Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/21904/Gau-15741.inp -scrdir=/home/scan-user-1/run/21904/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 15742. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 14-Dec-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3600MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3267578.cx1/rwf %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=20,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/9=110,12=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=20,22=1,42=50,44=3,71=1/23(3); 2/9=110,29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110,29=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=20,22=1,42=50,44=3,71=1/23(-8); 2/9=110,29=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//99; ------- BoatIRC ------- 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 1.38144 B2 1.38144 B3 2.13967 B4 1.38144 B5 1.38144 B6 1.07394 B7 1.07637 B8 1.07637 B9 1.074 B10 1.07394 B11 1.074 B12 1.07394 B13 1.074 B14 1.074 B15 1.07394 A1 121.66672 A2 103.39216 A3 103.39216 A4 121.66672 A5 119.64444 A6 117.46071 A7 117.46071 A8 118.86076 A9 119.64444 A10 118.86076 A11 119.64444 A12 118.86076 A13 91.40352 A14 101.08236 D1 -64.74845 D2 0. D3 64.74845 D4 176.02367 D5 -93.8677 D6 -93.8677 D7 34.45661 D8 -176.02367 D9 -34.45661 D10 -176.02367 D11 34.45661 D12 120.14282 D13 -124.38415 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.381436 3 6 0 1.175762 0.000000 2.106658 4 6 0 2.063712 -1.882591 1.611078 5 6 0 1.153513 -2.445626 0.737640 6 6 0 0.887950 -1.882591 -0.495580 7 1 0 -0.931124 -0.064724 -0.531187 8 1 0 -0.889344 -0.348241 1.877794 9 1 0 0.411604 -3.106453 1.151712 10 1 0 1.685362 -1.396706 -1.026166 11 1 0 0.128161 -2.310574 -1.122392 12 1 0 0.775579 0.532176 -0.518400 13 1 0 1.139045 -0.064724 3.178014 14 1 0 2.024143 0.532176 1.718699 15 1 0 2.933926 -1.396706 1.210933 16 1 0 2.198330 -2.310574 2.586809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381436 0.000000 3 C 2.412556 1.381436 0.000000 4 C 3.224691 2.802819 2.139674 0.000000 5 C 2.802819 2.779596 2.802819 1.381436 0.000000 6 C 2.139674 2.802819 3.224691 2.412556 1.381436 7 H 1.073937 2.128217 3.376594 4.106457 3.409447 8 H 2.106731 1.076372 2.106731 3.338549 3.142013 9 H 3.338549 3.142013 3.338549 2.106731 1.076372 10 H 2.417488 3.253887 3.467718 2.708190 2.119932 11 H 2.571953 3.409447 4.106457 3.376594 2.128217 12 H 1.073998 2.119932 2.708190 3.467718 3.253887 13 H 3.376594 2.128217 1.073937 2.571953 3.409447 14 H 2.708190 2.119932 1.073998 2.417488 3.253887 15 H 3.467718 3.253887 2.417488 1.073998 2.119932 16 H 4.106457 3.409447 2.571953 1.073937 2.128217 6 7 8 9 10 6 C 0.000000 7 H 2.571953 0.000000 8 H 3.338549 2.425967 0.000000 9 H 2.106731 3.726551 3.134868 0.000000 10 H 1.073998 2.977445 4.020122 3.047762 0.000000 11 H 1.073937 2.552538 3.726551 2.425967 1.808117 12 H 2.417488 1.808117 3.047762 4.020122 2.192286 13 H 4.106457 4.247796 2.425967 3.726551 4.443846 14 H 3.467718 3.761898 3.047762 4.020122 3.371890 15 H 2.708190 4.443846 4.020122 3.047762 2.561938 16 H 3.376594 4.955726 3.726551 2.425967 3.761898 11 12 13 14 15 11 H 0.000000 12 H 2.977445 0.000000 13 H 4.955726 3.761898 0.000000 14 H 4.443846 2.561938 1.808117 0.000000 15 H 3.761898 3.371890 2.977445 2.192286 0.000000 16 H 4.247796 4.443846 2.552538 2.977445 1.808117 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): 4.5354835 3.7591267 2.3804648 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 228.8433377795 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.602802179 A.U. after 11 cycles Convg = 0.6690D-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= 6.63D-01 1.76D-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= 4.30D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-07 7.93D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-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= 9.50D-15 1.91D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 62.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16949 -11.16893 -11.16860 -11.16832 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09241 -1.03911 -0.94471 -0.87855 Alpha occ. eigenvalues -- -0.77591 -0.72512 -0.66472 -0.62738 -0.61208 Alpha occ. eigenvalues -- -0.56353 -0.54061 -0.52295 -0.50439 -0.48521 Alpha occ. eigenvalues -- -0.47666 -0.31356 -0.29210 Alpha virt. eigenvalues -- 0.14559 0.17077 0.26441 0.28747 0.30584 Alpha virt. eigenvalues -- 0.31836 0.34072 0.35702 0.37640 0.38696 Alpha virt. eigenvalues -- 0.38929 0.42539 0.43029 0.48103 0.53552 Alpha virt. eigenvalues -- 0.59318 0.63305 0.84102 0.87170 0.96815 Alpha virt. eigenvalues -- 0.96899 0.98636 1.00489 1.01018 1.07039 Alpha virt. eigenvalues -- 1.08307 1.09480 1.13000 1.16176 1.18657 Alpha virt. eigenvalues -- 1.25686 1.25786 1.31748 1.32591 1.32656 Alpha virt. eigenvalues -- 1.36838 1.37306 1.37348 1.40837 1.41350 Alpha virt. eigenvalues -- 1.43880 1.46669 1.47411 1.61244 1.78574 Alpha virt. eigenvalues -- 1.84831 1.86679 1.97391 2.11072 2.63435 Alpha virt. eigenvalues -- 2.69591 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342196 0.439275 -0.105891 -0.020017 -0.033016 0.081177 2 C 0.439275 5.281935 0.439275 -0.033016 -0.086046 -0.033016 3 C -0.105891 0.439275 5.342196 0.081177 -0.033016 -0.020017 4 C -0.020017 -0.033016 0.081177 5.342196 0.439275 -0.105891 5 C -0.033016 -0.086046 -0.033016 0.439275 5.281935 0.439275 6 C 0.081177 -0.033016 -0.020017 -0.105891 0.439275 5.342196 7 H 0.392449 -0.044206 0.003249 0.000120 0.000417 -0.009494 8 H -0.043450 0.407762 -0.043450 0.000474 -0.000295 0.000474 9 H 0.000474 -0.000295 0.000474 -0.043450 0.407762 -0.043450 10 H -0.016293 -0.000076 0.000333 0.000907 -0.054294 0.395199 11 H -0.009494 0.000417 0.000120 0.003249 -0.044206 0.392449 12 H 0.395199 -0.054294 0.000907 0.000333 -0.000076 -0.016293 13 H 0.003249 -0.044206 0.392449 -0.009494 0.000417 0.000120 14 H 0.000907 -0.054294 0.395199 -0.016293 -0.000076 0.000333 15 H 0.000333 -0.000076 -0.016293 0.395199 -0.054294 0.000907 16 H 0.000120 0.000417 -0.009494 0.392449 -0.044206 0.003249 7 8 9 10 11 12 1 C 0.392449 -0.043450 0.000474 -0.016293 -0.009494 0.395199 2 C -0.044206 0.407762 -0.000295 -0.000076 0.000417 -0.054294 3 C 0.003249 -0.043450 0.000474 0.000333 0.000120 0.000907 4 C 0.000120 0.000474 -0.043450 0.000907 0.003249 0.000333 5 C 0.000417 -0.000295 0.407762 -0.054294 -0.044206 -0.000076 6 C -0.009494 0.000474 -0.043450 0.395199 0.392449 -0.016293 7 H 0.468390 -0.002371 -0.000007 0.000227 -0.000082 -0.023521 8 H -0.002371 0.469689 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469689 0.002373 -0.002371 -0.000006 10 H 0.000227 -0.000006 0.002373 0.477402 -0.023521 -0.001576 11 H -0.000082 -0.000007 -0.002371 -0.023521 0.468390 0.000227 12 H -0.023521 0.002373 -0.000006 -0.001576 0.000227 0.477402 13 H -0.000059 -0.002371 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001743 15 H -0.000004 -0.000006 0.002373 0.001743 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002371 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003249 0.000907 0.000333 0.000120 2 C -0.044206 -0.054294 -0.000076 0.000417 3 C 0.392449 0.395199 -0.016293 -0.009494 4 C -0.009494 -0.016293 0.395199 0.392449 5 C 0.000417 -0.000076 -0.054294 -0.044206 6 C 0.000120 0.000333 0.000907 0.003249 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002371 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002371 10 H -0.000004 -0.000069 0.001743 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001743 -0.000069 -0.000004 13 H 0.468390 -0.023521 0.000227 -0.000082 14 H -0.023521 0.477402 -0.001576 0.000227 15 H 0.000227 -0.001576 0.477402 -0.023521 16 H -0.000082 0.000227 -0.023521 0.468390 Mulliken atomic charges: 1 1 C -0.427217 2 C -0.219554 3 C -0.427217 4 C -0.427217 5 C -0.219554 6 C -0.427217 7 H 0.214921 8 H 0.208776 9 H 0.208776 10 H 0.217685 11 H 0.214921 12 H 0.217685 13 H 0.214921 14 H 0.217685 15 H 0.217685 16 H 0.214921 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005389 2 C -0.010777 3 C 0.005389 4 C 0.005389 5 C -0.010777 6 C 0.005389 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064395 2 C -0.168930 3 C 0.064395 4 C 0.064394 5 C -0.168929 6 C 0.064394 7 H 0.004895 8 H 0.022945 9 H 0.022945 10 H 0.003703 11 H 0.004895 12 H 0.003703 13 H 0.004895 14 H 0.003703 15 H 0.003703 16 H 0.004895 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072992 2 C -0.145985 3 C 0.072992 4 C 0.072992 5 C -0.145984 6 C 0.072992 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): = 1020.0594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1223 Y= 0.0756 Z= -0.0682 Tot= 0.1591 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.3169 YY= -43.0142 ZZ= -36.4022 XY= 3.1096 XZ= 1.0632 YZ= -1.6310 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5942 YY= -4.1031 ZZ= 2.5089 XY= 3.1096 XZ= 1.0632 YZ= -1.6310 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -101.4926 YYY= 129.8385 ZZZ= -94.7362 XYY= -45.1724 XXY= 45.3327 XXZ= -31.7885 XZZ= -31.0750 YZZ= 34.2393 YYZ= -34.2099 XYZ= -0.9270 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -377.2757 YYYY= -606.5198 ZZZZ= -438.1526 XXXY= 170.8207 XXXZ= -122.5717 YYYX= 197.0187 YYYZ= 69.4040 ZZZX= -114.4743 ZZZY= 63.0467 XXYY= -180.7353 XXZZ= -133.8016 YYZZ= -166.3482 XXYZ= 24.1159 YYXZ= -40.6637 ZZXY= 48.0500 N-N= 2.288433377795D+02 E-N=-9.960336956794D+02 KE= 2.312154217769D+02 Exact polarizability: 58.309 -4.898 60.705 8.885 2.734 69.269 Approx polarizability: 55.952 -4.370 56.848 10.153 2.439 68.476 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185566 -0.000054870 0.000018810 2 6 0.000014916 0.000036365 -0.000008328 3 6 -0.000113421 -0.000054874 0.000148065 4 6 -0.000085960 -0.000113090 0.000132745 5 6 0.000034729 -0.000005636 -0.000019386 6 6 -0.000158105 -0.000113097 0.000003476 7 1 -0.000022447 -0.000025107 0.000022242 8 1 0.000014382 -0.000016821 -0.000008027 9 1 -0.000004397 0.000022995 0.000002454 10 1 0.000156562 0.000108448 -0.000056423 11 1 -0.000028774 -0.000011694 0.000025772 12 1 0.000170985 0.000077867 -0.000064474 13 1 -0.000030715 -0.000025107 0.000007427 14 1 0.000144637 0.000077867 -0.000111680 15 1 0.000130214 0.000108447 -0.000103632 16 1 -0.000037041 -0.000011694 0.000010959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185566 RMS 0.000081634 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 0.2905 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 -0.880018 1.012366 -0.893913 2 6 0 -0.885240 1.030015 0.501572 3 6 0 0.275823 1.047663 1.223863 4 6 0 1.181161 -0.871793 0.718579 5 6 0 0.268273 -1.415612 -0.142223 6 6 0 -0.009456 -0.833361 -1.379789 7 1 0 -1.817508 0.965242 -1.417192 8 1 0 -1.776396 0.681774 0.994685 9 1 0 -0.475448 -2.076439 0.268603 10 1 0 0.802444 -0.378560 -1.918627 11 1 0 -0.759045 -1.278864 -2.007938 12 1 0 -0.119228 1.575528 -1.404226 13 1 0 0.249178 0.965340 2.293953 14 1 0 1.138850 1.548854 0.827563 15 1 0 2.036745 -0.354823 0.326432 16 1 0 1.309286 -1.282254 1.702289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395607 0.000000 3 C 2.412922 1.367510 0.000000 4 C 3.224693 2.816731 2.181573 0.000000 5 C 2.789030 2.779596 2.816731 1.367510 0.000000 6 C 2.097775 2.789030 3.224693 2.412922 1.395607 7 H 1.074676 2.134239 3.371053 4.114392 3.412402 8 H 2.116503 1.076378 2.097141 3.352155 3.142015 9 H 3.325031 3.142015 3.352155 2.097141 1.076378 10 H 2.411512 3.269514 3.490944 2.709532 2.125189 11 H 2.550573 3.412402 4.114392 3.371053 2.134239 12 H 1.075348 2.125189 2.709532 3.490944 3.269514 13 H 3.382276 2.122196 1.073583 2.593347 3.406501 14 H 2.706867 2.114806 1.073807 2.423468 3.238278 15 H 3.444700 3.238278 2.423468 1.073807 2.114806 16 H 4.098609 3.406501 2.593347 1.073583 2.122196 6 7 8 9 10 6 C 0.000000 7 H 2.550573 0.000000 8 H 3.325031 2.428825 0.000000 9 H 2.116503 3.727579 3.134868 0.000000 10 H 1.075348 2.986869 4.032630 3.049553 0.000000 11 H 1.074676 2.550556 3.727579 2.428825 1.804652 12 H 2.411512 1.804652 3.049553 4.032630 2.220933 13 H 4.098609 4.247798 2.423109 3.725526 4.456232 14 H 3.444700 3.757603 3.046049 4.007635 3.371892 15 H 2.706867 4.431485 4.007635 3.046049 2.562100 16 H 3.382276 4.955727 3.725526 2.423109 3.766243 11 12 13 14 15 11 H 0.000000 12 H 2.986869 0.000000 13 H 4.955727 3.766243 0.000000 14 H 4.431485 2.562100 1.811713 0.000000 15 H 3.757603 3.371892 2.968057 2.163639 0.000000 16 H 4.247798 4.456232 2.554520 2.968057 1.811713 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): 4.5354132 3.7585304 2.3801936 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 228.8403033909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.603908246 A.U. after 11 cycles Convg = 0.4495D-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= 5.81D-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= 3.78D-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= 7.98D-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 62.48 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 0.005165545 -0.010478436 -0.005575886 2 6 0.001351550 -0.000317625 0.003315101 3 6 -0.005816805 0.010324375 0.002015050 4 6 0.004113603 -0.010729627 -0.003527283 5 6 0.001291360 -0.000190012 0.003348694 6 6 -0.005337574 0.011789802 0.000286087 7 1 0.000155639 -0.000011441 0.000073429 8 1 0.000048901 0.000079392 0.000130677 9 1 0.000115156 -0.000061079 0.000093699 10 1 0.000109768 -0.000656312 -0.000192696 11 1 0.000107792 0.000090002 0.000100134 12 1 -0.000444364 0.000518534 0.000116575 13 1 -0.000141321 0.000061062 -0.000008512 14 1 -0.000060640 -0.000723932 -0.000210711 15 1 -0.000608920 0.000438507 0.000095294 16 1 -0.000049690 -0.000133210 -0.000059653 ------------------------------------------------------------------- Cartesian Forces: Max 0.011789802 RMS 0.003686169 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 = 0.29038 NET REACTION COORDINATE UP TO THIS POINT = 0.29038 # 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 -0.871258 0.994073 -0.902938 2 6 0 -0.882535 1.029473 0.507106 3 6 0 0.265337 1.064942 1.227047 4 6 0 1.187516 -0.890221 0.712362 5 6 0 0.270715 -1.415595 -0.136543 6 6 0 -0.018806 -0.813256 -1.378706 7 1 0 -1.815217 0.964946 -1.417453 8 1 0 -1.775892 0.683183 0.997391 9 1 0 -0.473567 -2.077946 0.270542 10 1 0 0.806895 -0.390211 -1.924726 11 1 0 -0.757810 -1.276923 -2.007611 12 1 0 -0.125992 1.587652 -1.404066 13 1 0 0.247125 0.967069 2.295646 14 1 0 1.140958 1.535981 0.822619 15 1 0 2.027776 -0.344211 0.327670 16 1 0 1.309529 -1.285391 1.702700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410533 0.000000 3 C 2.415306 1.355427 0.000000 4 C 3.224641 2.830630 2.222156 0.000000 5 C 2.774520 2.778961 2.830630 1.355427 0.000000 6 C 2.054134 2.774520 3.224641 2.415306 1.410533 7 H 1.075469 2.139623 3.366316 4.122398 3.414501 8 H 2.127503 1.076282 2.089281 3.367288 3.143131 9 H 3.312479 3.143131 3.367288 2.089281 1.076282 10 H 2.403433 3.283821 3.513464 2.710926 2.129906 11 H 2.527963 3.414501 4.122398 3.366316 2.139623 12 H 1.076516 2.129906 2.710926 3.513464 3.283821 13 H 3.388577 2.116342 1.073227 2.615463 3.404877 14 H 2.705591 2.109650 1.073383 2.429153 3.223215 15 H 3.421958 3.223215 2.429153 1.073383 2.109650 16 H 4.091594 3.404877 2.615463 1.073227 2.116342 6 7 8 9 10 6 C 0.000000 7 H 2.527963 0.000000 8 H 3.312479 2.431545 0.000000 9 H 2.127503 3.729416 3.138183 0.000000 10 H 1.076516 2.994871 4.044964 3.050776 0.000000 11 H 1.075469 2.548013 3.729416 2.431545 1.800396 12 H 2.403433 1.800396 3.050776 4.044964 2.247956 13 H 4.091594 4.247395 2.420466 3.727273 4.468455 14 H 3.421958 3.752729 3.043981 3.996492 3.371902 15 H 2.705591 4.419043 3.996492 3.043981 2.562412 16 H 3.388577 4.956149 3.727273 2.420466 3.769909 11 12 13 14 15 11 H 0.000000 12 H 2.994871 0.000000 13 H 4.956149 3.769909 0.000000 14 H 4.419043 2.562412 1.814499 0.000000 15 H 3.752729 3.371902 2.960254 2.136948 0.000000 16 H 4.247395 4.468455 2.560051 2.960254 1.814499 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): 4.5320591 3.7587720 2.3795047 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 228.8179844214 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.607018281 A.U. after 11 cycles Convg = 0.3660D-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 2.42D-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 61.70 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 0.009807508 -0.019658571 -0.009776275 2 6 0.002217523 -0.000848342 0.005324638 3 6 -0.010248039 0.018600749 0.003671785 4 6 0.007571072 -0.019178526 -0.006273369 5 6 0.001857803 -0.000085680 0.005525404 6 6 -0.009805865 0.021924818 0.001170288 7 1 0.000328767 -0.000104583 0.000019527 8 1 0.000020145 0.000199073 0.000244146 9 1 0.000205515 -0.000193942 0.000140687 10 1 0.000057277 -0.001143236 -0.000343430 11 1 0.000142908 0.000289468 0.000123258 12 1 -0.000863334 0.000808603 0.000170379 13 1 -0.000222569 0.000320262 0.000105591 14 1 -0.000144247 -0.001216325 -0.000259726 15 1 -0.001032729 0.000667394 0.000236151 16 1 0.000108266 -0.000381160 -0.000079054 ------------------------------------------------------------------- Cartesian Forces: Max 0.021924818 RMS 0.006708457 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 = 0.29031 NET REACTION COORDINATE UP TO THIS POINT = 0.58069 # 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 -0.862093 0.975220 -0.911929 2 6 0 -0.880403 1.028578 0.511974 3 6 0 0.255557 1.082175 1.230538 4 6 0 1.194360 -0.908234 0.706575 5 6 0 0.272395 -1.415532 -0.131422 6 6 0 -0.028294 -0.792562 -1.377286 7 1 0 -1.811994 0.963058 -1.417981 8 1 0 -1.776135 0.685594 0.999957 9 1 0 -0.471473 -2.080492 0.271803 10 1 0 0.809749 -0.401020 -1.929933 11 1 0 -0.757176 -1.273319 -2.006693 12 1 0 -0.133015 1.597785 -1.403761 13 1 0 0.244469 0.971657 2.297763 14 1 0 1.142024 1.524341 0.818731 15 1 0 2.019227 -0.335466 0.329148 16 1 0 1.311544 -1.290709 1.702210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425020 0.000000 3 C 2.418831 1.345218 0.000000 4 C 3.224276 2.844953 2.262215 0.000000 5 C 2.758976 2.777873 2.844953 1.345218 0.000000 6 C 2.009187 2.758976 3.224276 2.418831 1.425020 7 H 1.076359 2.144033 3.362083 4.129605 3.414322 8 H 2.138847 1.076151 2.082839 3.383815 3.145031 9 H 3.300179 3.145031 3.383815 2.082839 1.076151 10 H 2.392786 3.295949 3.534908 2.712263 2.133688 11 H 2.503087 3.414322 4.129605 3.362083 2.144033 12 H 1.077515 2.133688 2.712263 3.534908 3.295949 13 H 3.395086 2.111307 1.072990 2.639728 3.405934 14 H 2.704292 2.104778 1.072809 2.435722 3.209657 15 H 3.400025 3.209657 2.435722 1.072809 2.104778 16 H 4.085689 3.405934 2.639728 1.072990 2.111307 6 7 8 9 10 6 C 0.000000 7 H 2.503087 0.000000 8 H 3.300179 2.434070 0.000000 9 H 2.138847 3.730356 3.143816 0.000000 10 H 1.077515 2.999390 4.056080 3.051196 0.000000 11 H 1.076359 2.541772 3.730356 2.434070 1.795007 12 H 2.392786 1.795007 3.051196 4.056080 2.271757 13 H 4.085689 4.246865 2.418465 3.732653 4.480759 14 H 3.400025 3.747550 3.041709 3.987145 3.372325 15 H 2.704292 4.406459 3.987145 3.041709 2.563315 16 H 3.395086 4.956969 3.732653 2.418465 3.773037 11 12 13 14 15 11 H 0.000000 12 H 2.999390 0.000000 13 H 4.956969 3.773037 0.000000 14 H 4.406459 2.563315 1.816205 0.000000 15 H 3.747550 3.372325 2.955297 2.113779 0.000000 16 H 4.246865 4.480759 2.571310 2.955297 1.816205 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): 4.5277005 3.7591466 2.3785725 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 228.7986544785 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.611631949 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 9.78D-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 6.26D-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 1.81D-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 0.013182384 -0.026480052 -0.012524448 2 6 0.002263861 -0.001575284 0.005948778 3 6 -0.012628921 0.024139438 0.005254015 4 6 0.010359121 -0.024598770 -0.007576009 5 6 0.001477304 0.000092338 0.006387769 6 6 -0.013103203 0.029249462 0.002145992 7 1 0.000498365 -0.000369082 -0.000038129 8 1 -0.000061515 0.000345370 0.000283895 9 1 0.000266460 -0.000349986 0.000100847 10 1 0.000009463 -0.001256810 -0.000400333 11 1 0.000049852 0.000581835 0.000212194 12 1 -0.000988557 0.000859147 0.000156679 13 1 -0.000378684 0.000764881 0.000248345 14 1 -0.000160287 -0.001345175 -0.000292806 15 1 -0.001143698 0.000739807 0.000256053 16 1 0.000358055 -0.000797119 -0.000162841 ------------------------------------------------------------------- Cartesian Forces: Max 0.029249462 RMS 0.008778934 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 = 0.29031 NET REACTION COORDINATE UP TO THIS POINT = 0.87100 # 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 -0.852602 0.955863 -0.920732 2 6 0 -0.878831 1.027315 0.516001 3 6 0 0.246487 1.099380 1.234402 4 6 0 1.201721 -0.925865 0.701269 5 6 0 0.273277 -1.415332 -0.127011 6 6 0 -0.037900 -0.771431 -1.375431 7 1 0 -1.807814 0.958868 -1.418857 8 1 0 -1.777114 0.688810 1.002109 9 1 0 -0.469352 -2.083847 0.272225 10 1 0 0.811002 -0.410084 -1.934033 11 1 0 -0.757664 -1.267612 -2.004964 12 1 0 -0.139600 1.605340 -1.403485 13 1 0 0.240830 0.979703 2.300541 14 1 0 1.142244 1.514495 0.815827 15 1 0 2.011623 -0.328723 0.330612 16 1 0 1.315569 -1.298910 1.700710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438748 0.000000 3 C 2.423467 1.337024 0.000000 4 C 3.223668 2.859709 2.301808 0.000000 5 C 2.742292 2.776211 2.859709 1.337024 0.000000 6 C 1.963170 2.742292 3.223668 2.423467 1.438748 7 H 1.077297 2.147410 3.358523 4.135754 3.411252 8 H 2.150200 1.076011 2.077856 3.401638 3.147448 9 H 3.287836 3.147448 3.401638 2.077856 1.076011 10 H 2.379111 3.305196 3.554734 2.713578 2.136586 11 H 2.475564 3.411252 4.135754 3.358523 2.147410 12 H 1.078537 2.136586 2.713578 3.554734 3.305196 13 H 3.401876 2.107247 1.072850 2.666866 3.410316 14 H 2.703168 2.100472 1.072337 2.443771 3.198114 15 H 3.379321 3.198114 2.443771 1.072337 2.100472 16 H 4.081290 3.410316 2.666866 1.072850 2.107247 6 7 8 9 10 6 C 0.000000 7 H 2.475564 0.000000 8 H 3.287836 2.436176 0.000000 9 H 2.150200 3.729525 3.151284 0.000000 10 H 1.078537 2.999606 4.065322 3.050961 0.000000 11 H 1.077297 