 0.000001 0.000001 8 H -0.000631 0.002230 -0.000007 0.000062 9 H 0.000059 -0.000007 0.002230 -0.000639 10 H -0.000001 -0.000005 0.002463 0.000067 11 H 0.000001 0.000001 0.000067 -0.000069 12 H 0.000068 0.002468 -0.000005 -0.000001 13 H 0.508814 -0.024106 0.001899 -0.003612 14 H -0.024106 0.491349 -0.004438 0.001917 15 H 0.001899 -0.004438 0.491285 -0.024108 16 H -0.003612 0.001917 -0.024108 0.508839 Mulliken atomic charges: 1 1 C -0.415607 2 C -0.203730 3 C -0.455546 4 C -0.455712 5 C -0.203552 6 C -0.415691 7 H 0.208428 8 H 0.218531 9 H 0.218551 10 H 0.202846 11 H 0.208432 12 H 0.202884 13 H 0.222462 14 H 0.222630 15 H 0.222664 16 H 0.222410 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004296 2 C 0.014801 3 C -0.010453 4 C -0.010638 5 C 0.014999 6 C -0.004413 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.131535 2 C 0.011483 3 C 0.103155 4 C 0.103148 5 C 0.011539 6 C -0.131540 7 H 0.032180 8 H 0.018173 9 H 0.018143 10 H 0.034871 11 H 0.032163 12 H 0.034904 13 H -0.038957 14 H -0.029400 15 H -0.029464 16 H -0.038864 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.064451 2 C 0.029656 3 C 0.034798 4 C 0.034820 5 C 0.029682 6 C -0.064505 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 732.1800 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1336 Y= -0.0249 Z= 0.3374 Tot= 0.3637 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4454 YY= -40.4174 ZZ= -38.4561 XY= 1.9852 XZ= -0.1565 YZ= -0.8954 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3276 YY= -1.6444 ZZ= 0.3169 XY= 1.9852 XZ= -0.1565 YZ= -0.8954 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6777 YYY= 3.8468 ZZZ= 0.6800 XYY= -2.3571 XXY= 0.5295 XXZ= -2.3692 XZZ= 1.6003 YZZ= -3.9435 YYZ= -6.0975 XYZ= 2.1896 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -233.0206 YYYY= -549.0169 ZZZZ= -234.8008 XXXY= 96.3273 XXXZ= -10.7291 YYYX= 118.0115 YYYZ= -68.3706 ZZZX= -12.1542 ZZZY= -52.6486 XXYY= -131.1062 XXZZ= -79.1384 YYZZ= -121.2255 XXYZ= -24.5221 YYXZ= 4.8151 ZZXY= 32.2356 N-N= 2.186674228506D+02 E-N=-9.755908541382D+02 KE= 2.312656556044D+02 Exact polarizability: 51.832 -2.637 55.645 1.041 -0.621 61.011 Approx polarizability: 43.748 1.451 42.830 -1.010 -3.847 54.009 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023529 0.000012814 0.000023416 2 6 -0.000002335 0.000012007 0.000010723 3 6 0.000018914 0.000011801 -0.000029322 4 6 -0.000016912 -0.000017028 0.000014534 5 6 -0.000007473 0.000004428 -0.000021349 6 6 0.000033003 -0.000022794 0.000003254 7 1 -0.000001698 0.000001632 0.000004907 8 1 0.000001911 0.000002505 0.000002356 9 1 -0.000000904 0.000004459 -0.000006153 10 1 0.000003680 -0.000005883 0.000004359 11 1 0.000003859 0.000000021 -0.000000872 12 1 -0.000003426 -0.000000092 0.000000672 13 1 0.000005656 0.000004855 -0.000005855 14 1 -0.000000631 -0.000003827 -0.000007004 15 1 -0.000002095 -0.000005344 0.000006765 16 1 -0.000008021 0.000000446 -0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033003 RMS 0.000011476 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000029( 1) 3 C 2 0.000002( 2) 1 0.000076( 16) 4 C 3 0.000039( 3) 2 0.000115( 17) 1 -0.000114( 30) 0 5 C 4 0.000001( 4) 3 0.000137( 18) 2 0.000144( 31) 0 6 C 5 -0.000025( 5) 4 -0.000028( 19) 3 0.000107( 32) 0 7 H 1 -0.000001( 6) 2 -0.000010( 20) 3 0.000003( 33) 0 8 H 2 -0.000001( 7) 1 0.000007( 21) 6 -0.000003( 34) 0 9 H 5 -0.000004( 8) 4 0.000011( 22) 3 0.000006( 35) 0 10 H 6 -0.000002( 9) 5 -0.000014( 23) 4 0.000007( 36) 0 11 H 6 -0.000002( 10) 5 0.000003( 24) 4 -0.000005( 37) 0 12 H 1 -0.000003( 11) 2 0.000002( 25) 3 -0.000003( 38) 0 13 H 3 -0.000006( 12) 2 0.000011( 26) 1 -0.000008( 39) 0 14 H 3 0.000000( 13) 2 -0.000010( 27) 1 -0.000011( 40) 0 15 H 4 -0.000007( 14) 3 0.000005( 28) 2 0.000011( 41) 0 16 H 4 -0.000002( 15) 3 -0.000007( 29) 2 0.000014( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000144441 RMS 0.000045888 This type of calculation cannot be archived. IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 0 days 0 hours 24 minutes 13.1 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 13 13:21:10 2010.