2.530524 3.729525 2.436176 1.789162 12 H 2.379111 1.789162 3.050961 4.065322 2.290647 13 H 4.081290 4.246328 2.417155 3.742160 4.493130 14 H 3.379321 3.742376 3.039590 3.980051 3.372752 15 H 2.703168 4.393932 3.980051 3.039590 2.564513 16 H 3.401876 4.958305 3.742160 2.417155 3.775706 11 12 13 14 15 11 H 0.000000 12 H 2.999606 0.000000 13 H 4.958305 3.775706 0.000000 14 H 4.393932 2.564513 1.817395 0.000000 15 H 3.742376 3.372752 2.954371 2.094924 0.000000 16 H 4.246328 4.493130 2.589776 2.954371 1.817395 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): 4.5224125 3.7595595 2.3774288 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 228.7805127363 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.617187332 A.U. after 11 cycles Convg = 0.3457D-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 6.48D-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 0.015303014 -0.030656341 -0.013695715 2 6 0.001839503 -0.002354497 0.005437366 3 6 -0.013394014 0.027217493 0.006425792 4 6 0.012330604 -0.027322681 -0.007931562 5 6 0.000531768 0.000418102 0.006167235 6 6 -0.014987949 0.033565192 0.003210195 7 1 0.000672324 -0.000741983 -0.000111845 8 1 -0.000170988 0.000485987 0.000248486 9 1 0.000290574 -0.000492594 -0.000009119 10 1 -0.000145182 -0.001119449 -0.000340266 11 1 -0.000122594 0.000943366 0.000331813 12 1 -0.000978079 0.000646423 0.000124588 13 1 -0.000567365 0.001350122 0.000401527 14 1 -0.000214149 -0.001226910 -0.000220048 15 1 -0.001078656 0.000605979 0.000262449 16 1 0.000691190 -0.001318210 -0.000300895 ------------------------------------------------------------------- Cartesian Forces: Max 0.033565192 RMS 0.009933484 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 = 0.29030 NET REACTION COORDINATE UP TO THIS POINT = 1.16130 # 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 -0.842875 0.936174 -0.929167 2 6 0 -0.877738 1.025679 0.519138 3 6 0 0.238030 1.116564 1.238569 4 6 0 1.209528 -0.943161 0.696360 5 6 0 0.273402 -1.414916 -0.123333 6 6 0 -0.047524 -0.750095 -1.373066 7 1 0 -1.802671 0.952110 -1.420164 8 1 0 -1.778816 0.692741 1.003630 9 1 0 -0.467306 -2.087865 0.271653 10 1 0 0.810597 -0.416932 -1.936964 11 1 0 -0.759479 -1.259618 -2.002387 12 1 0 -0.145430 1.609994 -1.403389 13 1 0 0.235987 0.991706 2.304071 14 1 0 1.141720 1.506766 0.814062 15 1 0 2.005296 -0.324149 0.332085 16 1 0 1.321838 -1.310466 1.698039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451487 0.000000 3 C 2.428987 1.330707 0.000000 4 C 3.222824 2.874790 2.340997 0.000000 5 C 2.724531 2.773877 2.874790 1.330707 0.000000 6 C 1.916542 2.724531 3.222824 2.428987 1.451487 7 H 1.078212 2.149839 3.355648 4.140660 3.405093 8 H 2.161237 1.075882 2.074245 3.420642 3.150216 9 H 3.275337 3.150216 3.420642 2.074245 1.075882 10 H 2.362313 3.311200 3.572598 2.714859 2.138647 11 H 2.445458 3.405093 4.140660 3.355648 2.149839 12 H 1.079514 2.138647 2.714859 3.572598 3.311200 13 H 3.408937 2.104168 1.072794 2.697448 3.418408 14 H 2.702414 2.096816 1.071970 2.453690 3.188873 15 H 3.360246 3.188873 2.453690 1.071970 2.096816 16 H 4.078674 3.418408 2.697448 1.072794 2.104168 6 7 8 9 10 6 C 0.000000 7 H 2.445458 0.000000 8 H 3.275337 2.437748 0.000000 9 H 2.161237 3.726512 3.160319 0.000000 10 H 1.079514 2.995084 4.072288 3.050089 0.000000 11 H 1.078212 2.513757 3.726512 2.437748 1.783127 12 H 2.362313 1.783127 3.050089 4.072288 2.303718 13 H 4.078674 4.245895 2.416601 3.756208 4.505642 14 H 3.360246 3.737493 3.037780 3.975493 3.373189 15 H 2.702414 4.381762 3.975493 3.037780 2.566028 16 H 3.408937 4.960342 3.756208 2.416601 3.777965 11 12 13 14 15 11 H 0.000000 12 H 2.995084 0.000000 13 H 4.960342 3.777965 0.000000 14 H 4.381762 2.566028 1.818176 0.000000 15 H 3.737493 3.373189 2.958150 2.080942 0.000000 16 H 4.245895 4.505642 2.616551 2.958150 1.818176 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): 4.5167610 3.7597476 2.3761090 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 228.7689691493 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.623209628 A.U. after 11 cycles Convg = 0.2992D-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 9.87D-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 58.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016256875 -0.032433964 -0.013549425 2 6 0.001306558 -0.003058303 0.004296075 3 6 -0.013231851 0.028425398 0.007100465 4 6 0.013448697 -0.028141495 -0.007790410 5 6 -0.000550971 0.000879948 0.005332794 6 6 -0.015632645 0.035176756 0.004248668 7 1 0.000817039 -0.001129594 -0.000186620 8 1 -0.000277113 0.000597532 0.000155376 9 1 0.000284560 -0.000593302 -0.000158103 10 1 -0.000336472 -0.000824523 -0.000221032 11 1 -0.000325156 0.001292038 0.000450860 12 1 -0.000865187 0.000296435 0.000074053 13 1 -0.000772296 0.001979061 0.000539392 14 1 -0.000271244 -0.000958120 -0.000082896 15 1 -0.000893432 0.000361016 0.000264358 16 1 0.001042638 -0.001868881 -0.000473555 ------------------------------------------------------------------- Cartesian Forces: Max 0.035176756 RMS 0.010352001 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 = 0.29029 NET REACTION COORDINATE UP TO THIS POINT = 1.45160 # 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 -0.833038 0.916396 -0.937066 2 6 0 -0.877001 1.023684 0.521417 3 6 0 0.230025 1.133773 1.242946 4 6 0 1.217688 -0.960226 0.691714 5 6 0 0.272866 -1.414212 -0.120344 6 6 0 -0.057037 -0.728848 -1.370166 7 1 0 -1.796680 0.942870 -1.421880 8 1 0 -1.781178 0.697288 1.004346 9 1 0 -0.465395 -2.092375 0.269985 10 1 0 0.808640 -0.421377 -1.938776 11 1 0 -0.762629 -1.249478 -1.999002 12 1 0 -0.150307 1.611741 -1.403571 13 1 0 0.229722 1.007964 2.308349 14 1 0 1.140580 1.501282 0.813537 15 1 0 2.000443 -0.321761 0.333632 16 1 0 1.330425 -1.325699 1.694027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463084 0.000000 3 C 2.435120 1.325983 0.000000 4 C 3.221818 2.890090 2.379951 0.000000 5 C 2.705880 2.770809 2.890090 1.325983 0.000000 6 C 1.869914 2.705880 3.221818 2.435120 1.463084 7 H 1.079052 2.151452 3.353398 4.144330 3.396006 8 H 2.171649 1.075775 2.071808 3.440682 3.153166 9 H 3.262642 3.153166 3.440682 2.071808 1.075775 10 H 2.342684 3.313930 3.588404 2.716092 2.139970 11 H 2.413229 3.396006 4.144330 3.353398 2.151452 12 H 1.080395 2.139970 2.716092 3.588404 3.313930 13 H 3.416220 2.101954 1.072806 2.731914 3.430356 14 H 2.702197 2.093816 1.071711 2.465727 3.182007 15 H 3.343100 3.182007 2.465727 1.071711 2.093816 16 H 4.078016 3.430356 2.731914 1.072806 2.101954 6 7 8 9 10 6 C 0.000000 7 H 2.413229 0.000000 8 H 3.262642 2.438673 0.000000 9 H 2.171649 3.721215 3.170613 0.000000 10 H 1.080395 2.985975 4.076830 3.048611 0.000000 11 H 1.079052 2.491731 3.721215 2.438673 1.777151 12 H 2.342684 1.777151 3.048611 4.076830 2.310756 13 H 4.078016 4.245604 2.416746 3.774945 4.518433 14 H 3.343100 3.733150 3.036360 3.973534 3.373726 15 H 2.702197 4.370270 3.973534 3.036360 2.567909 16 H 3.416220 4.963273 3.774945 2.416746 3.779857 11 12 13 14 15 11 H 0.000000 12 H 2.985975 0.000000 13 H 4.963273 3.779857 0.000000 14 H 4.370270 2.567909 1.818650 0.000000 15 H 3.733150 3.373726 2.967006 2.071994 0.000000 16 H 4.245604 4.518433 2.652342 2.967006 1.818650 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): 4.5114074 3.7592184 2.3745712 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 228.7688054728 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.629342589 A.U. after 11 cycles Convg = 0.2418D-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 2.25D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-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= 1.09D-09 5.82D-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 57.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016203172 -0.032178358 -0.012455788 2 6 0.000877498 -0.003598667 0.002967259 3 6 -0.012658168 0.028367678 0.007299532 4 6 0.013820899 -0.027772044 -0.007478893 5 6 -0.001482302 0.001404474 0.004284304 6 6 -0.015270953 0.034551661 0.005110465 7 1 0.000906588 -0.001439263 -0.000240872 8 1 -0.000360154 0.000671389 0.000031257 9 1 0.000260196 -0.000643849 -0.000314972 10 1 -0.000505682 -0.000478034 -0.000091224 11 1 -0.000503021 0.001549326 0.000545856 12 1 -0.000698132 -0.000070009 0.000016186 13 1 -0.000978327 0.002565586 0.000638824 14 1 -0.000315515 -0.000629975 0.000082108 15 1 -0.000651103 0.000081523 0.000269405 16 1 0.001355005 -0.002381438 -0.000663448 ------------------------------------------------------------------- Cartesian Forces: Max 0.034551661 RMS 0.010219211 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 = 0.29030 NET REACTION COORDINATE UP TO THIS POINT = 1.74189 # 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 -0.823241 0.896823 -0.944288 2 6 0 -0.876491 1.021362 0.522915 3 6 0 0.222269 1.151123 1.247444 4 6 0 1.226139 -0.977236 0.687168 5 6 0 0.271793 -1.413177 -0.117962 6 6 0 -0.066295 -0.708018 -1.366752 7 1 0 -1.790055 0.931564 -1.423875 8 1 0 -1.784105 0.702363 1.004154 9 1 0 -0.463646 -2.097216 0.267183 10 1 0 0.805370 -0.423524 -1.939595 11 1 0 -0.766926 -1.237628 -1.994901 12 1 0 -0.154176 1.610863 -1.404055 13 1 0 0.221799 1.028646 2.313297 14 1 0 1.138939 1.498035 0.814315 15 1 0 1.997146 -0.321496 0.335335 16 1 0 1.341287 -1.344841 1.688492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473442 0.000000 3 C 2.441608 1.322518 0.000000 4 C 3.220823 2.905585 2.419003 0.000000 5 C 2.686637 2.766995 2.905585 1.322518 0.000000 6 C 1.823996 2.686637 3.220823 2.441608 1.473442 7 H 1.079787 2.152360 3.351657 4.146980 3.384441 8 H 2.181170 1.075693 2.070294 3.461662 3.156164 9 H 3.249807 3.156164 3.461662 2.070294 1.075693 10 H 2.320846 3.313654 3.602324 2.717264 2.140670 11 H 2.379673 3.384441 4.146980 3.351657 2.152360 12 H 1.081150 2.140670 2.717264 3.602324 3.313654 13 H 3.423645 2.100419 1.072867 2.770661 3.446160 14 H 2.702645 2.091432 1.071556 2.480068 3.177458 15 H 3.328110 3.177458 2.480068 1.071556 2.091432 16 H 4.079432 3.446160 2.770661 1.072867 2.100419 6 7 8 9 10 6 C 0.000000 7 H 2.379673 0.000000 8 H 3.249807 2.438830 0.000000 9 H 2.181170 3.713832 3.181884 0.000000 10 H 1.081150 2.972955 4.079051 3.046558 0.000000 11 H 1.079787 2.465412 3.713832 2.438830 1.771423 12 H 2.320846 1.771423 3.046558 4.079051 2.312198 13 H 4.079432 4.245402 2.417430 3.798347 4.531715 14 H 3.328110 3.729530 3.035346 3.974100 3.374563 15 H 2.702645 4.359802 3.974100 3.035346 2.570223 16 H 3.423645 4.967308 3.798347 2.417430 3.781408 11 12 13 14 15 11 H 0.000000 12 H 2.972955 0.000000 13 H 4.967308 3.781408 0.000000 14 H 4.359802 2.570223 1.818906 0.000000 15 H 3.729530 3.374563 2.981120 2.068003 0.000000 16 H 4.245402 4.531715 2.697606 2.981120 1.818906 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): 4.5069910 3.7571932 2.3726526 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 228.7813172795 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.635324566 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 9.52D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 5.30D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-12 2.89D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.78D-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 0.015300245 -0.030225445 -0.010745989 2 6 0.000608201 -0.003917390 0.001729649 3 6 -0.011958880 0.027514370 0.007114418 4 6 0.013620600 -0.026718089 -0.007161932 5 6 -0.002129510 0.001886979 0.003257613 6 6 -0.014108050 0.032124696 0.005667289 7 1 0.000927856 -0.001608510 -0.000257341 8 1 -0.000411642 0.000707119 -0.000097998 9 1 0.000227687 -0.000648358 -0.000454819 10 1 -0.000616601 -0.000165131 0.000020343 11 1 -0.000615839 0.001664363 0.000604222 12 1 -0.000520898 -0.000368036 -0.000033070 13 1 -0.001172125 0.003050162 0.000686087 14 1 -0.000343091 -0.000303535 0.000248208 15 1 -0.000398863 -0.000185290 0.000279335 16 1 0.001590911 -0.002807904 -0.000856012 ------------------------------------------------------------------- Cartesian Forces: Max 0.032124696 RMS 0.009679338 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 = 0.29030 NET REACTION COORDINATE UP TO THIS POINT = 2.03220 # 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 -0.813660 0.877816 -0.950706 2 6 0 -0.876106 1.018765 0.523739 3 6 0 0.214539 1.168818 1.252008 4 6 0 1.234870 -0.994443 0.682543 5 6 0 0.270307 -1.411809 -0.116094 6 6 0 -0.075129 -0.687985 -1.362894 7 1 0 -1.783076 0.918848 -1.425923 8 1 0 -1.787504 0.707894 1.003011 9 1 0 -0.462054 -2.102265 0.263255 10 1 0 0.801123 -0.423712 -1.939581 11 1 0 -0.772031 -1.224724 -1.990205 12 1 0 -0.157095 1.607859 -1.404783 13 1 0 0.211946 1.053900 2.318793 14 1 0 1.136874 1.496979 0.816454 15 1 0 1.995432 -0.323297 0.337278 16 1 0 1.354325 -1.368122 1.681211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482483 0.000000 3 C 2.448229 1.319999 0.000000 4 C 3.220146 2.921378 2.458672 0.000000 5 C 2.667198 2.762488 2.921378 1.319999 0.000000 6 C 1.779624 2.667198 3.220146 2.448229 1.482483 7 H 1.080408 2.152617 3.350263 4.149013 3.371052 8 H 2.189579 1.075633 2.069450 3.483590 3.159133 9 H 3.237006 3.159133 3.483590 2.069450 1.075633 10 H 2.297688 3.310858 3.614758 2.718347 2.140842 11 H 2.345840 3.371052 4.149013 3.350263 2.152617 12 H 1.081770 2.140842 2.718347 3.614758 3.310858 13 H 3.431107 2.099360 1.072960 2.814142 3.465804 14 H 2.703849 2.089608 1.071494 2.496942 3.175158 15 H 3.315505 3.175158 2.496942 1.071494 2.089608 16 H 4.083061 3.465804 2.814142 1.072960 2.099360 6 7 8 9 10 6 C 0.000000 7 H 2.345840 0.000000 8 H 3.237006 2.438082 0.000000 9 H 2.189579 3.704800 3.193908 0.000000 10 H 1.081770 2.957092 4.079260 3.043951 0.000000 11 H 1.080408 2.436294 3.704800 2.438082 1.766068 12 H 2.297688 1.766068 3.043951 4.079260 2.308997 13 H 4.083061 4.245144 2.418429 3.826341 4.545791 14 H 3.315505 3.726741 3.034706 3.977079 3.376020 15 H 2.703849 4.350738 3.977079 3.034706 2.573042 16 H 3.431107 4.972705 3.826341 2.418429 3.782602 11 12 13 14 15 11 H 0.000000 12 H 2.957092 0.000000 13 H 4.972705 3.782602 0.000000 14 H 4.350738 2.573042 1.819020 0.000000 15 H 3.726741 3.376020 3.000649 2.068849 0.000000 16 H 4.245144 4.545791 2.752768 3.000649 1.819020 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5040676 3.7525444 2.3700347 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 228.8019961067 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.640958676 A.U. after 11 cycles Convg = 0.1919D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 5.35D-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 9.77D-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 3.14D-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 55.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013690770 -0.026864868 -0.008679727 2 6 0.000461459 -0.003974090 0.000731051 3 6 -0.011252955 0.026179618 0.006657884 4 6 0.013020894 -0.025284702 -0.006889771 5 6 -0.002459081 0.002217907 0.002361055 6 6 -0.012311843 0.028264698 0.005832781 7 1 0.000879071 -0.001612169 -0.000229940 8 1 -0.000431116 0.000707598 -0.000211676 9 1 0.000193417 -0.000616509 -0.000560239 10 1 -0.000652814 0.000062628 0.000101391 11 1 -0.000645225 0.001619575 0.000620796 12 1 -0.000362734 -0.000552387 -0.000060508 13 1 -0.001340860 0.003397497 0.000676579 14 1 -0.000356826 -0.000009433 0.000398146 15 1 -0.000164272 -0.000417679 0.000290678 16 1 0.001732114 -0.003117683 -0.001038500 ------------------------------------------------------------------- Cartesian Forces: Max 0.028264698 RMS 0.008841301 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 = 0.29029 NET REACTION COORDINATE UP TO THIS POINT = 2.32249 # 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 -0.804519 0.859835 -0.956192 2 6 0 -0.875789 1.015976 0.524007 3 6 0 0.206598 1.187150 1.256614 4 6 0 1.243937 -1.012170 0.677657 5 6 0 0.268529 -1.410157 -0.114658 6 6 0 -0.083322 -0.669215 -1.358705 7 1 0 -1.776078 0.905547 -1.427742 8 1 0 -1.791290 0.713825 1.000932 9 1 0 -0.460605 -2.107435 0.258253 10 1 0 0.796309 -0.422449 -1.938896 11 1 0 -0.777506 -1.211581 -1.985062 12 1 0 -0.159198 1.603372 -1.405612 13 1 0 0.199841 1.083911 2.324685 14 1 0 1.134402 1.498129 0.820024 15 1 0 1.995337 -0.327187 0.339521 16 1 0 1.369439 -1.395817 1.671912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490117 0.000000 3 C 2.454792 1.318171 0.000000 4 C 3.220254 2.937724 2.499655 0.000000 5 C 2.648108 2.757441 2.937724 1.318171 0.000000 6 C 1.737854 2.648108 3.220254 2.454792 1.490117 7 H 1.080914 2.152217 3.349040 4.151004 3.356649 8 H 2.196673 1.075590 2.069050 3.506590 3.162072 9 H 3.224568 3.162072 3.506590 2.069050 1.075590 10 H 2.274337 3.306187 3.626273 2.719281 2.140553 11 H 2.313021 3.356649 4.151004 3.349040 2.152217 12 H 1.082250 2.140553 2.719281 3.626273 3.306187 13 H 3.438475 2.098580 1.073071 2.862934 3.489339 14 H 2.705879 2.088293 1.071512 2.516717 3.175136 15 H 3.305615 3.175136 2.516717 1.071512 2.088293 16 H 4.089131 3.489339 2.862934 1.073071 2.098580 6 7 8 9 10 6 C 0.000000 7 H 2.313021 0.000000 8 H 3.224568 2.436277 0.000000 9 H 2.196673 3.694740 3.206525 0.000000 10 H 1.082250 2.939732 4.077913 3.040801 0.000000 11 H 1.080914 2.406238 3.694740 2.436277 1.761179 12 H 2.274337 1.761179 3.040801 4.077913 2.302463 13 H 4.089131 4.244618 2.419482 3.858888 4.561033 14 H 3.305615 3.724849 3.034392 3.982426 3.378545 15 H 2.705879 4.343550 3.982426 3.034392 2.576418 16 H 3.438475 4.979800 3.858888 2.419482 3.783367 11 12 13 14 15 11 H 0.000000 12 H 2.939732 0.000000 13 H 4.979800 3.783367 0.000000 14 H 4.343550 2.576418 1.819062 0.000000 15 H 3.724849 3.378545 3.025869 2.074577 0.000000 16 H 4.244618 4.561033 2.818354 3.025869 1.819062 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5030944 3.7437226 2.3662127 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 228.8185471855 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.646097958 A.U. after 11 cycles Convg = 0.1992D-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= 5.54D-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= 1.01D-09 5.33D-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 54.75 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 0.011526369 -0.022401252 -0.006467242 2 6 0.000364480 -0.003738195 0.000042833 3 6 -0.010567276 0.024551163 0.006035011 4 6 0.012161460 -0.023637276 -0.006650289 5 6 -0.002482692 0.002298251 0.001631890 6 6 -0.010045806 0.023335098 0.005572562 7 1 0.000768291 -0.001459040 -0.000165366 8 1 -0.000422565 0.000676538 -0.000294668 9 1 0.000160387 -0.000559411 -0.000620024 10 1 -0.000612917 0.000186233 0.000149842 11 1 -0.000593610 0.001428401 0.000594735 12 1 -0.000237001 -0.000610768 -0.000059964 13 1 -0.001470767 0.003588021 0.000612140 14 1 -0.000362220 0.000243057 0.000520887 15 1 0.000040172 -0.000610076 0.000296305 16 1 0.001773697 -0.003290745 -0.001198652 ------------------------------------------------------------------- Cartesian Forces: Max 0.024551163 RMS 0.007802861 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 = 0.29025 NET REACTION COORDINATE UP TO THIS POINT = 2.61274 # 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 -0.796111 0.843494 -0.960597 2 6 0 -0.875538 1.013138 0.523860 3 6 0 0.198213 1.206459 1.261261 4 6 0 1.253434 -1.030773 0.672324 5 6 0 0.266594 -1.408358 -0.113583 6 6 0 -0.090590 -0.652321 -1.354361 7 1 0 -1.769450 0.892623 -1.429034 8 1 0 -1.795395 0.720087 0.998001 9 1 0 -0.459286 -2.112671 0.252295 10 1 0 0.791416 -0.420352 -1.937688 11 1 0 -0.782847 -1.199128 -1.979674 12 1 0 -0.160641 1.598156 -1.406328 13 1 0 0.185147 1.118849 2.330788 14 1 0 1.131472 1.501643 0.825114 15 1 0 1.996962 -0.333328 0.342070 16 1 0 1.386494 -1.428191 1.660296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496229 0.000000 3 C 2.461112 1.316843 0.000000 4 C 3.221792 2.955019 2.542743 0.000000 5 C 2.630136 2.752171 2.955019 1.316843 0.000000 6 C 1.700081 2.630136 3.221792 2.461112 1.496229 7 H 1.081312 2.151139 3.347817 4.153671 3.342215 8 H 2.202249 1.075558 2.068898 3.530855 3.165074 9 H 3.213016 3.165074 3.530855 2.068898 1.075558 10 H 2.252167 3.300431 3.637536 2.719969 2.139849 11 H 2.282762 3.342215 4.153671 3.347817 2.151139 12 H 1.082596 2.139849 2.719969 3.637536 3.300431 13 H 3.445563 2.097908 1.073190 2.917639 3.516868 14 H 2.708783 2.087458 1.071601 2.539951 3.177621 15 H 3.298956 3.177621 2.539951 1.071601 2.087458 16 H 4.097975 3.516868 2.917639 1.073190 2.097908 6 7 8 9 10 6 C 0.000000 7 H 2.282762 0.000000 8 H 3.213016 2.433298 0.000000 9 H 2.202249 3.684452 3.219594 0.000000 10 H 1.082596 2.922442 4.075593 3.037141 0.000000 11 H 1.081312 2.377396 3.684452 2.433298 1.756861 12 H 2.252167 1.756861 3.037141 4.075593 2.294151 13 H 4.097975 4.243571 2.420307 3.895915 4.577837 14 H 3.298956 3.723901 3.034349 3.990226 3.382717 15 H 2.708783 4.338850 3.990226 3.034349 2.580350 16 H 3.445563 4.989000 3.895915 2.420307 3.783562 11 12 13 14 15 11 H 0.000000 12 H 2.922442 0.000000 13 H 4.989000 3.783562 0.000000 14 H 4.338850 2.580350 1.819098 0.000000 15 H 3.723901 3.382717 3.057204 2.085552 0.000000 16 H 4.243571 4.577837 2.894859 3.057204 1.819098 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5044198 3.7287346 2.3604827 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 228.8092022503 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.650648583 A.U. after 11 cycles Convg = 0.2143D-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 9.18D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.97D-10 5.61D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.90D-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 54.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009017640 -0.017260868 -0.004308923 2 6 0.000243373 -0.003192471 -0.000307211 3 6 -0.009888261 0.022733218 0.005334272 4 6 0.011144310 -0.021859089 -0.006404370 5 6 -0.002230855 0.002053276 0.001073698 6 6 -0.007521690 0.017805074 0.004921964 7 1 0.000613691 -0.001187004 -0.000081366 8 1 -0.000392418 0.000618102 -0.000336767 9 1 0.000129384 -0.000488199 -0.000627993 10 1 -0.000508488 0.000213633 0.000169221 11 1 -0.000480154 0.001132118 0.000529128 12 1 -0.000144807 -0.000557429 -0.000033756 13 1 -0.001546481 0.003611237 0.000500003 14 1 -0.000365103 0.000455806 0.000608036 15 1 0.000210398 -0.000764345 0.000286839 16 1 0.001719459 -0.003313060 -0.001322775 ------------------------------------------------------------------- Cartesian Forces: Max 0.022733218 RMS 0.006678220 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 = 0.29016 NET REACTION COORDINATE UP TO THIS POINT = 2.90290 # 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 -0.788796 0.829554 -0.963764 2 6 0 -0.875422 1.010504 0.523489 3 6 0 0.189196 1.227027 1.265948 4 6 0 1.263444 -1.050546 0.666391 5 6 0 0.264675 -1.406677 -0.112819 6 6 0 -0.096583 -0.638045 -1.350100 7 1 0 -1.763608 0.881125 -1.429562 8 1 0 -1.799740 0.726550 0.994421 9 1 0 -0.458103 -2.117927 0.245630 10 1 0 0.787005 -0.418080 -1.936088 11 1 0 -0.787516 -1.188343 -1.974336 12 1 0 -0.161566 1.593037 -1.406674 13 1 0 0.167667 1.158569 2.336852 14 1 0 1.127960 1.507852 0.831768 15 1 0 2.000472 -0.342009 0.344804 16 1 0 1.405206 -1.465204 1.646160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500723 0.000000 3 C 2.466996 1.315879 0.000000 4 C 3.225504 2.973734 2.588594 0.000000 5 C 2.614315 2.747267 2.973734 1.315879 0.000000 6 C 1.668012 2.614315 3.225504 2.466996 1.500723 7 H 1.081612 2.149423 3.346470 4.157814 3.328931 8 H 2.206152 1.075533 2.068833 3.556510 3.168350 9 H 3.203067 3.168350 3.556510 2.068833 1.075533 10 H 2.232746 3.294546 3.649217 2.720277 2.138799 11 H 2.256804 3.328931 4.157814 3.346470 2.149423 12 H 1.082817 2.138799 2.720277 3.649217 3.294546 13 H 3.452121 2.097199 1.073306 2.978482 3.548350 14 H 2.712559 2.087086 1.071753 2.567315 3.183078 15 H 3.296199 3.183078 2.567315 1.071753 2.087086 16 H 4.109899 3.548350 2.978482 1.073306 2.097199 6 7 8 9 10 6 C 0.000000 7 H 2.256804 0.000000 8 H 3.203067 2.429174 0.000000 9 H 2.206152 3.674904 3.232913 0.000000 10 H 1.082817 2.906910 4.072997 3.033096 0.000000 11 H 1.081612 2.352069 3.674904 2.429174 1.753249 12 H 2.232746 1.753249 3.033096 4.072997 2.285751 13 H 4.109899 4.241777 2.420631 3.937033 4.596457 14 H 3.296199 3.723918 3.034521 4.000679 3.389172 15 H 2.712559 4.337364 4.000679 3.034521 2.584716 16 H 3.452121 5.000671 3.937033 2.420631 3.783007 11 12 13 14 15 11 H 0.000000 12 H 2.906910 0.000000 13 H 5.000671 3.783007 0.000000 14 H 4.337364 2.584716 1.819187 0.000000 15 H 3.723918 3.389172 3.095023 2.102474 0.000000 16 H 4.241777 4.596457 2.982070 3.095023 1.819187 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5082245 3.7053967 2.3520208 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 228.7433483461 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.654584574 A.U. after 11 cycles Convg = 0.2249D-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 8.84D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.93D-10 5.95D-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 53.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006479961 -0.012083553 -0.002419690 2 6 0.000045741 -0.002357474 -0.000334387 3 6 -0.009192979 0.020791317 0.004627794 4 6 0.010046200 -0.019998722 -0.006109924 5 6 -0.001755871 0.001462224 0.000671124 6 6 -0.005041313 0.012343332 0.004010532 7 1 0.000444265 -0.000858517 -0.000002174 8 1 -0.000349190 0.000538302 -0.000333699 9 1 0.000100037 -0.000414129 -0.000584420 10 1 -0.000364764 0.000174032 0.000166927 11 1 -0.000336118 0.000796016 0.000433371 12 1 -0.000079946 -0.000429825 0.000007965 13 1 -0.001553163 0.003466902 0.000355844 14 1 -0.000369930 0.000633067 0.000651867 15 1 0.000345106 -0.000882921 0.000252793 16 1 0.001581963 -0.003180051 -0.001393924 ------------------------------------------------------------------- Cartesian Forces: Max 0.020791317 RMS 0.005608418 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 = 0.29004 NET REACTION COORDINATE UP TO THIS POINT = 3.19294 # 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 -0.782891 0.818684 -0.965617 2 6 0 -0.875584 1.008453 0.523138 3 6 0 0.179477 1.248898 1.270643 4 6 0 1.273947 -1.071548 0.659800 5 6 0 0.263004 -1.405529 -0.112327 6 6 0 -0.101006 -0.627017 -1.346189 7 1 0 -1.758879 0.871975 -1.429265 8 1 0 -1.804216 0.732977 0.990558 9 1 0 -0.457086 -2.123146 0.238702 10 1 0 0.783608 -0.416209 -1.934212 11 1 0 -0.791040 -1.179994 -1.969432 12 1 0 -0.162066 1.588767 -1.406415 13 1 0 0.147632 1.202112 2.342553 14 1 0 1.123691 1.517148 0.839836 15 1 0 2.006013 -0.353512 0.347397 16 1 0 1.424965 -1.506032 1.629651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503661 0.000000 3 C 2.472265 1.315192 0.000000 4 C 3.231956 2.994255 2.637321 0.000000 5 C 2.601753 2.743630 2.994255 1.315192 0.000000 6 C 1.643123 2.601753 3.231956 2.472265 1.503661 7 H 1.081833 2.147257 3.344965 4.164073 3.318035 8 H 2.208410 1.075512 2.068733 3.583406 3.172217 9 H 3.195449 3.172217 3.583406 2.068733 1.075512 10 H 2.217443 3.289552 3.661783 2.720073 2.137533 11 H 2.236610 3.318035 4.164073 3.344965 2.147257 12 H 1.082937 2.137533 2.720073 3.661783 3.289552 13 H 3.457872 2.096365 1.073403 3.044630 3.583230 14 H 2.717087 2.087143 1.071957 2.599295 3.192089 15 H 3.297883 3.192089 2.599295 1.071957 2.087143 16 H 4.124846 3.583230 3.044630 1.073403 2.096365 6 7 8 9 10 6 C 0.000000 7 H 2.236610 0.000000 8 H 3.195449 2.424236 0.000000 9 H 2.208410 3.667087 3.246149 0.000000 10 H 1.082937 2.894587 4.070841 3.028946 0.000000 11 H 1.081833 2.332182 3.667087 2.424236 1.750464 12 H 2.217443 1.750464 3.028946 4.070841 2.278771 13 H 4.124846 4.239149 2.420266 3.981107 4.616725 14 H 3.297883 3.724818 3.034844 4.013970 3.398362 15 H 2.717087 4.339672 4.013970 3.034844 2.589197 16 H 3.457872 5.014853 3.981107 2.420266 3.781557 11 12 13 14 15 11 H 0.000000 12 H 2.894587 0.000000 13 H 5.014853 3.781557 0.000000 14 H 4.339672 2.589197 1.819367 0.000000 15 H 3.724818 3.398362 3.139139 2.126113 0.000000 16 H 4.239149 4.616725 3.077962 3.139139 1.819367 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): 4.5144012 3.6721877 2.3401795 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 228.5897903788 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.657953653 A.U. after 10 cycles Convg = 0.9800D-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= 5.20D-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 8.47D-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 0.004294733 -0.007637559 -0.000988760 2 6 -0.000236824 -0.001332592 -0.000119314 3 6 -0.008469699 0.018792632 0.003967263 4 6 0.008933810 -0.018105503 -0.005745937 5 6 -0.001151332 0.000606306 0.000391088 6 6 -0.002952042 0.007726726 0.003055790 7 1 0.000294837 -0.000547845 0.000050699 8 1 -0.000303028 0.000446954 -0.000291179 9 1 0.000071765 -0.000347665 -0.000500358 10 1 -0.000218068 0.000109063 0.000153651 11 1 -0.000197041 0.000495012 0.000325225 12 1 -0.000033775 -0.000281667 0.000050794 13 1 -0.001484531 0.003176549 0.000208331 14 1 -0.000377995 0.000775025 0.000647394 15 1 0.000442626 -0.000964819 0.000189391 16 1 0.001386563 -0.002910617 -0.001394077 ------------------------------------------------------------------- Cartesian Forces: Max 0.018792632 RMS 0.004719588 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 = 0.28996 NET REACTION COORDINATE UP TO THIS POINT = 3.48290 # 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 -0.778450 0.811015 -0.966262 2 6 0 -0.876199 1.007391 0.523058 3 6 0 0.169152 1.271793 1.275274 4 6 0 1.284788 -1.093528 0.652619 5 6 0 0.261809 -1.405362 -0.112084 6 6 0 -0.103819 -0.619308 -1.342785 7 1 0 -1.755295 0.865562 -1.428343 8 1 0 -1.808710 0.739072 0.986875 9 1 0 -0.456290 -2.128268 0.232066 10 1 0 0.781512 -0.415011 -1.932130 11 1 0 -0.793196 -1.174236 -1.965306 12 1 0 -0.162165 1.585730 -1.405447 13 1 0 0.125860 1.247598 2.347591 14 1 0 1.118493 1.529758 0.848869 15 1 0 2.013551 -0.367902 0.349322 16 1 0 1.444878 -1.548923 1.611425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505388 0.000000 3 C 2.476843 1.314723 0.000000 4 C 3.241143 3.016705 2.688324 0.000000 5 C 2.593085 2.742234 3.016705 1.314723 0.000000 6 C 1.625645 2.593085 3.241143 2.476843 1.505388 7 H 1.081998 2.144969 3.343361 4.172593 3.310339 8 H 2.209378 1.075499 2.068551 3.611077 3.177004 9 H 3.190480 3.177004 3.611077 2.068551 1.075499 10 H 2.206700 3.286210 3.675287 2.719301 2.136224 11 H 2.222505 3.310339 4.172593 3.343361 2.144969 12 H 1.082994 2.136224 2.719301 3.675287 3.286210 13 H 3.462658 2.095410 1.073463 3.113987 3.620315 14 H 2.722073 2.087538 1.072202 2.635867 3.205038 15 H 3.303918 3.205038 2.635867 1.072202 2.087538 16 H 4.142097 3.620315 3.113987 1.073463 2.095410 6 7 8 9 10 6 C 0.000000 7 H 2.222505 0.000000 8 H 3.190480 2.419117 0.000000 9 H 2.209378 3.661610 3.258897 0.000000 10 H 1.082994 2.886010 4.069612 3.025086 0.000000 11 H 1.081998 2.318348 3.661610 2.419117 1.748494 12 H 2.206700 1.748494 3.025086 4.069612 2.273958 13 H 4.142097 4.235844 2.419237 4.026266 4.637904 14 H 3.303918 3.726326 3.035251 4.030079 3.410225 15 H 2.722073 4.345770 4.030079 3.035251 2.593291 16 H 3.462658 5.031007 4.026266 2.419237 3.779231 11 12 13 14 15 11 H 0.000000 12 H 2.886010 0.000000 13 H 5.031007 3.779231 0.000000 14 H 4.345770 2.593291 1.819644 0.000000 15 H 3.726326 3.410225 3.188463 2.156800 0.000000 16 H 4.235844 4.637904 3.178408 3.188463 1.819644 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): 4.5225416 3.6293480 2.3249094 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 228.3333706055 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.660849822 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 1.84D+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= 5.16D-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 8.09D-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 53.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002727067 -0.004445324 -0.000071561 2 6 -0.000558150 -0.000300739 0.000195680 3 6 -0.007728428 0.016818980 0.003373155 4 6 0.007864264 -0.016239943 -0.005329396 5 6 -0.000547903 -0.000322464 0.000189961 6 6 -0.001472252 0.004457883 0.002272152 7 1 0.000190395 -0.000311290 0.000070163 8 1 -0.000262114 0.000356400 -0.000226971 9 1 0.000044802 -0.000294309 -0.000398265 10 1 -0.000101218 0.000055200 0.000140180 11 1 -0.000089020 0.000281113 0.000226109 12 1 0.000000904 -0.000161313 0.000083184 13 1 -0.001353232 0.002792803 0.000091329 14 1 -0.000386866 0.000876922 0.000598581 15 1 0.000501839 -0.001007269 0.000102579 16 1 0.001169911 -0.002556651 -0.001316881 ------------------------------------------------------------------- Cartesian Forces: Max 0.016818980 RMS 0.004046411 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 = 0.29002 NET REACTION COORDINATE UP TO THIS POINT = 3.77293 # 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 -0.775186 0.805989 -0.965958 2 6 0 -0.877388 1.007558 0.523402 3 6 0 0.158393 1.295302 1.279767 4 6 0 1.295766 -1.116105 0.644980 5 6 0 0.261218 -1.406463 -0.112074 6 6 0 -0.105291 -0.614292 -1.339838 7 1 0 -1.752540 0.861547 -1.427155 8 1 0 -1.813154 0.744596 0.983718 9 1 0 -0.455776 -2.133256 0.226141 10 1 0 0.780638 -0.414370 -1.929834 11 1 0 -0.794094 -1.170507 -1.962080 12 1 0 -0.161829 1.583805 -1.403827 13 1 0 0.103426 1.293000 2.351838 14 1 0 1.112255 1.545611 0.858238 15 1 0 2.022839 -0.384969 0.350025 16 1 0 1.464143 -1.591930 1.592399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506409 0.000000 3 C 2.480782 1.314431 0.000000 4 C 3.252447 3.040942 2.740703 0.000000 5 C 2.588087 2.743675 3.040942 1.314431 0.000000 6 C 1.614231 2.588087 3.252447 2.480782 1.506409 7 H 1.082132 2.142867 3.341741 4.182944 3.305832 8 H 2.209611 1.075498 2.068313 3.639002 3.182897 9 H 3.187833 3.182897 3.639002 2.068313 1.075498 10 H 2.199755 3.284707 3.689405 2.717987 2.135017 11 H 2.213403 3.305832 4.182944 3.341741 2.142867 12 H 1.083021 2.135017 2.717987 3.689405 3.284707 13 H 3.466542 2.094434 1.073482 3.184153 3.658259 14 H 2.727117 2.088132 1.072471 2.676544 3.221880 15 H 3.313478 3.221880 2.676544 1.072471 2.088132 16 H 4.160505 3.658259 3.184153 1.073482 2.094434 6 7 8 9 10 6 C 0.000000 7 H 2.213403 0.000000 8 H 3.187833 2.414468 0.000000 9 H 2.209611 3.658391 3.270845 0.000000 10 H 1.083021 2.880563 4.069366 3.021840 0.000000 11 H 1.082132 2.309547 3.658391 2.414468 1.747158 12 H 2.199755 1.747158 3.021840 4.069366 2.271042 13 H 4.160505 4.232204 2.417805 4.070691 4.659018 14 H 3.313478 3.728003 3.035686 4.048744 3.424155 15 H 2.727117 4.354958 4.048744 3.035686 2.596475 16 H 3.466542 5.048198 4.070691 2.417805 3.776235 11 12 13 14 15 11 H 0.000000 12 H 2.880563 0.000000 13 H 5.048198 3.776235 0.000000 14 H 4.354958 2.596475 1.819998 0.000000 15 H 3.728003 3.424155 3.241448 2.194216 0.000000 16 H 4.232204 4.659018 3.278890 3.241448 1.819998 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): 4.5322093 3.5788747 2.3068307 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 227.9840459399 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.663365730 A.U. after 10 cycles Convg = 0.8487D-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= 5.14D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-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 7.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.79D-10 6.06D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-12 2.62D-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 0.001777289 -0.002491597 0.000442338 2 6 -0.000844608 0.000553528 0.000476438 3 6 -0.006994906 0.014942200 0.002838801 4 6 0.006871867 -0.014457507 -0.004900485 5 6 -0.000057883 -0.001114452 0.000037353 6 6 -0.000569365 0.002483673 0.001752046 7 1 0.000132789 -0.000162023 0.000065478 8 1 -0.000228460 0.000275462 -0.000162364 9 1 0.000020178 -0.000251689 -0.000301133 10 1 -0.000025682 0.000026969 0.000132132 11 1 -0.000018680 0.000159116 0.000150016 12 1 0.000028259 -0.000087395 0.000102026 13 1 -0.001188741 0.002383404 0.000020424 14 1 -0.000392756 0.000935220 0.000520576 15 1 0.000525555 -0.001011741 0.000008051 16 1 0.000965145 -0.002183168 -0.001181697 ------------------------------------------------------------------- Cartesian Forces: Max 0.014942200 RMS 0.003533657 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 = 0.29016 NET REACTION COORDINATE UP TO THIS POINT = 4.06309 # 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 -0.772660 0.802763 -0.964964 2 6 0 -0.879176 1.008947 0.524188 3 6 0 0.147336 1.319111 1.284059 4 6 0 1.306730 -1.138983 0.636982 5 6 0 0.261211 -1.408850 -0.112282 6 6 0 -0.105800 -0.611083 -1.337150 7 1 0 -1.750167 0.859222 -1.426002 8 1 0 -1.817528 0.749410 0.981203 9 1 0 -0.455611 -2.138064 0.221094 10 1 0 0.780708 -0.413982 -1.927261 11 1 0 -0.794014 -1.167969 -1.959648 12 1 0 -0.161005 1.582594 -1.401675 13 1 0 0.081166 1.336974 2.355343 14 1 0 1.104933 1.564434 0.867379 15 1 0 2.033542 -0.404362 0.349106 16 1 0 1.482336 -1.633724 1.573326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507126 0.000000 3 C 2.484172 1.314280 0.000000 4 C 3.265037 3.066677 2.793766 0.000000 5 C 2.585959 2.747966 3.066677 1.314280 0.000000 6 C 1.606918 2.585959 3.265037 2.484172 1.507126 7 H 1.082250 2.141094 3.340127 4.194442 3.303885 8 H 2.209561 1.075512 2.068084 3.666811 3.189820 9 H 3.186803 3.189820 3.666811 2.068084 1.075512 10 H 2.195321 3.284743 3.703694 2.716186 2.133961 11 H 2.207631 3.303885 4.194442 3.340127 2.141094 12 H 1.083040 2.133961 2.716186 3.703694 3.284743 13 H 3.469703 2.093559 1.073474 3.253480 3.696098 14 H 2.731845 2.088788 1.072752 2.720711 3.242225 15 H 3.325462 3.242225 2.720711 1.072752 2.088788 16 H 4.179041 3.696098 3.253480 1.073474 2.093559 6 7 8 9 10 6 C 0.000000 7 H 2.207631 0.000000 8 H 3.186803 2.410650 0.000000 9 H 2.209561 3.656847 3.281782 0.000000 10 H 1.083040 2.877088 4.069825 3.019333 0.000000 11 H 1.082250 2.304020 3.656847 2.410650 1.746223 12 H 2.195321 1.746223 3.019333 4.069825 2.269224 13 H 4.179041 4.228546 2.416305 4.113276 4.679306 14 H 3.325462 3.729412 3.036115 4.069579 3.439370 15 H 2.731845 4.366247 4.069579 3.036115 2.598372 16 H 3.469703 5.065553 4.113276 2.416305 3.772819 11 12 13 14 15 11 H 0.000000 12 H 2.877088 0.000000 13 H 5.065553 3.772819 0.000000 14 H 4.366247 2.598372 1.820405 0.000000 15 H 3.729412 3.439370 3.296818 2.237651 0.000000 16 H 4.228546 4.679306 3.376370 3.296818 1.820405 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): 4.5432336 3.5233376 2.2868538 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 227.5676451226 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.665568195 A.U. after 10 cycles Convg = 0.7768D-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= 9.68D-10 5.89D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-12 2.73D-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 0.001267084 -0.001412044 0.000713769 2 6 -0.001041815 0.001133186 0.000661749 3 6 -0.006294661 0.013204616 0.002353915 4 6 0.005968815 -0.012795852 -0.004490543 5 6 0.000271763 -0.001651802 -0.000071382 6 6 -0.000063299 0.001408574 0.001456279 7 1 0.000107487 -0.000079689 0.000051024 8 1 -0.000199130 0.000205467 -0.000109802 9 1 -0.000001605 -0.000213317 -0.000220044 10 1 0.000017016 0.000019066 0.000129212 11 1 0.000022079 0.000101389 0.000098692 12 1 0.000049917 -0.000050690 0.000110849 13 1 -0.001021024 0.002000655 -0.000013519 14 1 -0.000393173 0.000953332 0.000432023 15 1 0.000521485 -0.000985884 -0.000078463 16 1 0.000789062 -0.001837006 -0.001023759 ------------------------------------------------------------------- Cartesian Forces: Max 0.013204616 RMS 0.003114943 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 = 0.29027 NET REACTION COORDINATE UP TO THIS POINT = 4.35336 # 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 -0.770497 0.800640 -0.963446 2 6 0 -0.881497 1.011356 0.525351 3 6 0 0.136058 1.343040 1.288099 4 6 0 1.317587 -1.161985 0.628667 5 6 0 0.261672 -1.412340 -0.112672 6 6 0 -0.105640 -0.608959 -1.334514 7 1 0 -1.747817 0.857946 -1.425034 8 1 0 -1.821800 0.753383 0.979293 9 1 0 -0.455878 -2.142583 0.216948 10 1 0 0.781468 -0.413587 -1.924333 11 1 0 -0.793219 -1.165948 -1.957811 12 1 0 -0.159655 1.581740 -1.399076 13 1 0 0.059516 1.378955 2.358221 14 1 0 1.096541 1.585896 0.875921 15 1 0 2.045356 -0.425739 0.346371 16 1 0 1.499354 -1.673724 1.554622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507726 0.000000 3 C 2.487065 1.314236 0.000000 4 C 3.278234 3.093551 2.847105 0.000000 5 C 2.585821 2.754671 3.093551 1.314236 0.000000 6 C 1.602091 2.585821 3.278234 2.487065 1.507726 7 H 1.082359 2.139636 3.338471 4.206484 3.303716 8 H 2.209459 1.075538 2.067913 3.694228 3.197436 9 H 3.186673 3.197436 3.694228 2.067913 1.075538 10 H 2.192315 3.285858 3.717796 2.713915 2.133029 11 H 2.203803 3.303716 4.206484 3.338471 2.139636 12 H 1.083059 2.133029 2.713915 3.717796 3.285858 13 H 3.472296 2.092856 1.073457 3.321216 3.733297 14 H 2.736006 2.089409 1.073032 2.767823 3.265539 15 H 3.338960 3.265539 2.767823 1.073032 2.089409 16 H 4.197067 3.733297 3.321216 1.073457 2.092856 6 7 8 9 10 6 C 0.000000 7 H 2.203803 0.000000 8 H 3.186673 2.407737 0.000000 9 H 2.209459 3.656281 3.291433 0.000000 10 H 1.083059 2.874609 4.070610 3.017539 0.000000 11 H 1.082359 2.300273 3.656281 2.407737 1.745510 12 H 2.192315 1.745510 3.017539 4.070610 2.267804 13 H 4.197067 4.225034 2.414980 4.153542 4.698371 14 H 3.338960 3.730238 3.036523 4.092164 3.455232 15 H 2.736006 4.378799 4.092164 3.036523 2.598780 16 H 3.472296 5.082501 4.153542 2.414980 3.769143 11 12 13 14 15 11 H 0.000000 12 H 2.874609 0.000000 13 H 5.082501 3.769143 0.000000 14 H 4.378799 2.598780 1.820840 0.000000 15 H 3.730238 3.455232 3.353807 2.286340 0.000000 16 H 4.225034 4.698371 3.469547 3.353807 1.820840 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): 4.5556881 3.4649518 2.2658224 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 227.1117992973 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.667502595 A.U. after 10 cycles Convg = 0.7055D-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 9.53D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-07 7.56D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D-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= 9.80D-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 0.001006847 -0.000832299 0.000852766 2 6 -0.001133854 0.001436206 0.000755175 3 6 -0.005643498 0.011625306 0.001917632 4 6 0.005158511 -0.011276626 -0.004111156 5 6 0.000450670 -0.001923230 -0.000129175 6 6 0.000216186 0.000844025 0.001294048 7 1 0.000098567 -0.000036832 0.000036310 8 1 -0.000170588 0.000142864 -0.000070953 9 1 -0.000021142 -0.000173984 -0.000154361 10 1 0.000040300 0.000020534 0.000128825 11 1 0.000044699 0.000077375 0.000066374 12 1 0.000066179 -0.000034334 0.000114382 13 1 -0.000868425 0.001668793 -0.000026944 14 1 -0.000387901 0.000940653 0.000346689 15 1 0.000499278 -0.000940304 -0.000148461 16 1 0.000644172 -0.001538147 -0.000871150 ------------------------------------------------------------------- Cartesian Forces: Max 0.011625306 RMS 0.002752327 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 = 0.29033 NET REACTION COORDINATE UP TO THIS POINT = 4.64369 # 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 -0.768453 0.799186 -0.961508 2 6 0 -0.884239 1.014489 0.526809 3 6 0 0.124598 1.366994 1.291845 4 6 0 1.328287 -1.185014 0.620045 5 6 0 0.262443 -1.416655 -0.113174 6 6 0 -0.104990 -0.607459 -1.331798 7 1 0 -1.745279 0.857314 -1.424280 8 1 0 -1.825889 0.756309 0.977911 9 1 0 -0.456687 -2.146611 0.213736 10 1 0 0.782770 -0.413056 -1.920992 11 1 0 -0.791873 -1.164056 -1.956393 12 1 0 -0.157772 1.581038 -1.396059 13 1 0 0.038611 1.418860 2.360576 14 1 0 1.087116 1.609724 0.883665 15 1 0 2.058067 -0.448841 0.341761 16 1 0 1.515243 -1.711828 1.536442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508261 0.000000 3 C 2.489487 1.314265 0.000000 4 C 3.291608 3.121183 2.900506 0.000000 5 C 2.586962 2.763136 3.121183 1.314265 0.000000 6 C 1.598734 2.586962 3.291608 2.489487 1.508261 7 H 1.082463 2.138421 3.336698 4.218671 3.304676 8 H 2.209379 1.075571 2.067822 3.720972 3.205210 9 H 3.186866 3.205210 3.720972 2.067822 1.075571 10 H 2.190076 3.287634 3.731500 2.711158 2.132171 11 H 2.201059 3.304676 4.218671 3.336698 2.138421 12 H 1.083078 2.132171 2.711158 3.731500 3.287634 13 H 3.474420 2.092336 1.073438 3.387163 3.769573 14 H 2.739484 2.089951 1.073299 2.817485 3.291313 15 H 3.353401 3.291313 2.817485 1.073299 2.089951 16 H 4.214288 3.769573 3.387163 1.073438 2.092336 6 7 8 9 10 6 C 0.000000 7 H 2.201059 0.000000 8 H 3.186866 2.405665 0.000000 9 H 2.209379 3.656109 3.299336 0.000000 10 H 1.083078 2.872559 4.071382 3.016376 0.000000 11 H 1.082463 2.297404 3.656109 2.405665 1.744922 12 H 2.190076 1.744922 3.016376 4.071382 2.266403 13 H 4.214288 4.221698 2.413938 4.191280 4.716091 14 H 3.353401 3.730308 3.036906 4.116089 3.471364 15 H 2.739484 4.392082 4.116089 3.036906 2.597636 16 H 3.474420 5.098762 4.191280 2.413938 3.765259 11 12 13 14 15 11 H 0.000000 12 H 2.872559 0.000000 13 H 5.098762 3.765259 0.000000 14 H 4.392082 2.597636 1.821279 0.000000 15 H 3.730308 3.471364 3.412055 2.339678 0.000000 16 H 4.221698 4.716091 3.558208 3.412055 1.821279 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): 4.5696933 3.4053425 2.2443792 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 226.6384714910 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.669202955 A.U. after 10 cycles Convg = 0.5971D-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= 4.78D-05 9.25D-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= 9.30D-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= 9.41D-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 0.000869783 -0.000508623 0.000911967 2 6 -0.001132099 0.001513703 0.000785049 3 6 -0.005048758 0.010209772 0.001534012 4 6 0.004440941 -0.009909861 -0.003762354 5 6 0.000514156 -0.001976613 -0.000133754 6 6 0.000374082 0.000542341 0.001188626 7 1 0.000095765 -0.000013713 0.000024746 8 1 -0.000140644 0.000083661 -0.000042587 9 1 -0.000039293 -0.000131218 -0.000099153 10 1 0.000053607 0.000023842 0.000128617 11 1 0.000057523 0.000067366 0.000046090 12 1 0.000077278 -0.000026345 0.000115405 13 1 -0.000737388 0.001390867 -0.000031065 14 1 -0.000378602 0.000908359 0.000271448 15 1 0.000467327 -0.000885140 -0.000200680 16 1 0.000526324 -0.001288398 -0.000736365 ------------------------------------------------------------------- Cartesian Forces: Max 0.010209772 RMS 0.002429838 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 = 0.29036 NET REACTION COORDINATE UP TO THIS POINT = 4.93405 # 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 -0.766391 0.798162 -0.959227 2 6 0 -0.887266 1.018023 0.528497 3 6 0 0.112972 1.390933 1.295273 4 6 0 1.338806 -1.208026 0.611114 5 6 0 0.263364 -1.421490 -0.113689 6 6 0 -0.103947 -0.606322 -1.328949 7 1 0 -1.742460 0.857122 -1.423721 8 1 0 -1.829655 0.757876 0.977006 9 1 0 -0.458186 -2.149851 0.211565 10 1 0 0.784552 -0.412361 -1.917208 11 1 0 -0.790057 -1.162119 -1.955273 12 1 0 -0.155369 1.580416 -1.392622 13 1 0 0.018436 1.456787 2.362493 14 1 0 1.076688 1.635756 0.890526 15 1 0 2.071560 -0.473525 0.335271 16 1 0 1.530082 -1.748137 1.518817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508732 0.000000 3 C 2.491471 1.314337 0.000000 4 C 3.304939 3.149209 2.953867 0.000000 5 C 2.588858 2.772648 3.149209 1.314337 0.000000 6 C 1.596277 2.588858 3.304939 2.491471 1.508732 7 H 1.082562 2.137382 3.334743 4.230791 3.306295 8 H 2.209333 1.075609 2.067814 3.746704 3.212472 9 H 3.186931 3.212472 3.746704 2.067814 1.075609 10 H 2.188269 3.289749 3.744720 2.707894 2.131351 11 H 2.198948 3.306295 4.230791 3.334743 2.137382 12 H 1.083098 2.131351 2.707894 3.744720 3.289749 13 H 3.476142 2.091973 1.073421 3.451367 3.804727 14 H 2.742279 2.090401 1.073549 2.869473 3.319142 15 H 3.368513 3.319142 2.869473 1.073549 2.090401 16 H 4.230619 3.804727 3.451367 1.073421 2.091973 6 7 8 9 10 6 C 0.000000 7 H 2.198948 0.000000 8 H 3.186931 2.404359 0.000000 9 H 2.209333 3.655873 3.304799 0.000000 10 H 1.083098 2.870698 4.071855 3.015782 0.000000 11 H 1.082562 2.294984 3.655873 2.404359 1.744414 12 H 2.188269 1.744414 3.015782 4.071855 2.264907 13 H 4.230619 4.218503 2.413191 4.226286 4.732493 14 H 3.368513 3.729559 3.037266 4.140972 3.487621 15 H 2.742279 4.405839 4.140972 3.037266 2.594955 16 H 3.476142 5.114239 4.226286 2.413191 3.761168 11 12 13 14 15 11 H 0.000000 12 H 2.870698 0.000000 13 H 5.114239 3.761168 0.000000 14 H 4.405839 2.594955 1.821707 0.000000 15 H 3.729559 3.487621 3.471463 2.397320 0.000000 16 H 4.218503 4.732493 3.642582 3.471463 1.821707 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): 4.5852854 3.3456449 2.2229752 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 226.1628152610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.670697579 A.U. after 10 cycles Convg = 0.5451D-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 8.97D-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= 9.04D-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= 9.01D-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 0.000788766 -0.000313659 0.000915793 2 6 -0.001058377 0.001431235 0.000778245 3 6 -0.004513270 0.008954553 0.001204583 4 6 0.003812018 -0.008696347 -0.003441904 5 6 0.000500954 -0.001874788 -0.000092044 6 6 0.000464081 0.000374725 0.001097005 7 1 0.000094149 0.000000206 0.000016535 8 1 -0.000108287 0.000025723 -0.000021245 9 1 -0.000056288 -0.000084522 -0.000050267 10 1 0.000061690 0.000025905 0.000127162 11 1 0.000065049 0.000061902 0.000032776 12 1 0.000083804 -0.000020981 0.000114819 13 1 -0.000627576 0.001160153 -0.000030879 14 1 -0.000367898 0.000866075 0.000208267 15 1 0.000431319 -0.000828389 -0.000237790 16 1 0.000429866 -0.001081788 -0.000621056 ------------------------------------------------------------------- Cartesian Forces: Max 0.008954553 RMS 0.002141362 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 = 0.29037 NET REACTION COORDINATE UP TO THIS POINT = 5.22442 # 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 -0.764236 0.797445 -0.956680 2 6 0 -0.890434 1.021642 0.530366 3 6 0 0.101186 1.414836 1.298371 4 6 0 1.349131 -1.231001 0.601871 5 6 0 0.264289 -1.426549 -0.114105 6 6 0 -0.102568 -0.605392 -1.325968 7 1 0 -1.739332 0.857286 -1.423322 8 1 0 -1.832903 0.757673 0.976564 9 1 0 -0.460548 -2.151932 0.210629 10 1 0 0.786795 -0.411523 -1.912985 11 1 0 -0.787811 -1.160087 -1.954383 12 1 0 -0.152475 1.579873 -1.388762 13 1 0 -0.001078 1.492843 2.364041 14 1 0 1.065250 1.663956 0.896475 15 1 0 2.085798 -0.499764 0.326890 16 1 0 1.543918 -1.782787 1.501752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509137 0.000000 3 C 2.493066 1.314436 0.000000 4 C 3.318131 3.177288 3.007147 0.000000 5 C 2.591128 2.782511 3.177288 1.314436 0.000000 6 C 1.594406 2.591128 3.318131 2.493066 1.509137 7 H 1.082658 2.136478 3.332564 4.242753 3.308240 8 H 2.209313 1.075649 2.067879 3.771015 3.218478 9 H 3.186480 3.218478 3.771015 2.067879 1.075649 10 H 2.186737 3.291963 3.757453 2.704120 2.130554 11 H 2.197248 3.308240 4.242753 3.332564 2.136478 12 H 1.083116 2.130554 2.704120 3.757453 3.291963 13 H 3.477525 2.091734 1.073404 3.513920 3.838552 14 H 2.744457 2.090766 1.073779 2.923723 3.348736 15 H 3.384228 3.348736 2.923723 1.073779 2.090766 16 H 4.246064 3.838552 3.513920 1.073404 2.091734 6 7 8 9 10 6 C 0.000000 7 H 2.197248 0.000000 8 H 3.186480 2.403774 0.000000 9 H 2.209313 3.655198 3.306934 0.000000 10 H 1.083116 2.868965 4.071772 3.015729 0.000000 11 H 1.082658 2.292861 3.655198 2.403774 1.743973 12 H 2.186737 1.743973 3.015729 4.071772 2.263337 13 H 4.246064 4.215398 2.412707 4.258249 4.747663 14 H 3.384228 3.727984 3.037607 4.166467 3.504029 15 H 2.744457 4.420006 4.166467 3.037607 2.590798 16 H 3.477525 5.128916 4.258249 2.412707 3.756864 11 12 13 14 15 11 H 0.000000 12 H 2.868965 0.000000 13 H 5.128916 3.756864 0.000000 14 H 4.420006 2.590798 1.822110 0.000000 15 H 3.727984 3.504029 3.532070 2.459193 0.000000 16 H 4.215398 4.747663 3.722943 3.532070 1.822110 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): 4.6024007 3.2866685 2.2019270 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 225.6949123776 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.672011527 A.U. after 10 cycles Convg = 0.4331D-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 1.87D+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= 5.03D-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 8.70D-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= 8.77D-10 5.63D-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= 8.61D-15 1.50D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.36 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 0.000732899 -0.000187026 0.000880131 2 6 -0.000935194 0.001248293 0.000752920 3 6 -0.004037451 0.007850462 0.000926106 4 6 0.003264136 -0.007630034 -0.003149036 5 6 0.000443244 -0.001674209 -0.000016411 6 6 0.000513076 0.000279033 0.001002818 7 1 0.000091892 0.000009595 0.000010987 8 1 -0.000073055 -0.000030938 -0.000004702 9 1 -0.000071388 -0.000034471 -0.000005632 10 1 0.000066600 0.000026128 0.000123909 11 1 0.000069359 0.000057367 0.000023563 12 1 0.000086560 -0.000016191 0.000112769 13 1 -0.000536217 0.000967983 -0.000028045 14 1 -0.000358586 0.000820402 0.000156691 15 1 0.000394156 -0.000775528 -0.000263428 16 1 0.000349968 -0.000910865 -0.000522641 ------------------------------------------------------------------- Cartesian Forces: Max 0.007850462 RMS 0.001884386 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 = 0.29037 NET REACTION COORDINATE UP TO THIS POINT = 5.51479 # 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 -0.761945 0.796969 -0.953944 2 6 0 -0.893598 1.025053 0.532383 3 6 0 0.089238 1.438686 1.301133 4 6 0 1.359246 -1.253928 0.592320 5 6 0 0.265094 -1.431553 -0.114303 6 6 0 -0.100888 -0.604574 -1.322891 7 1 0 -1.735904 0.857776 -1.423048 8 1 0 -1.835396 0.755234 0.976600 9 1 0 -0.463957 -2.152430 0.211176 10 1 0 0.789494 -0.410584 -1.908349 11 1 0 -0.785153 -1.157964 -1.953679 12 1 0 -0.149128 1.579440 -1.384488 13 1 0 -0.019995 1.527067 2.365285 14 1 0 1.052756 1.694378 0.901503 15 1 0 2.100790 -0.527616 0.316577 16 1 0 1.556748 -1.815872 1.485278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509478 0.000000 3 C 2.494331 1.314548 0.000000 4 C 3.331150 3.205099 3.060312 0.000000 5 C 2.593475 2.792076 3.205099 1.314548 0.000000 6 C 1.592934 2.593475 3.331150 2.494331 1.509478 7 H 1.082752 2.135690 3.330130 4.254522 3.310262 8 H 2.209307 1.075692 2.068005 3.793435 3.222447 9 H 3.185161 3.222447 3.793435 2.068005 1.075692 10 H 2.185414 3.294090 3.769740 2.699851 2.129783 11 H 2.195854 3.310262 4.254522 3.330130 2.135690 12 H 1.083132 2.129783 2.699851 3.769740 3.294090 13 H 3.478623 2.091586 1.073388 3.574863 3.870797 14 H 2.746118 2.091062 1.073988 2.980275 3.379899 15 H 3.400588 3.379899 2.980275 1.073988 2.091062 16 H 4.260643 3.870797 3.574863 1.073388 2.091586 6 7 8 9 10 6 C 0.000000 7 H 2.195854 0.000000 8 H 3.185161 2.403898 0.000000 9 H 2.209307 3.653748 3.304729 0.000000 10 H 1.083132 2.867384 4.070886 3.016215 0.000000 11 H 1.082752 2.291005 3.653748 2.403898 1.743601 12 H 2.185414 1.743601 3.016215 4.070886 2.261777 13 H 4.260643 4.212335 2.412438 4.286722 4.761693 14 H 3.400588 3.725596 3.037936 4.192242 3.520716 15 H 2.746118 4.434617 4.192242 3.037936 2.585245 16 H 3.478623 5.142792 4.286722 2.412438 3.752362 11 12 13 14 15 11 H 0.000000 12 H 2.867384 0.000000 13 H 5.142792 3.752362 0.000000 14 H 4.434617 2.585245 1.822483 0.000000 15 H 3.725596 3.520716 3.593975 2.525425 0.000000 16 H 4.212335 4.761693 3.799444 3.593975 1.822483 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): 4.6209155 3.2290270 2.1814734 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 225.2418891706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.673167831 A.U. after 9 cycles Convg = 0.8966D-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 8.43D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-07 7.20D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-10 5.43D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-12 2.71D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-15 1.44D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000689099 -0.000100179 0.000818461 2 6 -0.000782273 0.001011792 0.000720072 3 6 -0.003620025 0.006885778 0.000692343 4 6 0.002788374 -0.006701020 -0.002884295 5 6 0.000364471 -0.001419483 0.000080055 6 6 0.000535928 0.000224566 0.000903949 7 1 0.000088595 0.000016338 0.000007401 8 1 -0.000034645 -0.000084713 0.000008109 9 1 -0.000083016 0.000017841 0.000035106 10 1 0.000069273 0.000024801 0.000118933 11 1 0.000071433 0.000052723 0.000016980 12 1 0.000086387 -0.000011483 0.000109381 13 1 -0.000460208 0.000807154 -0.000023201 14 1 -0.000353189 0.000774862 0.000115479 15 1 0.000356516 -0.000729821 -0.000280619 16 1 0.000283280 -0.000769156 -0.000438154 ------------------------------------------------------------------- Cartesian Forces: Max 0.006885778 RMS 0.001657625 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 = 0.29036 NET REACTION COORDINATE UP TO THIS POINT = 5.80515 # 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 -0.759496 0.796696 -0.951094 2 6 0 -0.896616 1.027997 0.534523 3 6 0 0.077127 1.462451 1.303559 4 6 0 1.369128 -1.276791 0.582471 5 6 0 0.265677 -1.436243 -0.114173 6 6 0 -0.098934 -0.603797 -1.319765 7 1 0 -1.732203 0.858581 -1.422863 8 1 0 -1.836868 0.750096 0.977146 9 1 0 -0.468569 -2.150910 0.213475 10 1 0 0.792645 -0.409589 -1.903352 11 1 0 -0.782103 -1.155779 -1.953130 12 1 0 -0.145375 1.579158 -1.379827 13 1 0 -0.038357 1.559426 2.366286 14 1 0 1.039125 1.727107 0.905599 15 1 0 2.116542 -0.557184 0.304273 16 1 0 1.568534 -1.847431 1.469453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509755 0.000000 3 C 2.495322 1.314664 0.000000 4 C 3.343982 3.232328 3.113308 0.000000 5 C 2.595657 2.800752 3.232328 1.314664 0.000000 6 C 1.591742 2.595657 3.343982 2.495322 1.509755 7 H 1.082845 2.135009 3.327418 4.266079 3.312161 8 H 2.209301 1.075741 2.068181 3.813457 3.223624 9 H 3.182647 3.223624 3.813457 2.068181 1.075741 10 H 2.184275 3.295981 3.781637 2.695123 2.129055 11 H 2.194709 3.312161 4.266079 3.327418 2.135009 12 H 1.083145 2.129055 2.695123 3.781637 3.295981 13 H 3.479484 2.091502 1.073373 3.634163 3.901173 14 H 2.747364 2.091302 1.074177 3.039197 3.412468 15 H 3.417680 3.412468 3.039197 1.074177 2.091302 16 H 4.274363 3.901173 3.634163 1.073373 2.091502 6 7 8 9 10 6 C 0.000000 7 H 2.194709 0.000000 8 H 3.182647 2.404738 0.000000 9 H 2.209301 3.651220 3.297161 0.000000 10 H 1.083145 2.866004 4.068965 3.017253 0.000000 11 H 1.082845 2.289437 3.651220 2.404738 1.743303 12 H 2.184275 1.743303 3.017253 4.068965 2.260326 13 H 4.274363 4.209269 2.412337 4.311181 4.774662 14 H 3.417680 3.722409 3.038257 4.217961 3.537856 15 H 2.747364 4.449745 4.217961 3.038257 2.578391 16 H 3.479484 5.155856 4.311181 2.412337 3.747694 11 12 13 14 15 11 H 0.000000 12 H 2.866004 0.000000 13 H 5.155856 3.747694 0.000000 14 H 4.449745 2.578391 1.822826 0.000000 15 H 3.722409 3.537856 3.657257 2.596229 0.000000 16 H 4.209269 4.774662 3.872091 3.657257 1.822826 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): 4.6406894 3.1732182 2.1618107 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 224.8093779492 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.674188102 A.U. after 9 cycles Convg = 0.8888D-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 8.17D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-07 7.01D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-10 5.18D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-12 2.65D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.86D-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 0.000651982 -0.000038757 0.000742399 2 6 -0.000615910 0.000756578 0.000686367 3 6 -0.003258403 0.006048521 0.000496459 4 6 0.002376365 -0.005898061 -0.002648403 5 6 0.000280679 -0.001144330 0.000185965 6 6 0.000541828 0.000194786 0.000803877 7 1 0.000084381 0.000021207 0.000005217 8 1 0.000007165 -0.000133127 0.000017470 9 1 -0.000089163 0.000071102 0.000071232 10 1 0.000070244 0.000022390 0.000112642 11 1 0.000071807 0.000047867 0.000012235 12 1 0.000084054 -0.000006888 0.000104934 13 1 -0.000396779 0.000672525 -0.000016979 14 1 -0.000353702 0.000730621 0.000083423 15 1 0.000317709 -0.000692874 -0.000291303 16 1 0.000227743 -0.000651558 -0.000365535 ------------------------------------------------------------------- Cartesian Forces: Max 0.006048521 RMS 0.001460145 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 = 0.29034 NET REACTION COORDINATE UP TO THIS POINT = 6.09550 # 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 -0.756879 0.796603 -0.948202 2 6 0 -0.899349 1.030254 0.536764 3 6 0 0.064855 1.486075 1.305647 4 6 0 1.378736 -1.299556 0.572348 5 6 0 0.265964 -1.440389 -0.113617 6 6 0 -0.096730 -0.603014 -1.316642 7 1 0 -1.728270 0.859690 -1.422726 8 1 0 -1.837047 0.741875 0.978236 9 1 0 -0.474480 -2.146978 0.217764 10 1 0 0.796229 -0.408585 -1.898059 11 1 0 -0.778688 -1.153570 -1.952704 12 1 0 -0.141275 1.579068 -1.374822 13 1 0 -0.056178 1.589846 2.367100 14 1 0 1.024259 1.762187 0.908750 15 1 0 2.133021 -0.588558 0.289932 16 1 0 1.579222 -1.877455 1.454355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509972 0.000000 3 C 2.496088 1.314779 0.000000 4 C 3.356606 3.258673 3.166031 0.000000 5 C 2.597474 2.808029 3.258673 1.314779 0.000000 6 C 1.590745 2.597474 3.356606 2.496088 1.509972 7 H 1.082938 2.134433 3.324406 4.277400 3.313774 8 H 2.209281 1.075797 2.068396 3.830593 3.221347 9 H 3.178663 3.221347 3.830593 2.068396 1.075797 10 H 2.183312 3.297514 3.793202 2.689991 2.128387 11 H 2.193782 3.313774 4.277400 3.324406 2.134433 12 H 1.083155 2.128387 2.689991 3.793202 3.297514 13 H 3.480150 2.091461 1.073359 3.691715 3.929384 14 H 2.748286 2.091499 1.074347 3.100499 3.446265 15 H 3.435574 3.446265 3.100499 1.074347 2.091499 16 H 4.287218 3.929384 3.691715 1.073359 2.091461 6 7 8 9 10 6 C 0.000000 7 H 2.193782 0.000000 8 H 3.178663 2.406311 0.000000 9 H 2.209281 3.647362 3.283348 0.000000 10 H 1.083155 2.864884 4.065805 3.018844 0.000000 11 H 1.082938 2.288187 3.647362 2.406311 1.743087 12 H 2.183312 1.743087 3.018844 4.065805 2.259083 13 H 4.287218 4.206162 2.412362 4.331106 4.786638 14 H 3.435574 3.718428 3.038575 4.243260 3.555619 15 H 2.748286 4.465444 4.243260 3.038575 2.570351 16 H 3.480150 5.168081 4.331106 2.412362 3.742905 11 12 13 14 15 11 H 0.000000 12 H 2.864884 0.000000 13 H 5.168081 3.742905 0.000000 14 H 4.465444 2.570351 1.823137 0.000000 15 H 3.718428 3.555619 3.721917 2.671759 0.000000 16 H 4.206162 4.786638 3.940789 3.721917 1.823137 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): 4.6615935 3.1196562 2.1431034 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 224.4021547716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.675092685 A.U. after 10 cycles Convg = 0.5144D-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 7.91D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-07 6.80D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.95D-10 4.93D-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= 7.53D-15 1.38D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000619120 0.000004883 0.000661242 2 6 -0.000449109 0.000507908 0.000655699 3 6 -0.002948919 0.005327296 0.000332700 4 6 0.002021087 -0.005209886 -0.002441146 5 6 0.000202537 -0.000873683 0.000292004 6 6 0.000536552 0.000179939 0.000707324 7 1 0.000079543 0.000024568 0.000004054 8 1 0.000052272 -0.000173405 0.000023256 9 1 -0.000087893 0.000123767 0.000101484 10 1 0.000069894 0.000019305 0.000105541 11 1 0.000070866 0.000042965 0.000008897 12 1 0.000080207 -0.000002559 0.000099786 13 1 -0.000343679 0.000560665 -0.000010281 14 1 -0.000361194 0.000687282 0.000059570 15 1 0.000276563 -0.000664862 -0.000296374 16 1 0.000182154 -0.000554182 -0.000303757 ------------------------------------------------------------------- Cartesian Forces: Max 0.005327296 RMS 0.001290877 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 = 0.29033 NET REACTION COORDINATE UP TO THIS POINT = 6.38583 # 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 -0.754092 0.796669 -0.945330 2 6 0 -0.901673 1.031665 0.539086 3 6 0 0.052430 1.509479 1.307400 4 6 0 1.388018 -1.322175 0.561985 5 6 0 0.265917 -1.443807 -0.112566 6 6 0 -0.094303 -0.602185 -1.313570 7 1 0 -1.724155 0.861081 -1.422597 8 1 0 -1.835686 0.730360 0.979892 9 1 0 -0.481678 -2.140345 0.224197 10 1 0 0.800213 -0.407617 -1.892551 11 1 0 -0.774950 -1.151381 -1.952365 12 1 0 -0.136897 1.579202 -1.369534 13 1 0 -0.073453 1.618265 2.367773 14 1 0 1.008067 1.799551 0.910959 15 1 0 2.150115 -0.621769 0.273562 16 1 0 1.588780 -1.905926 1.440052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510131 0.000000 3 C 2.496671 1.314886 0.000000 4 C 3.368996 3.283866 3.218339 0.000000 5 C 2.598778 2.813517 3.283866 1.314886 0.000000 6 C 1.589879 2.598778 3.368996 2.496671 1.510131 7 H 1.083031 2.133958 3.321078 4.288450 3.314977 8 H 2.209236 1.075860 2.068640 3.844453 3.215152 9 H 3.173020 3.215152 3.844453 2.068640 1.075860 10 H 2.182520 3.298607 3.804487 2.684526 2.127794 11 H 2.193046 3.314977 4.288450 3.321078 2.133958 12 H 1.083160 2.127794 2.684526 3.804487 3.298607 13 H 3.480653 2.091446 1.073347 3.747394 3.955192 14 H 2.748960 2.091661 1.074499 3.164067 3.481057 15 H 3.454284 3.481057 3.164067 1.074499 2.091661 16 H 4.299200 3.955192 3.747394 1.073347 2.091446 6 7 8 9 10 6 C 0.000000 7 H 2.193046 0.000000 8 H 3.173020 2.408626 0.000000 9 H 2.209236 3.642010 3.262723 0.000000 10 H 1.083160 2.864068 4.061266 3.020963 0.000000 11 H 1.083031 2.287279 3.642010 2.408626 1.742958 12 H 2.182520 1.742958 3.020963 4.061266 2.258134 13 H 4.299200 4.202982 2.412479 4.346116 4.797693 14 H 3.454284 3.713657 3.038889 4.267759 3.574138 15 H 2.748960 4.481715 4.267759 3.038889 2.561277 16 H 3.480653 5.179443 4.346116 2.412479 3.738050 11 12 13 14 15 11 H 0.000000 12 H 2.864068 0.000000 13 H 5.179443 3.738050 0.000000 14 H 4.481715 2.561277 1.823420 0.000000 15 H 3.713657 3.574138 3.787840 2.751971 0.000000 16 H 4.202982 4.797693 4.005448 3.787840 1.823420 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): 4.6835315 3.0686574 2.1254718 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 224.0240670350 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.675900458 A.U. after 10 cycles Convg = 0.4963D-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= 6.12D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-05 7.91D-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= 7.71D-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= 7.21D-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 0.000588994 0.000035286 0.000581998 2 6 -0.000291713 0.000283926 0.000629842 3 6 -0.002686955 0.004710976 0.000196922 4 6 0.001716643 -0.004625333 -0.002260802 5 6 0.000137184 -0.000625402 0.000390468 6 6 0.000523771 0.000173568 0.000618400 7 1 0.000074338 0.000026592 0.000003660 8 1 0.000099836 -0.000203260 0.000025352 9 1 -0.000078111 0.000174015 0.000124668 10 1 0.000068456 0.000015902 0.000098054 11 1 0.000068856 0.000038215 0.000006720 12 1 0.000075339 0.000001308 0.000094213 13 1 -0.000299108 0.000468887 -0.000004130 14 1 -0.000375461 0.000643945 0.000043091 15 1 0.000232395 -0.000644804 -0.000296164 16 1 0.000145534 -0.000473821 -0.000252292 ------------------------------------------------------------------- Cartesian Forces: Max 0.004710976 RMS 0.001148199 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 = 0.29032 NET REACTION COORDINATE UP TO THIS POINT = 6.67615 # 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 -0.751147 0.796872 -0.942526 2 6 0 -0.903492 1.032154 0.541471 3 6 0 0.039864 1.532575 1.308828 4 6 0 1.396921 -1.344597 0.551431 5 6 0 0.265540 -1.446375 -0.110986 6 6 0 -0.091685 -0.601289 -1.310583 7 1 0 -1.719919 0.862713 -1.422428 8 1 0 -1.832598 0.715576 0.982109 9 1 0 -0.490024 -2.130889 0.232795 10 1 0 0.804538 -0.406722 -1.886922 11 1 0 -0.770948 -1.149251 -1.952064 12 1 0 -0.132326 1.579575 -1.364042 13 1 0 -0.090177 1.644680 2.368345 14 1 0 0.990481 1.838986 0.912251 15 1 0 2.167633 -0.656759 0.255262 16 1 0 1.597216 -1.932854 1.426581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510236 0.000000 3 C 2.497108 1.314982 0.000000 4 C 3.381123 3.307710 3.270073 0.000000 5 C 2.599475 2.816992 3.307710 1.314982 0.000000 6 C 1.589091 2.599475 3.381123 2.497108 1.510236 7 H 1.083125 2.133579 3.317425 4.299189 3.315692 8 H 2.209155 1.075929 2.068900 3.854815 3.204852 9 H 3.165651 3.204852 3.854815 2.068900 1.075929 10 H 2.181898 3.299215 3.815549 2.678823 2.127286 11 H 2.192478 3.315692 4.299189 3.317425 2.133579 12 H 1.083161 2.127286 2.678823 3.815549 3.299215 13 H 3.481023 2.091444 1.073338 3.801107 3.978472 14 H 2.749448 2.091791 1.074632 3.229642 3.516554 15 H 3.473761 3.516554 3.229642 1.074632 2.091791 16 H 4.310323 3.978472 3.801107 1.073338 2.091444 6 7 8 9 10 6 C 0.000000 7 H 2.192478 0.000000 8 H 3.165651 2.411668 0.000000 9 H 2.209155 3.635115 3.235172 0.000000 10 H 1.083161 2.863582 4.055290 3.023548 0.000000 11 H 1.083125 2.286714 3.635115 2.411668 1.742914 12 H 2.181898 1.742914 3.023548 4.055290 2.257541 13 H 4.310323 4.199701 2.412657 4.356073 4.807916 14 H 3.473761 3.708113 3.039195 4.291091 3.593487 15 H 2.749448 4.498500 4.291091 3.039195 2.551372 16 H 3.481023 5.189936 4.356073 2.412657 3.733192 11 12 13 14 15 11 H 0.000000 12 H 2.863582 0.000000 13 H 5.189936 3.733192 0.000000 14 H 4.498500 2.551372 1.823673 0.000000 15 H 3.708113 3.593487 3.854795 2.836559 0.000000 16 H 4.199701 4.807916 4.066075 3.854795 1.823673 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): 4.7064510 3.0204073 2.1089715 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 223.6775766467 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.676628242 A.U. after 10 cycles Convg = 0.3891D-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= 4.99D-01 1.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.09D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-05 8.09D-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= 7.49D-10 4.63D-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= 6.95D-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 0.000560400 0.000055365 0.000509421 2 6 -0.000150364 0.000096652 0.000608915 3 6 -0.002467055 0.004188072 0.000086204 4 6 0.001457659 -0.004132930 -0.002104247 5 6 0.000089065 -0.000410973 0.000475285 6 6 0.000505737 0.000171259 0.000539930 7 1 0.000068919 0.000027382 0.000003890 8 1 0.000147902 -0.000221227 0.000023966 9 1 -0.000059988 0.000219532 0.000139993 10 1 0.000066096 0.000012434 0.000090440 11 1 0.000065924 0.000033731 0.000005562 12 1 0.000069795 0.000004589 0.000088375 13 1 -0.000261724 0.000394869 0.000000653 14 1 -0.000394769 0.000599692 0.000033068 15 1 0.000185495 -0.000630556 -0.000290787 16 1 0.000116907 -0.000407889 -0.000210668 ------------------------------------------------------------------- Cartesian Forces: Max 0.004188072 RMS 0.001029638 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 = 0.29030 NET REACTION COORDINATE UP TO THIS POINT = 6.96646 # 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 -0.748065 0.797188 -0.939819 2 6 0 -0.904743 1.031737 0.543901 3 6 0 0.027164 1.555289 1.309954 4 6 0 1.405400 -1.366783 0.540737 5 6 0 0.264883 -1.448050 -0.108887 6 6 0 -0.088913 -0.600315 -1.307703 7 1 0 -1.715627 0.864529 -1.422165 8 1 0 -1.827689 0.697810 0.984853 9 1 0 -0.499252 -2.118681 0.243430 10 1 0 0.809123 -0.405930 -1.881270 11 1 0 -0.766758 -1.147219 -1.951745 12 1 0 -0.127656 1.580185 -1.358438 13 1 0 -0.106366 1.669190 2.368839 14 1 0 0.971480 1.880140 0.912696 15 1 0 2.185315 -0.693379 0.235233 16 1 0 1.604597 -1.958317 1.413921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510293 0.000000 3 C 2.497434 1.315065 0.000000 4 C 3.392968 3.330115 3.321105 0.000000 5 C 2.599540 2.818421 3.330115 1.315065 0.000000 6 C 1.588344 2.599540 3.392968 2.497434 1.510293 7 H 1.083221 2.133286 3.313449 4.309587 3.315892 8 H 2.209033 1.076000 2.069164 3.861690 3.190586 9 H 3.156625 3.190586 3.861690 2.069164 1.076000 10 H 2.181435 3.299344 3.826454 2.672995 2.126864 11 H 2.192046 3.315892 4.309587 3.313449 2.133286 12 H 1.083159 2.126864 2.672995 3.826454 3.299344 13 H 3.481290 2.091447 1.073332 3.852860 3.999267 14 H 2.749805 2.091891 1.074743 3.296839 3.552430 15 H 3.493889 3.552430 3.296839 1.074743 2.091891 16 H 4.320639 3.999267 3.852860 1.073332 2.091447 6 7 8 9 10 6 C 0.000000 7 H 2.192046 0.000000 8 H 3.156625 2.415386 0.000000 9 H 2.209033 3.626750 3.201106 0.000000 10 H 1.083159 2.863425 4.047923 3.026501 0.000000 11 H 1.083221 2.286468 3.626750 2.415386 1.742951 12 H 2.181435 1.742951 3.026501 4.047923 2.257335 13 H 4.320639 4.196297 2.412872 4.361158 4.817434 14 H 3.493889 3.701835 3.039483 4.312950 3.613685 15 H 2.749805 4.515683 4.312950 3.039483 2.540889 16 H 3.481290 5.199589 4.361158 2.412872 3.728400 11 12 13 14 15 11 H 0.000000 12 H 2.863425 0.000000 13 H 5.199589 3.728400 0.000000 14 H 4.515683 2.540889 1.823898 0.000000 15 H 3.701835 3.613685 3.922475 2.924954 0.000000 16 H 4.196297 4.817434 4.122872 3.922475 1.823898 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): 4.7303522 2.9749213 2.0935728 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 223.3632177058 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 6324164 trying DSYEV. SCF Done: E(RHF) = -231.677290183 A.U. after 10 cycles Convg = 0.2857D-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= 7.29D-10 4.46D-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= 6.70D-15 1.33D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000532293 0.000067299 0.000446255 2 6 -0.000028768 -0.000047162 0.000591806 3 6 -0.002283110 0.003746214 -0.000001723 4 6 0.001238671 -0.003720507 -0.001967290 5 6 0.000060467 -0.000236354 0.000542003 6 6 0.000483884 0.000169935 0.000473274 7 1 0.000063402 0.000027035 0.000004661 8 1 0.000193455 -0.000227094 0.000019852 9 1 -0.000035200 0.000257692 0.000147469 10 1 0.000062938 0.000009126 0.000082830 11 1 0.000062202 0.000029578 0.000005330 12 1 0.000063847 0.000007198 0.000082323 13 1 -0.000230564 0.000336242 0.000003664 14 1 -0.000415980 0.000554094 0.000028236 15 1 0.000137362 -0.000619076 -0.000280594 16 1 0.000095101 -0.000354217 -0.000178095 ------------------------------------------------------------------- Cartesian Forces: Max 0.003746214 RMS 0.000931825 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 = 0.29033 NET REACTION COORDINATE UP TO THIS POINT = 7.25678 # 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 -0.744874 0.797591 -0.937218 2 6 0 -0.905405 1.030518 0.546364 3 6 0 0.014329 1.577583 1.310813 4 6 0 1.413431 -1.388730 0.529950 5 6 0 0.264032 -1.448869 -0.106319 6 6 0 -0.086028 -0.599266 -1.304931 7 1 0 -1.711342 0.866454 -1.421757 8 1 0 -1.820965 0.677569 0.988063 9 1 0 -0.509009 -2.103982 0.255838 10 1 0 0.813873 -0.405259 -1.875689 11 1 0 -0.762465 -1.145312 -1.951341 12 1 0 -0.122979 1.581012 -1.352816 13 1 0 -0.122080 1.692011 2.369271 14 1 0 0.951083 1.922581 0.912401 15 1 0 2.202880 -0.731423 0.213751 16 1 0 1.611044 -1.982480 1.401984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510311 0.000000 3 C 2.497682 1.315132 0.000000 4 C 3.404535 3.351123 3.371386 0.000000 5 C 2.599013 2.817966 3.351123 1.315132 0.000000 6 C 1.587609 2.599013 3.404535 2.497682 1.510311 7 H 1.083319 2.133061 3.309166 4.319631 3.315599 8 H 2.208865 1.076068 2.069420 3.865330 3.172794 9 H 3.146131 3.172794 3.865330 2.069420 1.076068 10 H 2.181117 3.299047 3.837281 2.667167 2.126527 11 H 2.191718 3.315599 4.319631 3.309166 2.133061 12 H 1.083154 2.126527 2.667167 3.837281 3.299047 13 H 3.481484 2.091450 1.073329 3.902802 4.017805 14 H 2.750084 2.091962 1.074832 3.365236 3.588384 15 H 3.514523 3.588384 3.365236 1.074832 2.091962 16 H 4.330244 4.017805 3.902802 1.073329 2.091450 6 7 8 9 10 6 C 0.000000 7 H 2.191718 0.000000 8 H 3.146131 2.419696 0.000000 9 H 2.208865 3.617101 3.161393 0.000000 10 H 1.083154 2.863567 4.039302 3.029700 0.000000 11 H 1.083319 2.286489 3.617101 2.419696 1.743055 12 H 2.181117 1.743055 3.029700 4.039302 2.257512 13 H 4.330244 4.192754 2.413098 4.361866 4.826410 14 H 3.514523 3.694888 3.039742 4.333146 3.634709 15 H 2.750084 4.533126 4.333146 3.039742 2.530115 16 H 3.481484 5.208473 4.361866 2.413098 3.723741 11 12 13 14 15 11 H 0.000000 12 H 2.863567 0.000000 13 H 5.208473 3.723741 0.000000 14 H 4.533126 2.530115 1.824092 0.000000 15 H 3.694888 3.634709 3.990582 3.016429 0.000000 16 H 4.192754 4.826410 4.176272 3.990582 1.824092 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): 4.7552959 2.9320235 2.0791539 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 223.0792849748 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.677897522 A.U. after 10 cycles Convg = 0.2536D-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 8.46D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-07 6.62D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-10 4.27D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-12 2.35D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-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 0.000503941 0.000072935 0.000393568 2 6 0.000071905 -0.000145488 0.000577026 3 6 -0.002128659 0.003372175 -0.000069394 4 6 0.001053767 -0.003375062 -0.001845561 5 6 0.000051820 -0.000102904 0.000588236 6 6 0.000459285 0.000167614 0.000418491 7 1 0.000057877 0.000025696 0.000005886 8 1 0.000233194 -0.000221804 0.000014164 9 1 -0.000006379 0.000286129 0.000147874 10 1 0.000059113 0.000006161 0.000075288 11 1 0.000057838 0.000025779 0.000005907 12 1 0.000057725 0.000009105 0.000076063 13 1 -0.000204896 0.000290540 0.000005002 14 1 -0.000435469 0.000507218 0.000027068 15 1 0.000090129 -0.000607132 -0.000266277 16 1 0.000078810 -0.000310961 -0.000153340 ------------------------------------------------------------------- Cartesian Forces: Max 0.003375062 RMS 0.000850787 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 = 0.29035 NET REACTION COORDINATE UP TO THIS POINT = 7.54713 # 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 -0.741604 0.798055 -0.934712 2 6 0 -0.905496 1.028667 0.548851 3 6 0 0.001343 1.599459 1.311446 4 6 0 1.421015 -1.410465 0.519103 5 6 0 0.263099 -1.448934 -0.103362 6 6 0 -0.083064 -0.598153 -1.302255 7 1 0 -1.707119 0.868411 -1.421154 8 1 0 -1.812533 0.655502 0.991665 9 1 0 -0.518904 -2.087194 0.269668 10 1 0 0.818691 -0.404717 -1.870259 11 1 0 -0.758151 -1.143547 -1.950789 12 1 0 -0.118381 1.582020 -1.347263 13 1 0 -0.137419 1.713445 2.369646 14 1 0 0.929355 1.965849 0.911497 15 1 0 2.220059 -0.770645 0.191133 16 1 0 1.616713 -2.005586 1.390634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510298 0.000000 3 C 2.497888 1.315185 0.000000 4 C 3.415854 3.370890 3.420953 0.000000 5 C 2.597986 2.815938 3.370890 1.315185 0.000000 6 C 1.586871 2.597986 3.415854 2.497888 1.510298 7 H 1.083418 2.132885 3.304599 4.329330 3.314879 8 H 2.208651 1.076130 2.069653 3.866183 3.152140 9 H 3.134452 3.152140 3.866183 2.069653 1.076130 10 H 2.180924 3.298409 3.848120 2.661461 2.126264 11 H 2.191462 3.314879 4.329330 3.304599 2.132885 12 H 1.083147 2.126264 2.661461 3.848120 3.298409 13 H 3.481632 2.091448 1.073328 3.951207 4.034455 14 H 2.750333 2.092008 1.074898 3.434414 3.624166 15 H 3.535505 3.624166 3.434414 1.074898 2.092008 16 H 4.339274 4.034455 3.951207 1.073328 2.091448 6 7 8 9 10 6 C 0.000000 7 H 2.191462 0.000000 8 H 3.134452 2.424487 0.000000 9 H 2.208651 3.606430 3.117232 0.000000 10 H 1.083147 2.863959 4.029642 3.033015 0.000000 11 H 1.083418 2.286707 3.606430 2.424487 1.743211 12 H 2.180924 1.743211 3.033015 4.029642 2.258041 13 H 4.339274 4.189057 2.413313 4.358933 4.835033 14 H 3.535505 3.687359 3.039965 4.351614 3.656500 15 H 2.750333 4.550681 4.351614 3.039965 2.519340 16 H 3.481632 5.216691 4.358933 2.413313 3.719281 11 12 13 14 15 11 H 0.000000 12 H 2.863959 0.000000 13 H 5.216691 3.719281 0.000000 14 H 4.550681 2.519340 1.824256 0.000000 15 H 3.687359 3.656500 4.058858 3.110183 0.000000 16 H 4.189057 4.835033 4.226894 4.058858 1.824256 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): 4.7813916 2.8913891 2.0655230 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 222.8222002562 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.678458376 A.U. after 10 cycles Convg = 0.2623D-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 8.65D-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= 6.95D-10 4.13D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-12 2.31D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-15 1.27D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000475002 0.000073904 0.000351214 2 6 0.000151984 -0.000200211 0.000563093 3 6 -0.001997128 0.003052853 -0.000119674 4 6 0.000897140 -0.003083443 -0.001735015 5 6 0.000061676 -0.000008743 0.000613496 6 6 0.000432878 0.000163212 0.000374724 7 1 0.000052445 0.000023562 0.000007446 8 1 0.000264276 -0.000207181 0.000008155 9 1 0.000023520 0.000303259 0.000142525 10 1 0.000054777 0.000003674 0.000067876 11 1 0.000053019 0.000022345 0.000007126 12 1 0.000051640 0.000010323 0.000069626 13 1 -0.000184077 0.000255308 0.000005103 14 1 -0.000449923 0.000459549 0.000027995 15 1 0.000046021 -0.000591929 -0.000248800 16 1 0.000066749 -0.000276482 -0.000134888 ------------------------------------------------------------------- Cartesian Forces: Max 0.003083443 RMS 0.000782484 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 = 0.29036 NET REACTION COORDINATE UP TO THIS POINT = 7.83749 # 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 -0.738281 0.798556 -0.932275 2 6 0 -0.905065 1.026394 0.551361 3 6 0 -0.011817 1.620960 1.311899 4 6 0 1.428176 -1.432048 0.508214 5 6 0 0.262204 -1.448397 -0.100112 6 6 0 -0.080051 -0.596995 -1.299644 7 1 0 -1.702997 0.870327 -1.420316 8 1 0 -1.802575 0.632311 0.995588 9 1 0 -0.528557 -2.068806 0.284536 10 1 0 0.823491 -0.404296 -1.865037 11 1 0 -0.753889 -1.141929 -1.950029 12 1 0 -0.113923 1.583167 -1.341851 13 1 0 -0.152516 1.733850 2.369960 14 1 0 0.906389 2.009512 0.910122 15 1 0 2.236625 -0.810795 0.167694 16 1 0 1.621777 -2.027926 1.379697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510266 0.000000 3 C 2.498082 1.315225 0.000000 4 C 3.426972 3.389663 3.469921 0.000000 5 C 2.596587 2.812744 3.389663 1.315225 0.000000 6 C 1.586124 2.596587 3.426972 2.498082 1.510266 7 H 1.083518 2.132736 3.299778 4.338710 3.313825 8 H 2.208396 1.076180 2.069854 3.864825 3.129412 9 H 3.121918 3.129412 3.864825 2.069854 1.076180 10 H 2.180833 3.297539 3.859058 2.655982 2.126065 11 H 2.191244 3.313825 4.338710 3.299778 2.132736 12 H 1.083139 2.126065 2.655982 3.859058 3.297539 13 H 3.481760 2.091441 1.073329 3.998449 4.049684 14 H 2.750596 2.092031 1.074941 3.504016 3.659602 15 H 3.556685 3.659602 3.504016 1.074941 2.092031 16 H 4.347883 4.049684 3.998449 1.073329 2.091441 6 7 8 9 10 6 C 0.000000 7 H 2.191244 0.000000 8 H 3.121918 2.429641 0.000000 9 H 2.208396 3.595043 3.069975 0.000000 10 H 1.083139 2.864539 4.019198 3.036328 0.000000 11 H 1.083518 2.287046 3.595043 2.429641 1.743402 12 H 2.180833 1.743402 3.036328 4.019198 2.258867 13 H 4.347883 4.185195 2.413500 4.353227 4.843497 14 H 3.556685 3.679345 3.040144 4.368421 3.678975 15 H 2.750596 4.568213 4.368421 3.040144 2.508822 16 H 3.481760 5.224372 4.353227 2.413500 3.715068 11 12 13 14 15 11 H 0.000000 12 H 2.864539 0.000000 13 H 5.224372 3.715068 0.000000 14 H 4.568213 2.508822 1.824389 0.000000 15 H 3.679345 3.678975 4.127128 3.205442 0.000000 16 H 4.185195 4.843497 4.275476 4.127128 1.824389 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): 4.8087888 2.8525927 2.0524462 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 222.5870439468 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.678978243 A.U. after 10 cycles Convg = 0.2721D-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= 5.96D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-05 8.83D-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= 6.80D-10 3.99D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-12 2.28D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-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 0.000445475 0.000071622 0.000318255 2 6 0.000212676 -0.000216011 0.000549014 3 6 -0.001882247 0.002775994 -0.000155796 4 6 0.000763327 -0.002833033 -0.001632337 5 6 0.000087218 0.000049979 0.000619035 6 6 0.000405520 0.000156333 0.000340554 7 1 0.000047218 0.000020872 0.000009191 8 1 0.000285040 -0.000185468 0.000002846 9 1 0.000051968 0.000308681 0.000132928 10 1 0.000050100 0.000001742 0.000060688 11 1 0.000047963 0.000019292 0.000008775 12 1 0.000045782 0.000010896 0.000063098 13 1 -0.000167434 0.000228226 0.000004483 14 1 -0.000457102 0.000411751 0.000029672 15 1 0.000006732 -0.000571649 -0.000229202 16 1 0.000057763 -0.000249227 -0.000121204 ------------------------------------------------------------------- Cartesian Forces: Max 0.002833033 RMS 0.000723289 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 = 0.29038 NET REACTION COORDINATE UP TO THIS POINT = 8.12787 # 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 -0.734926 0.799075 -0.929869 2 6 0 -0.904185 1.023919 0.553899 3 6 0 -0.025181 1.642157 1.312209 4 6 0 1.434954 -1.453556 0.497282 5 6 0 0.261461 -1.447432 -0.096668 6 6 0 -0.077009 -0.595810 -1.297063 7 1 0 -1.698998 0.872140 -1.419214 8 1 0 -1.791328 0.608680 0.999768 9 1 0 -0.537636 -2.049340 0.300061 10 1 0 0.828204 -0.403983 -1.860056 11 1 0 -0.749731 -1.140451 -1.949016 12 1 0 -0.109647 1.584407 -1.336625 13 1 0 -0.167522 1.753595 2.370206 14 1 0 0.882306 2.053195 0.908398 15 1 0 2.252406 -0.851629 0.143722 16 1 0 1.626406 -2.049810 1.368983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510222 0.000000 3 C 2.498286 1.315256 0.000000 4 C 3.437947 3.407734 3.518456 0.000000 5 C 2.594957 2.808833 3.407734 1.315256 0.000000 6 C 1.585368 2.594957 3.437947 2.498286 1.510222 7 H 1.083620 2.132590 3.294732 4.347812 3.312543 8 H 2.208106 1.076218 2.070016 3.861891 3.105432 9 H 3.108877 3.105432 3.861891 2.070016 1.076218 10 H 2.180820 3.296553 3.870171 2.650809 2.125916 11 H 2.191038 3.312543 4.347812 3.294732 2.132590 12 H 1.083130 2.125916 2.650809 3.870171 3.296553 13 H 3.481888 2.091427 1.073330 4.044945 4.063996 14 H 2.750905 2.092039 1.074964 3.573756 3.694589 15 H 3.577928 3.694589 3.573756 1.074964 2.092039 16 H 4.356232 4.063996 4.044945 1.073330 2.091427 6 7 8 9 10 6 C 0.000000 7 H 2.191038 0.000000 8 H 3.108877 2.435039 0.000000 9 H 2.208106 3.583255 3.020993 0.000000 10 H 1.083130 2.865237 4.008245 3.039544 0.000000 11 H 1.083620 2.287427 3.583255 2.435039 1.743611 12 H 2.180820 1.743611 3.039544 4.008245 2.259921 13 H 4.356232 4.181158 2.413643 4.345663 4.851982 14 H 3.577928 3.670940 3.040278 4.383731 3.702025 15 H 2.750905 4.585601 4.383731 3.040278 2.498772 16 H 3.481888 5.231649 4.345663 2.413643 3.711141 11 12 13 14 15 11 H 0.000000 12 H 2.865237 0.000000 13 H 5.231649 3.711141 0.000000 14 H 4.585601 2.498772 1.824494 0.000000 15 H 3.670940 3.702025 4.195292 3.301500 0.000000 16 H 4.181158 4.851982 4.322790 4.195292 1.824494 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): 4.8376607 2.8151722 2.0396796 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 222.3682734823 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.679460576 A.U. after 10 cycles Convg = 0.2814D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 4.45D-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= 6.66D-10 3.85D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-12 2.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-15 1.20D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000415598 0.000067272 0.000293320 2 6 0.000255507 -0.000199419 0.000534172 3 6 -0.001778298 0.002530936 -0.000180908 4 6 0.000647688 -0.002612530 -0.001534892 5 6 0.000124560 0.000078209 0.000607256 6 6 0.000377963 0.000147064 0.000314325 7 1 0.000042305 0.000017871 0.000010954 8 1 0.000295062 -0.000159017 -0.000001109 9 1 0.000077094 0.000303109 0.000120543 10 1 0.000045260 0.000000388 0.000053843 11 1 0.000042889 0.000016631 0.000010628 12 1 0.000040305 0.000010894 0.000056609 13 1 -0.000154232 0.000207209 0.000003552 14 1 -0.000455917 0.000364565 0.000031103 15 1 -0.000026674 -0.000545497 -0.000208465 16 1 0.000050891 -0.000227684 -0.000110931 ------------------------------------------------------------------- Cartesian Forces: Max 0.002612530 RMS 0.000670273 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 = 0.29038 NET REACTION COORDINATE UP TO THIS POINT = 8.41825 # 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 -0.731552 0.799599 -0.927451 2 6 0 -0.902942 1.021452 0.556475 3 6 0 -0.038779 1.663130 1.312407 4 6 0 1.441394 -1.475065 0.486297 5 6 0 0.260970 -1.446221 -0.093125 6 6 0 -0.073951 -0.594618 -1.294470 7 1 0 -1.695126 0.873804 -1.417834 8 1 0 -1.779058 0.585230 1.004163 9 1 0 -0.545873 -2.029314 0.315900 10 1 0 0.832783 -0.403756 -1.855323 11 1 0 -0.745713 -1.139099 -1.947718 12 1 0 -0.105569 1.585696 -1.331612 13 1 0 -0.182589 1.773031 2.370367 14 1 0 0.857247 2.096577 0.906424 15 1 0 2.267279 -0.892909 0.119461 16 1 0 1.630754 -2.071535 1.358310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510175 0.000000 3 C 2.498517 1.315280 0.000000 4 C 3.448836 3.425409 3.566739 0.000000 5 C 2.593242 2.804653 3.425409 1.315280 0.000000 6 C 1.584608 2.593242 3.448836 2.498517 1.510175 7 H 1.083723 2.132428 3.289489 4.356679 3.311145 8 H 2.207794 1.076241 2.070134 3.858019 3.080998 9 H 3.095666 3.080998 3.858019 2.070134 1.076241 10 H 2.180860 3.295561 3.881514 2.645996 2.125805 11 H 2.190820 3.311145 4.356679 3.289489 2.132428 12 H 1.083121 2.125805 2.645996 3.881514 3.295561 13 H 3.482031 2.091408 1.073331 4.091108 4.077882 14 H 2.751278 2.092038 1.074970 3.643399 3.729083 15 H 3.599110 3.729083 3.643399 1.074970 2.092038 16 H 4.364470 4.077882 4.091108 1.073331 2.091408 6 7 8 9 10 6 C 0.000000 7 H 2.190820 0.000000 8 H 3.095666 2.440571 0.000000 9 H 2.207794 3.571374 2.971581 0.000000 10 H 1.083121 2.865986 3.997057 3.042588 0.000000 11 H 1.083723 2.287780 3.571374 2.440571 1.743822 12 H 2.180860 1.743822 3.042588 3.997057 2.261128 13 H 4.364470 4.176942 2.413732 4.337123 4.860642 14 H 3.599110 3.662234 3.040366 4.397777 3.725521 15 H 2.751278 4.602738 4.397777 3.040366 2.489341 16 H 3.482031 5.238651 4.337123 2.413732 3.707516 11 12 13 14 15 11 H 0.000000 12 H 2.865986 0.000000 13 H 5.238651 3.707516 0.000000 14 H 4.602738 2.489341 1.824574 0.000000 15 H 3.662234 3.725521 4.263294 3.397724 0.000000 16 H 4.176942 4.860642 4.369573 4.263294 1.824574 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): 4.8681863 2.7786835 2.0269956 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 222.1603363139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.679907400 A.U. after 10 cycles Convg = 0.2869D-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 9.17D-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 3.70D-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= 5.76D-15 1.17D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000385743 0.000061799 0.000274827 2 6 0.000282189 -0.000158029 0.000518197 3 6 -0.001680391 0.002308972 -0.000197760 4 6 0.000546541 -0.002412468 -0.001440649 5 6 0.000169206 0.000081512 0.000581255 6 6 0.000350840 0.000135799 0.000294307 7 1 0.000037792 0.000014785 0.000012577 8 1 0.000294941 -0.000130100 -0.000003426 9 1 0.000097686 0.000288111 0.000106665 10 1 0.000040425 -0.000000417 0.000047463 11 1 0.000037989 0.000014366 0.000012467 12 1 0.000035321 0.000010405 0.000050312 13 1 -0.000143693 0.000190452 0.000002540 14 1 -0.000446272 0.000318770 0.000031656 15 1 -0.000053687 -0.000513570 -0.000187453 16 1 0.000045369 -0.000210388 -0.000102979 ------------------------------------------------------------------- Cartesian Forces: Max 0.002412468 RMS 0.000621282 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 = 0.29039 NET REACTION COORDINATE UP TO THIS POINT = 8.70864 # 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 -0.728168 0.800115 -0.924978 2 6 0 -0.901427 1.019185 0.559100 3 6 0 -0.052631 1.683960 1.312515 4 6 0 1.447545 -1.496645 0.475241 5 6 0 0.260812 -1.444942 -0.089566 6 6 0 -0.070879 -0.593438 -1.291822 7 1 0 -1.691371 0.875287 -1.416171 8 1 0 -1.766047 0.562495 1.008743 9 1 0 -0.553066 -2.009214 0.331757 10 1 0 0.837198 -0.403588 -1.850824 11 1 0 -0.741849 -1.137847 -1.946115 12 1 0 -0.101687 1.586995 -1.326816 13 1 0 -0.197856 1.792470 2.370427 14 1 0 0.831367 2.139399 0.904269 15 1 0 2.281170 -0.934408 0.095109 16 1 0 1.634951 -2.093366 1.347506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510131 0.000000 3 C 2.498781 1.315300 0.000000 4 C 3.459689 3.442979 3.614942 0.000000 5 C 2.591578 2.800623 3.442979 1.315300 0.000000 6 C 1.583854 2.591578 3.459689 2.498781 1.510131 7 H 1.083827 2.132231 3.284075 4.365351 3.309737 8 H 2.207472 1.076250 2.070207 3.853810 3.056836 9 H 3.082592 3.056836 3.853810 2.070207 1.076250 10 H 2.180932 3.294667 3.893118 2.641567 2.125716 11 H 2.190572 3.309737 4.365351 3.284075 2.132231 12 H 1.083112 2.125716 2.641567 3.893118 3.294667 13 H 3.482196 2.091384 1.073332 4.137312 4.091794 14 H 2.751722 2.092032 1.074962 3.712756 3.763076 15 H 3.620119 3.763076 3.712756 1.074962 2.092032 16 H 4.372728 4.091794 4.137312 1.073332 2.091384 6 7 8 9 10 6 C 0.000000 7 H 2.190572 0.000000 8 H 3.082592 2.446144 0.000000 9 H 2.207472 3.559681 2.922896 0.000000 10 H 1.083112 2.866724 3.985891 3.045411 0.000000 11 H 1.083827 2.288043 3.559681 2.446144 1.744020 12 H 2.180932 1.744020 3.045411 3.985891 2.262412 13 H 4.372728 4.172545 2.413762 4.328412 4.869596 14 H 3.620119 3.653304 3.040412 4.410829 3.749314 15 H 2.751722 4.619529 4.410829 3.040412 2.480621 16 H 3.482196 5.245496 4.328412 2.413762 3.704197 11 12 13 14 15 11 H 0.000000 12 H 2.866724 0.000000 13 H 5.245496 3.704197 0.000000 14 H 4.619529 2.480621 1.824632 0.000000 15 H 3.653304 3.749314 4.331110 3.493560 0.000000 16 H 4.172545 4.869596 4.416478 4.331110 1.824632 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): 4.9005383 2.7427353 2.0141992 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 221.9580913719 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.680319934 A.U. after 10 cycles Convg = 0.2873D-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= 4.87D-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 3.55D-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= 5.61D-15 1.14D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000356309 0.000055933 0.000261105 2 6 0.000294733 -0.000099895 0.000500908 3 6 -0.001584685 0.002103355 -0.000208615 4 6 0.000457040 -0.002225419 -0.001348137 5 6 0.000216560 0.000065846 0.000544538 6 6 0.000324622 0.000123114 0.000278790 7 1 0.000033730 0.000011806 0.000013927 8 1 0.000286073 -0.000100761 -0.000004134 9 1 0.000113161 0.000265838 0.000092371 10 1 0.000035745 -0.000000745 0.000041645 11 1 0.000033411 0.000012483 0.000014105 12 1 0.000030895 0.000009538 0.000044352 13 1 -0.000135038 0.000176444 0.000001514 14 1 -0.000428882 0.000275114 0.000031029 15 1 -0.000074288 -0.000476680 -0.000166876 16 1 0.000040616 -0.000195970 -0.000096522 ------------------------------------------------------------------- Cartesian Forces: Max 0.002225419 RMS 0.000574866 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 = 0.29039 NET REACTION COORDINATE UP TO THIS POINT = 8.99903 # 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 -0.724775 0.800618 -0.922406 2 6 0 -0.899734 1.017279 0.561788 3 6 0 -0.066750 1.704716 1.312544 4 6 0 1.453452 -1.518347 0.464093 5 6 0 0.261047 -1.443756 -0.086064 6 6 0 -0.067794 -0.592285 -1.289079 7 1 0 -1.687711 0.876573 -1.414233 8 1 0 -1.752571 0.540904 1.013495 9 1 0 -0.559085 -1.989472 0.347389 10 1 0 0.841439 -0.403450 -1.846530 11 1 0 -0.738138 -1.136670 -1.944206 12 1 0 -0.097981 1.588267 -1.322224 13 1 0 -0.213441 1.812160 2.370364 14 1 0 0.804836 2.181448 0.901975 15 1 0 2.294043 -0.975902 0.070822 16 1 0 1.639102 -2.115517 1.336428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510094 0.000000 3 C 2.499078 1.315320 0.000000 4 C 3.470541 3.460698 3.663198 0.000000 5 C 2.590083 2.797109 3.460698 1.315320 0.000000 6 C 1.583115 2.590083 3.470541 2.499078 1.510094 7 H 1.083932 2.131986 3.278513 4.373861 3.308416 8 H 2.207153 1.076245 2.070237 3.849798 3.033573 9 H 3.069924 3.033573 3.849798 2.070237 1.076245 10 H 2.181013 3.293957 3.904987 2.637525 2.125637 11 H 2.190283 3.308416 4.373861 3.278513 2.131986 12 H 1.083105 2.125637 2.637525 3.904987 3.293957 13 H 3.482386 2.091359 1.073334 4.183860 4.106114 14 H 2.752229 2.092026 1.074943 3.781657 3.796582 15 H 3.640851 3.796582 3.781657 1.074943 2.092026 16 H 4.381106 4.106114 4.183860 1.073334 2.091359 6 7 8 9 10 6 C 0.000000 7 H 2.190283 0.000000 8 H 3.069924 2.451681 0.000000 9 H 2.207153 3.548426 2.875919 0.000000 10 H 1.083105 2.867393 3.974977 3.047985 0.000000 11 H 1.083932 2.288167 3.548426 2.451681 1.744195 12 H 2.181013 1.744195 3.047985 3.974977 2.263702 13 H 4.381106 4.167970 2.413734 4.320221 4.878925 14 H 3.640851 3.644216 3.040420 4.423169 3.773238 15 H 2.752229 4.635884 4.423169 3.040420 2.472650 16 H 3.482386 5.252278 4.320221 2.413734 3.701171 11 12 13 14 15 11 H 0.000000 12 H 2.867393 0.000000 13 H 5.252278 3.701171 0.000000 14 H 4.635884 2.472650 1.824672 0.000000 15 H 3.644216 3.773238 4.398712 3.588512 0.000000 16 H 4.167970 4.878925 4.464033 4.398712 1.824672 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): 4.9348653 2.7070193 2.0011412 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 221.7571605583 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.680698973 A.U. after 10 cycles Convg = 0.2832D-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 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-05 9.46D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-07 6.29D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-10 3.40D-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= 5.47D-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 0.000327655 0.000050199 0.000250479 2 6 0.000295473 -0.000033085 0.000482151 3 6 -0.001488455 0.001909249 -0.000215132 4 6 0.000377123 -0.002046067 -0.001256344 5 6 0.000262227 0.000037401 0.000500706 6 6 0.000299608 0.000109663 0.000266132 7 1 0.000030131 0.000009080 0.000014914 8 1 0.000270316 -0.000072765 -0.000003477 9 1 0.000123403 0.000238714 0.000078518 10 1 0.000031340 -0.000000694 0.000036445 11 1 0.000029250 0.000010947 0.000015405 12 1 0.000027044 0.000008413 0.000038843 13 1 -0.000127538 0.000163962 0.000000433 14 1 -0.000404998 0.000234303 0.000029182 15 1 -0.000088788 -0.000436110 -0.000147300 16 1 0.000036210 -0.000183209 -0.000090957 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046067 RMS 0.000530146 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 = 0.29039 NET REACTION COORDINATE UP TO THIS POINT = 9.28942 # 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 -0.721373 0.801104 -0.919699 2 6 0 -0.897947 1.015857 0.564553 3 6 0 -0.081135 1.725448 1.312496 4 6 0 1.459152 -1.540199 0.452835 5 6 0 0.261711 -1.442799 -0.082673 6 6 0 -0.064688 -0.591170 -1.286206 7 1 0 -1.684119 0.877659 -1.412036 8 1 0 -1.738882 0.520776 1.018416 9 1 0 -0.563864 -1.970446 0.362617 10 1 0 0.845510 -0.403318 -1.842402 11 1 0 -0.734567 -1.135538 -1.941998 12 1 0 -0.094422 1.589484 -1.317810 13 1 0 -0.229427 1.832287 2.370155 14 1 0 0.777821 2.222563 0.899557 15 1 0 2.305893 -1.017187 0.046713 16 1 0 1.643280 -2.138141 1.324966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510066 0.000000 3 C 2.499401 1.315340 0.000000 4 C 3.481414 3.478768 3.711597 0.000000 5 C 2.588855 2.794405 3.478768 1.315340 0.000000 6 C 1.582401 2.588855 3.481414 2.499401 1.510066 7 H 1.084037 2.131682 3.272824 4.382230 3.307263 8 H 2.206852 1.076229 2.070228 3.846417 3.011710 9 H 3.057881 3.011710 3.846417 2.070228 1.076229 10 H 2.181086 3.293499 3.917103 2.633851 2.125556 11 H 2.189943 3.307263 4.382230 3.272824 2.131682 12 H 1.083099 2.125556 2.633851 3.917103 3.293499 13 H 3.482598 2.091334 1.073336 4.230966 4.121136 14 H 2.752783 2.092024 1.074917 3.849955 3.829624 15 H 3.661212 3.829624 3.849955 1.074917 2.092024 16 H 4.389677 4.121136 4.230966 1.073336 2.091334 6 7 8 9 10 6 C 0.000000 7 H 2.189943 0.000000 8 H 3.057881 2.457125 0.000000 9 H 2.206852 3.537806 2.831417 0.000000 10 H 1.083099 2.867951 3.964507 3.050301 0.000000 11 H 1.084037 2.288115 3.537806 2.457125 1.744337 12 H 2.181086 1.744337 3.050301 3.964507 2.264935 13 H 4.389677 4.163222 2.413652 4.313100 4.888666 14 H 3.661212 3.635021 3.040395 4.435058 3.797127 15 H 2.752783 4.651730 4.435058 3.040395 2.465423 16 H 3.482598 5.259069 4.313100 2.413652 3.698414 11 12 13 14 15 11 H 0.000000 12 H 2.867951 0.000000 13 H 5.259069 3.698414 0.000000 14 H 4.651730 2.465423 1.824698 0.000000 15 H 3.635021 3.797127 4.466064 3.682163 0.000000 16 H 4.163222 4.888666 4.512621 4.466064 1.824698 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): 4.9712843 2.6713220 1.9877235 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 221.5541291592 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.681045237 A.U. after 10 cycles Convg = 0.2758D-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 9.58D-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 3.29D-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 1.05D-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 0.000300040 0.000044945 0.000241347 2 6 0.000287133 0.000034932 0.000461910 3 6 -0.001390150 0.001723441 -0.000218549 4 6 0.000305223 -0.001871012 -0.001164766 5 6 0.000302539 0.000002268 0.000453312 6 6 0.000275912 0.000096099 0.000254814 7 1 0.000026967 0.000006701 0.000015493 8 1 0.000249858 -0.000047437 -0.000001861 9 1 0.000128798 0.000209229 0.000065704 10 1 0.000027295 -0.000000385 0.000031870 11 1 0.000025551 0.000009704 0.000016284 12 1 0.000023739 0.000007154 0.000033855 13 1 -0.000120550 0.000152078 -0.000000777 14 1 -0.000376335 0.000196853 0.000026308 15 1 -0.000097899 -0.000393475 -0.000129092 16 1 0.000031880 -0.000171096 -0.000085851 ------------------------------------------------------------------- Cartesian Forces: Max 0.001871012 RMS 0.000486657 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 = 0.29039 NET REACTION COORDINATE UP TO THIS POINT = 9.57981 # 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 -0.717957 0.801574 -0.916828 2 6 0 -0.896140 1.015000 0.567405 3 6 0 -0.095773 1.746185 1.312364 4 6 0 1.464674 -1.562204 0.441452 5 6 0 0.262818 -1.442171 -0.079430 6 6 0 -0.061553 -0.590103 -1.283178 7 1 0 -1.680563 0.878553 -1.409603 8 1 0 -1.725191 0.502305 1.023510 9 1 0 -0.567397 -1.952397 0.377326 10 1 0 0.849426 -0.403166 -1.838395 11 1 0 -0.731116 -1.134423 -1.939506 12 1 0 -0.090974 1.590627 -1.313541 13 1 0 -0.245863 1.852957 2.369779 14 1 0 0.750481 2.262631 0.897010 15 1 0 2.316741 -1.058082 0.022854 16 1 0 1.647527 -2.161323 1.313045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510048 0.000000 3 C 2.499740 1.315364 0.000000 4 C 3.492312 3.497326 3.760175 0.000000 5 C 2.587961 2.792717 3.497326 1.315364 0.000000 6 C 1.581721 2.587961 3.492312 2.499740 1.510048 7 H 1.084143 2.131314 3.267025 4.390469 3.306335 8 H 2.206580 1.076203 2.070188 3.843986 2.991595 9 H 3.046613 2.991595 3.843986 2.070188 1.076203 10 H 2.181140 3.293336 3.929426 2.630513 2.125464 11 H 2.189549 3.306335 4.390469 3.267025 2.131314 12 H 1.083095 2.125464 2.630513 3.929426 3.293336 13 H 3.482824 2.091312 1.073338 4.278751 4.137058 14 H 2.753363 2.092029 1.074886 3.917521 3.862228 15 H 3.681129 3.862228 3.917521 1.074886 2.092029 16 H 4.398477 4.137058 4.278751 1.073338 2.091312 6 7 8 9 10 6 C 0.000000 7 H 2.189549 0.000000 8 H 3.046613 2.462437 0.000000 9 H 2.206580 3.527964 2.789910 0.000000 10 H 1.083095 2.868364 3.954621 3.052363 0.000000 11 H 1.084143 2.287863 3.527964 2.462437 1.744440 12 H 2.181140 1.744440 3.052363 3.954621 2.266061 13 H 4.398477 4.158312 2.413527 4.307432 4.898824 14 H 3.681129 3.625757 3.040345 4.446722 3.820825 15 H 2.753363 4.667004 4.446722 3.040345 2.458897 16 H 3.482824 5.265914 4.307432 2.413527 3.695897 11 12 13 14 15 11 H 0.000000 12 H 2.868364 0.000000 13 H 5.265914 3.695897 0.000000 14 H 4.667004 2.458897 1.824714 0.000000 15 H 3.625757 3.820825 4.533117 3.774183 0.000000 16 H 4.158312 4.898824 4.562462 4.533117 1.824714 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0098743 2.6355306 1.9739002 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 221.3466951884 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.681359530 A.U. after 10 cycles Convg = 0.2660D-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 6.87D-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= 5.28D-15 9.75D-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 0.000273595 0.000040352 0.000232284 2 6 0.000272632 0.000097902 0.000440291 3 6 -0.001289265 0.001544068 -0.000219752 4 6 0.000240139 -0.001698505 -0.001073339 5 6 0.000334862 -0.000034034 0.000405560 6 6 0.000253479 0.000083000 0.000243511 7 1 0.000024181 0.000004713 0.000015667 8 1 0.000226934 -0.000025585 0.000000232 9 1 0.000130130 0.000179655 0.000054260 10 1 0.000023651 0.000000061 0.000027877 11 1 0.000022305 0.000008689 0.000016713 12 1 0.000020908 0.000005877 0.000029408 13 1 -0.000113562 0.000140158 -0.000002169 14 1 -0.000344836 0.000163016 0.000022762 15 1 -0.000102641 -0.000350475 -0.000112411 16 1 0.000027488 -0.000158891 -0.000080892 ------------------------------------------------------------------- Cartesian Forces: Max 0.001698505 RMS 0.000444210 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 = 0.29038 NET REACTION COORDINATE UP TO THIS POINT = 9.87019 # 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 -0.714519 0.802027 -0.913775 2 6 0 -0.894365 1.014743 0.570351 3 6 0 -0.110643 1.766933 1.312138 4 6 0 1.470034 -1.584348 0.429935 5 6 0 0.264360 -1.441935 -0.076354 6 6 0 -0.058382 -0.589085 -1.279977 7 1 0 -1.677014 0.879269 -1.406959 8 1 0 -1.711648 0.485566 1.028786 9 1 0 -0.569729 -1.935480 0.391462 10 1 0 0.853208 -0.402978 -1.834465 11 1 0 -0.727758 -1.133302 -1.936755 12 1 0 -0.087602 1.591685 -1.309383 13 1 0 -0.262763 1.874210 2.369214 14 1 0 0.722947 2.301594 0.894315 15 1 0 2.326626 -1.098453 -0.000725 16 1 0 1.651859 -2.185087 1.300630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510041 0.000000 3 C 2.500080 1.315393 0.000000 4 C 3.503229 3.516443 3.808925 0.000000 5 C 2.587440 2.792157 3.516443 1.315393 0.000000 6 C 1.581080 2.587440 3.503229 2.500080 1.510041 7 H 1.084248 2.130879 3.261128 4.398580 3.305667 8 H 2.206345 1.076171 2.070123 3.842690 2.973416 9 H 3.036207 2.973416 3.842690 2.070123 1.076171 10 H 2.181164 3.293491 3.941908 2.627473 2.125354 11 H 2.189100 3.305667 4.398580 3.261128 2.130879 12 H 1.083093 2.125354 2.627473 3.941908 3.293491 13 H 3.483056 2.091295 1.073340 4.327241 4.153972 14 H 2.753943 2.092042 1.074854 3.984260 3.894420 15 H 3.700547 3.894420 3.984260 1.074854 2.092042 16 H 4.407515 4.153972 4.327241 1.073340 2.091295 6 7 8 9 10 6 C 0.000000 7 H 2.189100 0.000000 8 H 3.036207 2.467601 0.000000 9 H 2.206345 3.518978 2.751658 0.000000 10 H 1.083093 2.868614 3.945403 3.054187 0.000000 11 H 1.084248 2.287403 3.518978 2.467601 1.744502 12 H 2.181164 1.744502 3.054187 3.945403 2.267050 13 H 4.407515 4.153251 2.413368 4.303425 4.909368 14 H 3.700547 3.616447 3.040279 4.458326 3.844206 15 H 2.753943 4.681668 4.458326 3.040279 2.453008 16 H 3.483056 5.272828 4.303425 2.413368 3.693586 11 12 13 14 15 11 H 0.000000 12 H 2.868614 0.000000 13 H 5.272828 3.693586 0.000000 14 H 4.681668 2.453008 1.824722 0.000000 15 H 3.616447 3.844206 4.599813 3.864350 0.000000 16 H 4.153251 4.909368 4.613626 4.599813 1.824722 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0506782 2.5996259 1.9596738 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 221.1336936475 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.681642803 A.U. after 10 cycles Convg = 0.2549D-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= 4.71D-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= 4.20D-05 9.75D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-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= 5.22D-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 0.000248316 0.000036462 0.000222154 2 6 0.000254795 0.000151376 0.000417557 3 6 -0.001186139 0.001370272 -0.000219396 4 6 0.000180895 -0.001528054 -0.000982362 5 6 0.000357848 -0.000067112 0.000360041 6 6 0.000232119 0.000070801 0.000231194 7 1 0.000021696 0.000003114 0.000015469 8 1 0.000203583 -0.000007464 0.000002327 9 1 0.000128458 0.000151813 0.000044255 10 1 0.000020408 0.000000534 0.000024386 11 1 0.000019471 0.000007832 0.000016711 12 1 0.000018457 0.000004672 0.000025475 13 1 -0.000106228 0.000127852 -0.000003728 14 1 -0.000312438 0.000132720 0.000018984 15 1 -0.000104252 -0.000308666 -0.000097208 16 1 0.000023010 -0.000146153 -0.000075858 ------------------------------------------------------------------- Cartesian Forces: Max 0.001528054 RMS 0.000402788 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 = 0.29039 NET REACTION COORDINATE UP TO THIS POINT = 10.16058 # 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 -0.711054 0.802468 -0.910533 2 6 0 -0.892654 1.015082 0.573395 3 6 0 -0.125722 1.787685 1.311806 4 6 0 1.475240 -1.606601 0.418282 5 6 0 0.266315 -1.442112 -0.073445 6 6 0 -0.055165 -0.588118 -1.276596 7 1 0 -1.673448 0.879827 -1.404126 8 1 0 -1.698339 0.470524 1.034254 9 1 0 -0.570937 -1.919742 0.405032 10 1 0 0.856883 -0.402744 -1.830576 11 1 0 -0.724468 -1.132158 -1.933769 12 1 0 -0.084274 1.592655 -1.305300 13 1 0 -0.280112 1.896019 2.368447 14 1 0 0.695313 2.339446 0.891443 15 1 0 2.335600 -1.138216 -0.024029 16 1 0 1.656265 -2.209401 1.287722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510042 0.000000 3 C 2.500412 1.315428 0.000000 4 C 3.514149 3.536129 3.857802 0.000000 5 C 2.587298 2.792744 3.536129 1.315428 0.000000 6 C 1.580482 2.587298 3.514149 2.500412 1.510042 7 H 1.084353 2.130382 3.255142 4.406556 3.305268 8 H 2.206154 1.076133 2.070042 3.842586 2.957201 9 H 3.026677 2.957201 3.842586 2.070042 1.076133 10 H 2.181156 3.293963 3.954498 2.624690 2.125221 11 H 2.188600 3.305268 4.406556 3.255142 2.130382 12 H 1.083092 2.125221 2.624690 3.954498 3.293963 13 H 3.483286 2.091284 1.073342 4.376386 4.171876 14 H 2.754504 2.092065 1.074823 4.050118 3.926224 15 H 3.719442 3.926224 4.050118 1.074823 2.092065 16 H 4.416773 4.171876 4.376386 1.073342 2.091284 6 7 8 9 10 6 C 0.000000 7 H 2.188600 0.000000 8 H 3.026677 2.472620 0.000000 9 H 2.206154 3.510865 2.716675 0.000000 10 H 1.083092 2.868697 3.936878 3.055798 0.000000 11 H 1.084353 2.286738 3.510865 2.472620 1.744524 12 H 2.181156 1.744524 3.055798 3.936878 2.267886 13 H 4.416773 4.148053 2.413188 4.301117 4.920251 14 H 3.719442 3.607098 3.040203 4.469974 3.867182 15 H 2.754504 4.695704 4.469974 3.040203 2.447680 16 H 3.483286 5.279808 4.301117 2.413188 3.691450 11 12 13 14 15 11 H 0.000000 12 H 2.868697 0.000000 13 H 5.279808 3.691450 0.000000 14 H 4.695704 2.447680 1.824726 0.000000 15 H 3.607098 3.867182 4.666099 3.952564 0.000000 16 H 4.148053 4.920251 4.666048 4.666099 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): 5.0937105 2.5636639 1.9450849 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 220.9149872195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.681896137 A.U. after 10 cycles Convg = 0.2435D-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= 4.66D-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 6.67D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-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 9.79D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224095 0.000033208 0.000210205 2 6 0.000235988 0.000193018 0.000394083 3 6 -0.001081642 0.001201858 -0.000217962 4 6 0.000126689 -0.001359991 -0.000892353 5 6 0.000371415 -0.000094110 0.000318498 6 6 0.000211568 0.000059767 0.000217197 7 1 0.000019436 0.000001870 0.000014956 8 1 0.000181388 0.000007156 0.000004036 9 1 0.000124912 0.000126893 0.000035556 10 1 0.000017530 0.000000953 0.000021300 11 1 0.000016982 0.000007073 0.000016325 12 1 0.000016283 0.000003598 0.000021996 13 1 -0.000098374 0.000115058 -0.000005364 14 1 -0.000280786 0.000105615 0.000015398 15 1 -0.000103986 -0.000269229 -0.000083277 16 1 0.000018501 -0.000132735 -0.000070594 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359991 RMS 0.000362468 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 = 0.29037 NET REACTION COORDINATE UP TO THIS POINT = 10.45095 # 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 -0.707555 0.802901 -0.907104 2 6 0 -0.891017 1.015981 0.576539 3 6 0 -0.140983 1.808417 1.311353 4 6 0 1.480287 -1.628928 0.406494 5 6 0 0.268649 -1.442691 -0.070691 6 6 0 -0.051896 -0.587198 -1.273038 7 1 0 -1.669848 0.880248 -1.401126 8 1 0 -1.685284 0.457062 1.039924 9 1 0 -0.571120 -1.905138 0.418090 10 1 0 0.860476 -0.402458 -1.826701 11 1 0 -0.721224 -1.130982 -1.930569 12 1 0 -0.080965 1.593542 -1.301266 13 1 0 -0.297871 1.918314 2.367467 14 1 0 0.667631 2.376223 0.888362 15 1 0 2.343717 -1.177339 -0.047090 16 1 0 1.660716 -2.234194 1.274346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510052 0.000000 3 C 2.500723 1.315468 0.000000 4 C 3.525051 3.556339 3.906741 0.000000 5 C 2.587517 2.794423 3.556339 1.315468 0.000000 6 C 1.579928 2.587517 3.525051 2.500723 1.510052 7 H 1.084457 2.129826 3.249071 4.414386 3.305128 8 H 2.206009 1.076093 2.069951 3.843622 2.942853 9 H 3.017984 2.942853 3.843622 2.069951 1.076093 10 H 2.181117 3.294732 3.967148 2.622127 2.125067 11 H 2.188052 3.305128 4.414386 3.249071 2.129826 12 H 1.083094 2.125067 2.622127 3.967148 3.294732 13 H 3.483505 2.091280 1.073345 4.426081 4.190694 14 H 2.755028 2.092098 1.074794 4.115075 3.957660 15 H 3.737811 3.957660 4.115075 1.074794 2.092098 16 H 4.426215 4.190694 4.426081 1.073345 2.091280 6 7 8 9 10 6 C 0.000000 7 H 2.188052 0.000000 8 H 3.017984 2.477509 0.000000 9 H 2.206009 3.503588 2.684778 0.000000 10 H 1.083094 2.868620 3.929021 3.057220 0.000000 11 H 1.084457 2.285878 3.503588 2.477509 1.744508 12 H 2.181117 1.744508 3.057220 3.929021 2.268570 13 H 4.426215 4.142728 2.412994 4.300410 4.931409 14 H 3.737811 3.597708 3.040124 4.481708 3.889707 15 H 2.755028 4.709116 4.481708 3.040124 2.442838 16 H 3.483505 5.286828 4.300410 2.412994 3.689462 11 12 13 14 15 11 H 0.000000 12 H 2.868620 0.000000 13 H 5.286828 3.689462 0.000000 14 H 4.709116 2.442838 1.824726 0.000000 15 H 3.597708 3.889707 4.731928 4.038828 0.000000 16 H 4.142728 4.931409 4.719566 4.731928 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): 5.1389659 2.5277532 1.9302001 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 220.6912472704 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.682120675 A.U. after 10 cycles Convg = 0.2326D-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= 5.14D-15 9.63D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200767 0.000030464 0.000196094 2 6 0.000217830 0.000222444 0.000370248 3 6 -0.000976825 0.001039035 -0.000215740 4 6 0.000076927 -0.001195082 -0.000803857 5 6 0.000376419 -0.000113789 0.000281737 6 6 0.000191559 0.000049987 0.000201234 7 1 0.000017330 0.000000927 0.000014186 8 1 0.000161314 0.000018795 0.000005115 9 1 0.000120460 0.000105412 0.000027916 10 1 0.000014961 0.000001272 0.000018522 11 1 0.000014765 0.000006366 0.000015617 12 1 0.000014298 0.000002680 0.000018892 13 1 -0.000089981 0.000101854 -0.000006945 14 1 -0.000251003 0.000081204 0.000012331 15 1 -0.000102877 -0.000232846 -0.000070340 16 1 0.000014057 -0.000118723 -0.000065010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001195082 RMS 0.000323379 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 = 0.29032 NET REACTION COORDINATE UP TO THIS POINT = 10.74127 # 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 -0.704016 0.803329 -0.903495 2 6 0 -0.889447 1.017384 0.579778 3 6 0 -0.156406 1.829101 1.310767 4 6 0 1.485169 -1.651292 0.394575 5 6 0 0.271325 -1.443633 -0.068069 6 6 0 -0.048570 -0.586319 -1.269311 7 1 0 -1.666201 0.880550 -1.397974 8 1 0 -1.672456 0.445017 1.045804 9 1 0 -0.570376 -1.891563 0.430715 10 1 0 0.864009 -0.402123 -1.822821 11 1 0 -0.718007 -1.129769 -1.927177 12 1 0 -0.077658 1.594358 -1.297260 13 1 0 -0.315992 1.940998 2.366269 14 1 0 0.639916 2.411987 0.885042 15 1 0 2.351027 -1.215834 -0.069958 16 1 0 1.665171 -2.259376 1.260548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510068 0.000000 3 C 2.501008 1.315514 0.000000 4 C 3.535914 3.577000 3.955668 0.000000 5 C 2.588063 2.797088 3.577000 1.315514 0.000000 6 C 1.579415 2.588063 3.535914 2.501008 1.510068 7 H 1.084560 2.129219 3.242916 4.422057 3.305220 8 H 2.205909 1.076052 2.069855 3.845673 2.930188 9 H 3.010053 2.930188 3.845673 2.069855 1.076052 10 H 2.181050 3.295768 3.979821 2.619754 2.124893 11 H 2.187462 3.305220 4.422057 3.242916 2.129219 12 H 1.083098 2.124893 2.619754 3.979821 3.295768 13 H 3.483707 2.091283 1.073347 4.476193 4.210306 14 H 2.755504 2.092141 1.074768 4.179145 3.988745 15 H 3.755675 3.988745 4.179145 1.074768 2.092141 16 H 4.435797 4.210306 4.476193 1.073347 2.091283 6 7 8 9 10 6 C 0.000000 7 H 2.187462 0.000000 8 H 3.010053 2.482293 0.000000 9 H 2.205909 3.497076 2.655659 0.000000 10 H 1.083098 2.868398 3.921774 3.058482 0.000000 11 H 1.084560 2.284843 3.497076 2.482293 1.744458 12 H 2.181050 1.744458 3.058482 3.921774 2.269116 13 H 4.435797 4.137286 2.412795 4.301117 4.942782 14 H 3.755675 3.588264 3.040046 4.493525 3.911772 15 H 2.755504 4.721924 4.493525 3.040046 2.438416 16 H 3.483707 5.293855 4.301117 2.412795 3.687602 11 12 13 14 15 11 H 0.000000 12 H 2.868398 0.000000 13 H 5.293855 3.687602 0.000000 14 H 4.721924 2.438416 1.824726 0.000000 15 H 3.588264 3.911772 4.797268 4.123229 0.000000 16 H 4.137286 4.942782 4.773967 4.797268 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): 5.1864328 2.4920253 1.9150963 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 220.4636267747 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.682317578 A.U. after 10 cycles Convg = 0.2229D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 4.56D-01 1.29D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-03 1.53D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-05 9.83D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-07 6.55D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-10 3.34D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-15 9.73D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178156 0.000028081 0.000179828 2 6 0.000201161 0.000240746 0.000346395 3 6 -0.000872669 0.000882133 -0.000212880 4 6 0.000031178 -0.001034162 -0.000717333 5 6 0.000374271 -0.000126275 0.000249779 6 6 0.000171868 0.000041412 0.000183338 7 1 0.000015328 0.000000229 0.000013213 8 1 0.000143745 0.000028103 0.000005457 9 1 0.000115805 0.000087339 0.000021051 10 1 0.000012641 0.000001476 0.000015971 11 1 0.000012756 0.000005682 0.000014648 12 1 0.000012435 0.000001913 0.000016086 13 1 -0.000081137 0.000088424 -0.000008334 14 1 -0.000223664 0.000058957 0.000009977 15 1 -0.000101654 -0.000199724 -0.000058119 16 1 0.000009780 -0.000104335 -0.000059077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034162 RMS 0.000285678 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 = 0.29040 NET REACTION COORDINATE UP TO THIS POINT = 11.03166 # 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 -0.700430 0.803758 -0.899718 2 6 0 -0.887926 1.019227 0.583112 3 6 0 -0.171982 1.849719 1.310037 4 6 0 1.489875 -1.673674 0.382526 5 6 0 0.274310 -1.444892 -0.065551 6 6 0 -0.045180 -0.585474 -1.265425 7 1 0 -1.662501 0.880750 -1.394678 8 1 0 -1.659791 0.434203 1.051906 9 1 0 -0.568797 -1.878872 0.443004 10 1 0 0.867504 -0.401742 -1.818925 11 1 0 -0.714801 -1.128520 -1.923606 12 1 0 -0.074340 1.595113 -1.293266 13 1 0 -0.334435 1.963979 2.364851 14 1 0 0.612141 2.446836 0.881456 15 1 0 2.357579 -1.253762 -0.092703 16 1 0 1.669591 -2.284866 1.246370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510089 0.000000 3 C 2.501262 1.315566 0.000000 4 C 3.546724 3.598039 4.004540 0.000000 5 C 2.588895 2.800614 3.598039 1.315566 0.000000 6 C 1.578943 2.588895 3.546724 2.501262 1.510089 7 H 1.084663 2.128567 3.236670 4.429561 3.305514 8 H 2.205852 1.076009 2.069757 3.848585 2.918981 9 H 3.002788 2.918981 3.848585 2.069757 1.076009 10 H 2.180960 3.297040 3.992495 2.617545 2.124703 11 H 2.186835 3.305514 4.429561 3.236670 2.128567 12 H 1.083103 2.124703 2.617545 3.992495 3.297040 13 H 3.483889 2.091292 1.073349 4.526614 4.230582 14 H 2.755927 2.092194 1.074746 4.242399 4.019515 15 H 3.773073 4.019515 4.242399 1.074746 2.092194 16 H 4.445479 4.230582 4.526614 1.073349 2.091292 6 7 8 9 10 6 C 0.000000 7 H 2.186835 0.000000 8 H 3.002788 2.487004 0.000000 9 H 2.205852 3.491243 2.628943 0.000000 10 H 1.083103 2.868047 3.915060 3.059607 0.000000 11 H 1.084663 2.283651 3.491243 2.487004 1.744378 12 H 2.180960 1.744378 3.059607 3.915060 2.269541 13 H 4.445479 4.131732 2.412594 4.303014 4.954319 14 H 3.773073 3.578744 3.039970 4.505398 3.933404 15 H 2.755927 4.734165 4.505398 3.039970 2.434359 16 H 3.483889 5.300858 4.303014 2.412594 3.685855 11 12 13 14 15 11 H 0.000000 12 H 2.868047 0.000000 13 H 5.300858 3.685855 0.000000 14 H 4.734165 2.434359 1.824724 0.000000 15 H 3.578744 3.933404 4.862136 4.205944 0.000000 16 H 4.131732 4.954319 4.829058 4.862136 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): 5.2361297 2.4565915 1.8998413 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 220.2333147276 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.682488081 A.U. after 10 cycles Convg = 0.2147D-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= 4.51D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-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= 1.65D-12 1.96D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-15 9.82D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156096 0.000025929 0.000161635 2 6 0.000186292 0.000249962 0.000322941 3 6 -0.000769974 0.000731217 -0.000209590 4 6 -0.000011076 -0.000877765 -0.000633144 5 6 0.000366745 -0.000132627 0.000222227 6 6 0.000152338 0.000033897 0.000163732 7 1 0.000013393 -0.000000277 0.000012078 8 1 0.000128697 0.000035768 0.000005052 9 1 0.000111460 0.000072313 0.000014673 10 1 0.000010510 0.000001572 0.000013588 11 1 0.000010900 0.000005010 0.000013469 12 1 0.000010650 0.000001275 0.000013510 13 1 -0.000071981 0.000074962 -0.000009438 14 1 -0.000198960 0.000038315 0.000008424 15 1 -0.000100831 -0.000169733 -0.000046343 16 1 0.000005740 -0.000089818 -0.000052815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877765 RMS 0.000249551 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 = 0.29035 NET REACTION COORDINATE UP TO THIS POINT = 11.32202 # 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 -0.696794 0.804189 -0.895787 2 6 0 -0.886432 1.021450 0.586537 3 6 0 -0.187694 1.870240 1.309157 4 6 0 1.494391 -1.696040 0.370356 5 6 0 0.277570 -1.446416 -0.063113 6 6 0 -0.041725 -0.584658 -1.261392 7 1 0 -1.658747 0.880862 -1.391247 8 1 0 -1.647222 0.424454 1.058235 9 1 0 -0.566460 -1.866928 0.455043 10 1 0 0.870974 -0.401321 -1.815011 11 1 0 -0.711599 -1.127238 -1.919867 12 1 0 -0.071005 1.595821 -1.289276 13 1 0 -0.353148 1.987155 2.363215 14 1 0 0.584288 2.480836 0.877583 15 1 0 2.363404 -1.291164 -0.115372 16 1 0 1.673933 -2.310571 1.231865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510116 0.000000 3 C 2.501484 1.315621 0.000000 4 C 3.557465 3.619365 4.053284 0.000000 5 C 2.589972 2.804872 3.619365 1.315621 0.000000 6 C 1.578506 2.589972 3.557465 2.501484 1.510116 7 H 1.084764 2.127879 3.230332 4.436884 3.305977 8 H 2.205836 1.075967 2.069657 3.852194 2.909021 9 H 2.996097 2.909021 3.852194 2.069657 1.075967 10 H 2.180854 3.298512 4.005145 2.615487 2.124499 11 H 2.186177 3.305977 4.436884 3.230332 2.127879 12 H 1.083109 2.124499 2.615487 4.005145 3.298512 13 H 3.484048 2.091306 1.073351 4.577206 4.251386 14 H 2.756294 2.092256 1.074728 4.304865 4.049974 15 H 3.790035 4.049974 4.304865 1.074728 2.092256 16 H 4.455220 4.251386 4.577206 1.073351 2.091306 6 7 8 9 10 6 C 0.000000 7 H 2.186177 0.000000 8 H 2.996097 2.491667 0.000000 9 H 2.205836 3.486004 2.604289 0.000000 10 H 1.083109 2.867586 3.908805 3.060615 0.000000 11 H 1.084764 2.282321 3.486004 2.491667 1.744273 12 H 2.180854 1.744273 3.060615 3.908805 2.269867 13 H 4.455220 4.126071 2.412392 4.305878 4.965970 14 H 3.790035 3.569134 3.039898 4.517280 3.954628 15 H 2.756294 4.745866 4.517280 3.039898 2.430626 16 H 3.484048 5.307798 4.305878 2.412392 3.684214 11 12 13 14 15 11 H 0.000000 12 H 2.867586 0.000000 13 H 5.307798 3.684214 0.000000 14 H 4.745866 2.430626 1.824721 0.000000 15 H 3.569134 3.954628 4.926502 4.287097 0.000000 16 H 4.126071 4.965970 4.884615 4.926502 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): 5.2880480 2.4215764 1.8845064 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 220.0016586610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.682633219 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 1.27D-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 6.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.61D-10 3.32D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.91D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-15 9.73D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134460 0.000023893 0.000141856 2 6 0.000172794 0.000251807 0.000299700 3 6 -0.000669035 0.000586741 -0.000205484 4 6 -0.000049620 -0.000726515 -0.000551191 5 6 0.000354776 -0.000134023 0.000198132 6 6 0.000132865 0.000027275 0.000142747 7 1 0.000011507 -0.000000630 0.000010811 8 1 0.000115696 0.000042133 0.000004004 9 1 0.000107384 0.000059757 0.000008643 10 1 0.000008527 0.000001581 0.000011337 11 1 0.000009162 0.000004343 0.000012120 12 1 0.000008924 0.000000740 0.000011116 13 1 -0.000062643 0.000061669 -0.000010200 14 1 -0.000176505 0.000019098 0.000007612 15 1 -0.000100300 -0.000142469 -0.000034919 16 1 0.000002007 -0.000075399 -0.000046283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726515 RMS 0.000215154 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 = 0.29040 NET REACTION COORDINATE UP TO THIS POINT = 11.61242 # 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 -0.693103 0.804628 -0.891711 2 6 0 -0.884944 1.024000 0.590050 3 6 0 -0.203541 1.890650 1.308118 4 6 0 1.498707 -1.718379 0.358065 5 6 0 0.281084 -1.448159 -0.060730 6 6 0 -0.038202 -0.583864 -1.257223 7 1 0 -1.654937 0.880895 -1.387684 8 1 0 -1.634677 0.415621 1.064798 9 1 0 -0.563425 -1.855599 0.466913 10 1 0 0.874431 -0.400864 -1.811076 11 1 0 -0.708392 -1.125926 -1.915967 12 1 0 -0.067649 1.596491 -1.285285 13 1 0 -0.372102 2.010454 2.361361 14 1 0 0.556313 2.514070 0.873406 15 1 0 2.368531 -1.328112 -0.138024 16 1 0 1.678165 -2.336431 1.217071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510147 0.000000 3 C 2.501673 1.315680 0.000000 4 C 3.568127 3.640913 4.101869 0.000000 5 C 2.591258 2.809752 3.640913 1.315680 0.000000 6 C 1.578102 2.591258 3.568127 2.501673 1.510147 7 H 1.084864 2.127158 3.223896 4.444022 3.306581 8 H 2.205859 1.075923 2.069557 3.856361 2.900108 9 H 2.989897 2.900108 3.856361 2.069557 1.075923 10 H 2.180735 3.300158 4.017764 2.613567 2.124287 11 H 2.185491 3.306581 4.444022 3.223896 2.127158 12 H 1.083116 2.124287 2.613567 4.017764 3.300158 13 H 3.484184 2.091325 1.073352 4.627885 4.272608 14 H 2.756606 2.092324 1.074712 4.366612 4.080149 15 H 3.806603 4.080149 4.366612 1.074712 2.092324 16 H 4.464989 4.272608 4.627885 1.073352 2.091325 6 7 8 9 10 6 C 0.000000 7 H 2.185491 0.000000 8 H 2.989897 2.496309 0.000000 9 H 2.205859 3.481283 2.581372 0.000000 10 H 1.083116 2.867031 3.902937 3.061522 0.000000 11 H 1.084864 2.280869 3.481283 2.496309 1.744146 12 H 2.180735 1.744146 3.061522 3.902937 2.270110 13 H 4.464989 4.120304 2.412191 4.309513 4.977703 14 H 3.806603 3.559412 3.039829 4.529134 3.975485 15 H 2.756606 4.757064 4.529134 3.039829 2.427185 16 H 3.484184 5.314650 4.309513 2.412191 3.682673 11 12 13 14 15 11 H 0.000000 12 H 2.867031 0.000000 13 H 5.314650 3.682673 0.000000 14 H 4.757064 2.427185 1.824718 0.000000 15 H 3.559412 3.975485 4.990392 4.366862 0.000000 16 H 4.120304 4.977703 4.940486 4.990392 1.824718 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): 5.3422242 2.3870580 1.8691406 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 219.7696329203 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.682754081 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= 4.40D-01 1.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-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= 1.75D-07 6.35D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-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= 5.01D-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 0.000113139 0.000021904 0.000120818 2 6 0.000160443 0.000248270 0.000276932 3 6 -0.000570168 0.000448484 -0.000200683 4 6 -0.000084847 -0.000580471 -0.000471549 5 6 0.000339720 -0.000131823 0.000176875 6 6 0.000113391 0.000021370 0.000120677 7 1 0.000009659 -0.000000864 0.000009434 8 1 0.000104444 0.000047646 0.000002379 9 1 0.000103721 0.000049179 0.000002783 10 1 0.000006656 0.000001521 0.000009193 11 1 0.000007514 0.000003683 0.000010631 12 1 0.000007242 0.000000280 0.000008866 13 1 -0.000053241 0.000048664 -0.000010619 14 1 -0.000156081 0.000000950 0.000007504 15 1 -0.000100184 -0.000117559 -0.000023692 16 1 -0.000001407 -0.000061233 -0.000039549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580471 RMS 0.000182766 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 = 0.29035 NET REACTION COORDINATE UP TO THIS POINT = 11.90277 # 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 -0.689357 0.805074 -0.887503 2 6 0 -0.883441 1.026833 0.593647 3 6 0 -0.219511 1.910923 1.306918 4 6 0 1.502812 -1.740667 0.345660 5 6 0 0.284829 -1.450081 -0.058384 6 6 0 -0.034611 -0.583089 -1.252928 7 1 0 -1.651073 0.880859 -1.383993 8 1 0 -1.622098 0.407586 1.071598 9 1 0 -0.559739 -1.844779 0.478677 10 1 0 0.877882 -0.400378 -1.807122 11 1 0 -0.705176 -1.124589 -1.911914 12 1 0 -0.064271 1.597133 -1.281290 13 1 0 -0.391259 2.033800 2.359293 14 1 0 0.528194 2.546586 0.868912 15 1 0 2.372978 -1.364642 -0.160694 16 1 0 1.682258 -2.362378 1.202027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510183 0.000000 3 C 2.501828 1.315741 0.000000 4 C 3.578700 3.662616 4.150244 0.000000 5 C 2.592721 2.815156 3.662616 1.315741 0.000000 6 C 1.577727 2.592721 3.578700 2.501828 1.510183 7 H 1.084962 2.126412 3.217360 4.450965 3.307300 8 H 2.205919 1.075879 2.069456 3.860963 2.892085 9 H 2.984120 2.892085 3.860963 2.069456 1.075879 10 H 2.180608 3.301951 4.030339 2.611778 2.124070 11 H 2.184782 3.307300 4.450965 3.217360 2.126412 12 H 1.083124 2.124070 2.611778 4.030339 3.301951 13 H 3.484295 2.091347 1.073354 4.678550 4.294146 14 H 2.756861 2.092399 1.074699 4.427664 4.110042 15 H 3.822802 4.110042 4.427664 1.074699 2.092399 16 H 4.474756 4.294146 4.678550 1.073354 2.091347 6 7 8 9 10 6 C 0.000000 7 H 2.184782 0.000000 8 H 2.984120 2.500950 0.000000 9 H 2.205919 3.477017 2.559943 0.000000 10 H 1.083124 2.866395 3.897400 3.062340 0.000000 11 H 1.084962 2.279309 3.477017 2.500950 1.744000 12 H 2.180608 1.744000 3.062340 3.897400 2.270287 13 H 4.474756 4.114437 2.411990 4.313754 4.989484 14 H 3.822802 3.549567 3.039762 4.540921 3.996002 15 H 2.756861 4.767779 4.540921 3.039762 2.424013 16 H 3.484295 5.321389 4.313754 2.411990 3.681228 11 12 13 14 15 11 H 0.000000 12 H 2.866395 0.000000 13 H 5.321389 3.681228 0.000000 14 H 4.767779 2.424013 1.824713 0.000000 15 H 3.549567 3.996002 5.053786 4.445337 0.000000 16 H 4.114437 4.989484 4.996511 5.053786 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): 5.3986713 2.3531167 1.8537922 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 219.5381883779 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.682851592 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= 5.28D-03 1.49D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-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= 5.47D-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= 4.97D-15 9.87D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092050 0.000019900 0.000098800 2 6 0.000148680 0.000240486 0.000254362 3 6 -0.000473283 0.000316589 -0.000194816 4 6 -0.000116523 -0.000439795 -0.000393930 5 6 0.000321985 -0.000126947 0.000157638 6 6 0.000093869 0.000016041 0.000097785 7 1 0.000007842 -0.000001000 0.000007961 8 1 0.000094446 0.000052429 0.000000290 9 1 0.000100258 0.000040107 -0.000002954 10 1 0.000004874 0.000001413 0.000007142 11 1 0.000005941 0.000003031 0.000009022 12 1 0.000005600 -0.000000126 0.000006737 13 1 -0.000043851 0.000036051 -0.000010704 14 1 -0.000137202 -0.000016159 0.000007996 15 1 -0.000100208 -0.000094593 -0.000012652 16 1 -0.000004478 -0.000047426 -0.000032678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473283 RMS 0.000152726 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 = 0.29028 NET REACTION COORDINATE UP TO THIS POINT = 12.19305 # 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 -0.685553 0.805531 -0.883172 2 6 0 -0.881908 1.029911 0.597326 3 6 0 -0.235601 1.931044 1.305554 4 6 0 1.506695 -1.762893 0.333148 5 6 0 0.288789 -1.452149 -0.056061 6 6 0 -0.030951 -0.582326 -1.248516 7 1 0 -1.647156 0.880760 -1.380175 8 1 0 -1.609431 0.400253 1.078638 9 1 0 -0.555437 -1.834377 0.490386 10 1 0 0.881335 -0.399864 -1.803150 11 1 0 -0.701946 -1.123231 -1.907712 12 1 0 -0.060869 1.597755 -1.277290 13 1 0 -0.410594 2.057139 2.357013 14 1 0 0.499900 2.578429 0.864092 15 1 0 2.376757 -1.400798 -0.183414 16 1 0 1.686189 -2.388364 1.186763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510224 0.000000 3 C 2.501950 1.315804 0.000000 4 C 3.589176 3.684423 4.198374 0.000000 5 C 2.594335 2.821005 3.684423 1.315804 0.000000 6 C 1.577380 2.594335 3.589176 2.501950 1.510224 7 H 1.085059 2.125643 3.210720 4.457707 3.308115 8 H 2.206014 1.075834 2.069353 3.865902 2.884817 9 H 2.978709 2.884817 3.865901 2.069353 1.075834 10 H 2.180476 3.303872 4.042861 2.610114 2.123850 11 H 2.184050 3.308115 4.457707 3.210720 2.125643 12 H 1.083133 2.123850 2.610114 4.042860 3.303872 13 H 3.484383 2.091371 1.073355 4.729130 4.315920 14 H 2.757063 2.092478 1.074689 4.488052 4.139662 15 H 3.838657 4.139662 4.488052 1.074689 2.092478 16 H 4.484501 4.315920 4.729130 1.073355 2.091371 6 7 8 9 10 6 C 0.000000 7 H 2.184050 0.000000 8 H 2.978709 2.505608 0.000000 9 H 2.206014 3.473157 2.539786 0.000000 10 H 1.083133 2.865689 3.892147 3.063079 0.000000 11 H 1.085059 2.277652 3.473157 2.505608 1.743839 12 H 2.180476 1.743839 3.063079 3.892146 2.270409 13 H 4.484501 4.108470 2.411789 4.318469 5.001291 14 H 3.838657 3.539585 3.039697 4.552609 4.016205 15 H 2.757063 4.778035 4.552609 3.039697 2.421095 16 H 3.484383 5.327995 4.318469 2.411789 3.679878 11 12 13 14 15 11 H 0.000000 12 H 2.865689 0.000000 13 H 5.327995 3.679878 0.000000 14 H 4.778035 2.421095 1.824707 0.000000 15 H 3.539585 4.016205 5.116681 4.522622 0.000000 16 H 4.108470 5.001290 5.052571 5.116681 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): 5.4574233 2.3198054 1.8384964 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 219.3080064042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.682926654 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= 4.29D-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= 3.82D-05 9.81D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-07 6.19D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-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= 4.93D-15 9.82D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071120 0.000017852 0.000076015 2 6 0.000137227 0.000229574 0.000232031 3 6 -0.000378362 0.000190784 -0.000187880 4 6 -0.000144834 -0.000304330 -0.000318217 5 6 0.000302216 -0.000120226 0.000139949 6 6 0.000074272 0.000011166 0.000074255 7 1 0.000006052 -0.000001055 0.000006404 8 1 0.000085429 0.000056681 -0.000002206 9 1 0.000096973 0.000032209 -0.000008648 10 1 0.000003163 0.000001268 0.000005173 11 1 0.000004428 0.000002388 0.000007311 12 1 0.000003994 -0.000000494 0.000004710 13 1 -0.000034528 0.000023876 -0.000010479 14 1 -0.000119609 -0.000032389 0.000009032 15 1 -0.000100328 -0.000073269 -0.000001729 16 1 -0.000007214 -0.000034034 -0.000025723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378362 RMS 0.000125719 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 = 0.29026 NET REACTION COORDINATE UP TO THIS POINT = 12.48332 # 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 -0.681688 0.805999 -0.878724 2 6 0 -0.880330 1.033207 0.601085 3 6 0 -0.251811 1.951006 1.304021 4 6 0 1.510351 -1.785050 0.320528 5 6 0 0.292953 -1.454335 -0.053745 6 6 0 -0.027221 -0.581574 -1.243994 7 1 0 -1.643187 0.880603 -1.376231 8 1 0 -1.596627 0.393541 1.085923 9 1 0 -0.550544 -1.824317 0.502086 10 1 0 0.884794 -0.399327 -1.799162 11 1 0 -0.698701 -1.121854 -1.903365 12 1 0 -0.057442 1.598361 -1.273284 13 1 0 -0.430088 2.080430 2.354525 14 1 0 0.471400 2.609645 0.858937 15 1 0 2.379878 -1.436624 -0.206218 16 1 0 1.689939 -2.414355 1.171301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510270 0.000000 3 C 2.502041 1.315869 0.000000 4 C 3.599553 3.706298 4.246244 0.000000 5 C 2.596079 2.827235 3.706298 1.315869 0.000000 6 C 1.577058 2.596079 3.599553 2.502041 1.510270 7 H 1.085153 2.124856 3.203973 4.464247 3.309009 8 H 2.206144 1.075789 2.069249 3.871099 2.878194 9 H 2.973617 2.878194 3.871098 2.069249 1.075789 10 H 2.180341 3.305904 4.055328 2.608570 2.123629 11 H 2.183299 3.309009 4.464247 3.203973 2.124856 12 H 1.083143 2.123629 2.608570 4.055327 3.305904 13 H 3.484448 2.091399 1.073355 4.779580 4.337870 14 H 2.757211 2.092563 1.074681 4.547818 4.169024 15 H 3.854195 4.169024 4.547818 1.074681 2.092563 16 H 4.494208 4.337870 4.779580 1.073355 2.091399 6 7 8 9 10 6 C 0.000000 7 H 2.183299 0.000000 8 H 2.973617 2.510298 0.000000 9 H 2.206144 3.469659 2.520724 0.000000 10 H 1.083143 2.864922 3.887134 3.063745 0.000000 11 H 1.085153 2.275908 3.469659 2.510298 1.743663 12 H 2.180341 1.743663 3.063745 3.887133 2.270487 13 H 4.494208 4.102406 2.411588 4.323550 5.013106 14 H 3.854195 3.529453 3.039634 4.564178 4.036124 15 H 2.757211 4.787852 4.564179 3.039634 2.418415 16 H 3.484448 5.334454 4.323551 2.411588 3.678621 11 12 13 14 15 11 H 0.000000 12 H 2.864923 0.000000 13 H 5.334454 3.678621 0.000000 14 H 4.787852 2.418415 1.824701 0.000000 15 H 3.529453 4.036123 5.179092 4.598819 0.000000 16 H 4.102406 5.013105 5.108584 5.179091 1.824701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5185380 2.2871538 1.8232766 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 219.0795542073 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.682980110 A.U. after 10 cycles Convg = 0.1902D-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= 1.68D+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= 4.23D-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 9.79D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 6.09D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-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= 4.89D-15 9.72D-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 0.000050284 0.000015741 0.000052610 2 6 0.000125868 0.000216384 0.000209970 3 6 -0.000285303 0.000070696 -0.000179894 4 6 -0.000169989 -0.000173785 -0.000244256 5 6 0.000280897 -0.000112298 0.000123449 6 6 0.000054570 0.000006646 0.000050216 7 1 0.000004285 -0.000001043 0.000004771 8 1 0.000077182 0.000060555 -0.000005064 9 1 0.000093847 0.000025227 -0.000014365 10 1 0.000001505 0.000001097 0.000003277 11 1 0.000002963 0.000001757 0.000005509 12 1 0.000002419 -0.000000838 0.000002767 13 1 -0.000025303 0.000012155 -0.000009973 14 1 -0.000103083 -0.000047882 0.000010570 15 1 -0.000100514 -0.000053334 0.000009135 16 1 -0.000009628 -0.000021077 -0.000018721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285303 RMS 0.000103013 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 = 0.29031 NET REACTION COORDINATE UP TO THIS POINT = 12.77363 # 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 -0.677761 0.806481 -0.874165 2 6 0 -0.878693 1.036696 0.604922 3 6 0 -0.268143 1.970800 1.302320 4 6 0 1.513773 -1.807136 0.307801 5 6 0 0.297312 -1.456616 -0.051425 6 6 0 -0.023420 -0.580829 -1.239365 7 1 0 -1.639163 0.880395 -1.372163 8 1 0 -1.583643 0.387388 1.093456 9 1 0 -0.545076 -1.814530 0.513818 10 1 0 0.888264 -0.398770 -1.795160 11 1 0 -0.695438 -1.120461 -1.898871 12 1 0 -0.053985 1.598956 -1.269269 13 1 0 -0.449731 2.103642 2.351830 14 1 0 0.442662 2.640270 0.853440 15 1 0 2.382346 -1.472163 -0.229135 16 1 0 1.693497 -2.440326 1.155658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510322 0.000000 3 C 2.502101 1.315935 0.000000 4 C 3.609828 3.728210 4.293844 0.000000 5 C 2.597937 2.833793 3.728209 1.315935 0.000000 6 C 1.576757 2.597937 3.609829 2.502101 1.510322 7 H 1.085246 2.124055 3.197113 4.470583 3.309970 8 H 2.206307 1.075742 2.069144 3.876490 2.872124 9 H 2.968804 2.872122 3.876486 2.069144 1.075742 10 H 2.180205 3.308034 4.067741 2.607144 2.123410 11 H 2.182531 3.309968 4.470581 3.197114 2.124055 12 H 1.083153 2.123410 2.607144 4.067736 3.308031 13 H 3.484489 2.091428 1.073356 4.829864 4.359948 14 H 2.757308 2.092651 1.074675 4.606997 4.198140 15 H 3.869436 4.198142 4.606999 1.074675 2.092651 16 H 4.503865 4.359949 4.829863 1.073356 2.091428 6 7 8 9 10 6 C 0.000000 7 H 2.182531 0.000000 8 H 2.968803 2.515037 0.000000 9 H 2.206307 3.466492 2.502607 0.000000 10 H 1.083153 2.864101 3.882327 3.064346 0.000000 11 H 1.085246 2.274085 3.466487 2.515036 1.743475 12 H 2.180205 1.743475 3.064346 3.882326 2.270529 13 H 4.503866 4.096243 2.411388 4.328909 5.024920 14 H 3.869437 3.519156 3.039572 4.575610 4.055786 15 H 2.757308 4.797247 4.575614 3.039572 2.415965 16 H 3.484490 5.340758 4.328913 2.411388 3.677456 11 12 13 14 15 11 H 0.000000 12 H 2.864104 0.000000 13 H 5.340756 3.677455 0.000000 14 H 4.797247 2.415964 1.824693 0.000000 15 H 3.519157 4.055781 5.241032 4.674018 0.000000 16 H 4.096243 5.024915 5.164485 5.241028 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): 5.5820830 2.2551818 1.8081511 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 218.8531940521 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.683012710 A.U. after 10 cycles Convg = 0.1880D-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 1.74D+00. 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 1.46D-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 5.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-10 3.19D-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 9.60D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029500 0.000013558 0.000028689 2 6 0.000114362 0.000201481 0.000188111 3 6 -0.000193921 -0.000043989 -0.000170804 4 6 -0.000192077 -0.000047861 -0.000171862 5 6 0.000258288 -0.000103619 0.000107827 6 6 0.000034715 0.000002392 0.000025758 7 1 0.000002539 -0.000000972 0.000003063 8 1 0.000069502 0.000064138 -0.000008251 9 1 0.000090842 0.000018963 -0.000020152 10 1 -0.000000114 0.000000905 0.000001443 11 1 0.000001536 0.000001136 0.000003626 12 1 0.000000875 -0.000001167 0.000000901 13 1 -0.000016195 0.000000894 -0.000009211 14 1 -0.000087410 -0.000062720 0.000012571 15 1 -0.000100716 -0.000034578 0.000019989 16 1 -0.000011727 -0.000008562 -0.000011697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258288 RMS 0.000086790 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 = 0.29096 NET REACTION COORDINATE UP TO THIS POINT = 13.06459 # 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 -0.671978 0.807648 -0.870109 2 6 0 -0.877943 1.040529 0.607934 3 6 0 -0.284287 1.988455 1.301302 4 6 0 1.517613 -1.827428 0.294899 5 6 0 0.301995 -1.458255 -0.048311 6 6 0 -0.021558 -0.581365 -1.234734 7 1 0 -1.631735 0.884496 -1.371039 8 1 0 -1.574221 0.383543 1.098455 9 1 0 -0.538051 -1.803494 0.528144 10 1 0 0.888165 -0.402194 -1.794715 11 1 0 -0.697338 -1.120534 -1.890918 12 1 0 -0.044964 1.598443 -1.263489 13 1 0 -0.470858 2.124742 2.349502 14 1 0 0.416764 2.666571 0.850196 15 1 0 2.384108 -1.506436 -0.253852 16 1 0 1.698658 -2.462977 1.140702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510386 0.000000 3 C 2.501926 1.315960 0.000000 4 C 3.618725 3.749914 4.338278 0.000000 5 C 2.599671 2.840217 3.747665 1.315982 0.000000 6 C 1.576501 2.599877 3.620011 2.502298 1.510372 7 H 1.085344 2.123413 3.189945 4.477530 3.313216 8 H 2.206615 1.075660 2.069014 3.885040 2.868359 9 H 2.964981 2.865372 3.878279 2.068992 1.075717 10 H 2.180060 3.312598 4.083524 2.606527 2.123391 11 H 2.181875 3.308636 4.475119 3.191160 2.123187 12 H 1.083167 2.123051 2.605290 4.075145 3.307634 13 H 3.484404 2.091481 1.073361 4.878017 4.380031 14 H 2.756882 2.092599 1.074620 4.660069 4.223112 15 H 3.882579 4.227373 4.664022 1.074699 2.092788 16 H 4.512234 4.381468 4.875768 1.073351 2.091384 6 7 8 9 10 6 C 0.000000 7 H 2.181742 0.000000 8 H 2.964049 2.520448 0.000000 9 H 2.206378 3.468188 2.486370 0.000000 10 H 1.083178 2.860938 3.879583 3.064867 0.000000 11 H 1.085339 2.272337 3.459411 2.518664 1.743298 12 H 2.180123 1.743310 3.064863 3.876372 2.270568 13 H 4.513494 4.090021 2.411286 4.330461 5.040524 14 H 3.884346 3.507994 3.039386 4.582234 4.078614 15 H 2.757737 4.805378 4.590112 3.039535 2.414840 16 H 3.484581 5.348452 4.337765 2.411019 3.677010 11 12 13 14 15 11 H 0.000000 12 H 2.865676 0.000000 13 H 5.344555 3.675877 0.000000 14 H 4.805943 2.412831 1.824655 0.000000 15 H 3.510587 4.069402 5.302238 4.743769 0.000000 16 H 4.090681 5.031449 5.216815 5.295272 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): 5.6441195 2.2257950 1.7940548 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 218.6436203918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.683025631 A.U. after 10 cycles Convg = 0.2108D-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 9.60D-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= 4.82D-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 0.000049866 0.000027222 -0.000003267 2 6 0.000070819 0.000163263 0.000118045 3 6 -0.000110900 -0.000135043 -0.000108524 4 6 -0.000177605 0.000075526 -0.000126137 5 6 0.000229160 -0.000083065 0.000113141 6 6 -0.000023081 -0.000024794 -0.000000411 7 1 0.000012922 0.000005530 -0.000001049 8 1 0.000033799 0.000044507 -0.000006842 9 1 0.000106698 0.000023345 -0.000030845 10 1 -0.000015721 -0.000007055 -0.000000834 11 1 -0.000003631 0.000002488 0.000012312 12 1 0.000006430 -0.000006514 0.000005150 13 1 -0.000011916 -0.000011591 -0.000013088 14 1 -0.000044350 -0.000051040 0.000009247 15 1 -0.000117878 -0.000025874 0.000035235 16 1 -0.000004610 0.000003092 -0.000002133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229160 RMS 0.000072951 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 -0.672431 0.807534 -0.870183 2 6 0 -0.877797 1.040370 0.607941 3 6 0 -0.283643 1.987824 1.301167 4 6 0 1.517222 -1.826775 0.295398 5 6 0 0.301862 -1.458201 -0.048488 6 6 0 -0.021378 -0.581168 -1.234887 7 1 0 -1.632459 0.883775 -1.370658 8 1 0 -1.574002 0.383584 1.098691 9 1 0 -0.538186 -1.803942 0.527414 10 1 0 0.888570 -0.401551 -1.794329 11 1 0 -0.696646 -1.120360 -1.891557 12 1 0 -0.046042 1.598618 -1.263956 13 1 0 -0.469761 2.123926 2.349455 14 1 0 0.417382 2.665706 0.849865 15 1 0 2.383675 -1.505233 -0.252785 16 1 0 1.698085 -2.462351 1.141217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510377 0.000000 3 C 2.501800 1.315770 0.000000 4 C 3.618390 3.748909 4.336572 0.000000 5 C 2.599613 2.839957 3.746929 1.315752 0.000000 6 C 1.576506 2.599780 3.619403 2.502119 1.510369 7 H 1.085330 2.123415 3.190122 4.476976 3.312791 8 H 2.206587 1.075595 2.068722 3.884152 2.868285 9 H 2.964979 2.865647 3.878270 2.068588 1.075584 10 H 2.180060 3.312113 4.082315 2.606420 2.123370 11 H 2.181872 3.308937 4.474915 3.191083 2.123219 12 H 1.083160 2.123077 2.605339 4.075377 3.307951 13 H 3.484254 2.091281 1.073346 4.875991 4.379174 14 H 2.756639 2.092303 1.074539 4.658269 4.222202 15 H 3.881991 4.225890 4.661631 1.074539 2.092342 16 H 4.511898 4.380480 4.874104 1.073349 2.091208 6 7 8 9 10 6 C 0.000000 7 H 2.181760 0.000000 8 H 2.964283 2.520177 0.000000 9 H 2.206348 3.467554 2.486874 0.000000 10 H 1.083164 2.861320 3.879467 3.064772 0.000000 11 H 1.085325 2.272364 3.460229 2.518693 1.743287 12 H 2.180120 1.743303 3.064812 3.876677 2.270567 13 H 4.512880 4.090119 2.410923 4.330434 5.039251 14 H 3.883413 3.508254 3.039014 4.582012 4.076990 15 H 2.757300 4.804824 4.588826 3.038949 2.414500 16 H 3.484433 5.347766 4.336786 2.410636 3.676907 11 12 13 14 15 11 H 0.000000 12 H 2.865311 0.000000 13 H 5.344441 3.675898 0.000000 14 H 4.805283 2.412815 1.824642 0.000000 15 H 3.510282 4.069383 5.299485 4.741189 0.000000 16 H 4.090648 5.031730 5.214723 5.293586 1.824651 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): 5.6426550 2.2269701 1.7946659 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 218.6620539950 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.683025482 A.U. after 8 cycles Convg = 0.2527D-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 9.59D-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 9.46D-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 0.000039638 0.000012596 -0.000000020 2 6 -0.000013284 0.000011187 -0.000006489 3 6 -0.000031626 0.000009251 0.000011482 4 6 0.000016707 -0.000021181 -0.000027038 5 6 0.000012697 0.000006590 0.000018983 6 6 -0.000026200 -0.000020170 0.000008861 7 1 0.000005878 0.000006199 -0.000003552 8 1 -0.000002790 0.000001880 -0.000002750 9 1 0.000003505 0.000004124 0.000005293 10 1 -0.000004683 -0.000005644 -0.000004364 11 1 -0.000006752 -0.000001725 0.000005848 12 1 0.000008560 -0.000001631 0.000003398 13 1 -0.000005437 0.000001234 -0.000000973 14 1 -0.000000321 0.000000633 0.000002289 15 1 0.000001301 -0.000004615 -0.000007389 16 1 0.000002807 0.000001271 -0.000003580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039638 RMS 0.000012101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000015 Magnitude of corrector gradient = 0.0000844300 Magnitude of analytic gradient = 0.0000838408 Magnitude of difference = 0.0000014736 Angle between gradients (degrees)= 0.9198 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 -0.673436 0.807190 -0.870066 2 6 0 -0.877376 1.040129 0.608236 3 6 0 -0.283240 1.988048 1.300832 4 6 0 1.516764 -1.826763 0.295962 5 6 0 0.301609 -1.458492 -0.048992 6 6 0 -0.020483 -0.580556 -1.235038 7 1 0 -1.634242 0.881641 -1.369315 8 1 0 -1.572577 0.382857 1.099756 9 1 0 -0.538967 -1.805125 0.525613 10 1 0 0.890297 -0.399571 -1.792688 11 1 0 -0.694131 -1.119653 -1.893452 12 1 0 -0.048878 1.599161 -1.264973 13 1 0 -0.468430 2.124019 2.349303 14 1 0 0.416831 2.666452 0.848831 15 1 0 2.383665 -1.504295 -0.250967 16 1 0 1.697010 -2.462986 1.141428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510374 0.000000 3 C 2.501895 1.315765 0.000000 4 C 3.618606 3.748132 4.336192 0.000000 5 C 2.599652 2.839905 3.747360 1.315758 0.000000 6 C 1.576512 2.599720 3.619033 2.502024 1.510371 7 H 1.085330 2.123364 3.190459 4.476320 3.311646 8 H 2.206516 1.075593 2.068685 3.882336 2.867535 9 H 2.964826 2.866499 3.880016 2.068632 1.075590 10 H 2.180083 3.310867 4.080168 2.606108 2.123286 11 H 2.181850 3.310087 4.475498 3.190861 2.123286 12 H 1.083163 2.123167 2.605669 4.077341 3.309183 13 H 3.484308 2.091260 1.073347 4.875027 4.379402 14 H 2.756836 2.092316 1.074540 4.658809 4.223094 15 H 3.882282 4.224537 4.660142 1.074539 2.092331 16 H 4.512115 4.379906 4.874270 1.073350 2.091232 6 7 8 9 10 6 C 0.000000 7 H 2.181804 0.000000 8 H 2.964528 2.519702 0.000000 9 H 2.206420 3.465414 2.487018 0.000000 10 H 1.083165 2.862524 3.878681 3.064783 0.000000 11 H 1.085328 2.272379 3.462441 2.519091 1.743296 12 H 2.180107 1.743303 3.064800 3.877570 2.270564 13 H 4.512525 4.090323 2.410841 4.332320 5.036936 14 H 3.882887 3.508935 3.038998 4.583996 4.074590 15 H 2.757103 4.804890 4.586681 3.038972 2.414014 16 H 3.484382 5.346738 4.334831 2.410727 3.676616 11 12 13 14 15 11 H 0.000000 12 H 2.864139 0.000000 13 H 5.345401 3.676205 0.000000 14 H 4.805095 2.413330 1.824646 0.000000 15 H 3.509776 4.071475 5.297217 4.740582 0.000000 16 H 4.090549 5.033878 5.214279 5.294866 1.824650 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): 5.6420981 2.2272156 1.7947827 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 218.6635957403 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.683025055 A.U. after 8 cycles Convg = 0.6270D-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= 4.11D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.04D-03 1.44D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-05 9.64D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.88D-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= 4.80D-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 0.000018631 0.000005874 0.000002343 2 6 -0.000004050 0.000007668 0.000001004 3 6 -0.000025895 0.000017183 0.000003955 4 6 0.000007139 -0.000026353 -0.000018064 5 6 0.000008829 0.000000247 0.000010247 6 6 -0.000007724 -0.000007573 0.000005828 7 1 0.000004138 0.000002235 -0.000000509 8 1 0.000000577 0.000001250 -0.000001176 9 1 0.000003436 0.000002905 0.000001905 10 1 -0.000003139 -0.000002482 -0.000000582 11 1 -0.000001457 0.000000432 0.000003719 12 1 0.000002740 -0.000001866 0.000002218 13 1 -0.000003152 0.000001744 -0.000001944 14 1 -0.000002029 0.000002000 0.000000536 15 1 0.000001066 -0.000003865 -0.000004842 16 1 0.000000890 0.000000601 -0.000004638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026353 RMS 0.000007953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000030 Magnitude of corrector gradient = 0.0000555996 Magnitude of analytic gradient = 0.0000550983 Magnitude of difference = 0.0000054457 Angle between gradients (degrees)= 5.6156 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 = 0.25818 NET REACTION COORDINATE UP TO THIS POINT = 13.32277 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 3 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000532 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.602802 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy Rx Coord 1 0.00000 0.00000 2 -0.00111 0.29038 3 -0.00422 0.58069 4 -0.00883 0.87100 5 -0.01439 1.16130 6 -0.02041 1.45160 7 -0.02654 1.74189 8 -0.03252 2.03220 9 -0.03816 2.32249 10 -0.04330 2.61274 11 -0.04785 2.90290 12 -0.05178 3.19294 13 -0.05515 3.48290 14 -0.05805 3.77293 15 -0.06056 4.06309 16 -0.06277 4.35336 17 -0.06470 4.64369 18 -0.06640 4.93405 19 -0.06790 5.22442 20 -0.06921 5.51479 21 -0.07037 5.80515 22 -0.07139 6.09550 23 -0.07229 6.38583 24 -0.07310 6.67615 25 -0.07383 6.96646 26 -0.07449 7.25678 27 -0.07510 7.54713 28 -0.07566 7.83749 29 -0.07618 8.12787 30 -0.07666 8.41825 31 -0.07711 8.70864 32 -0.07752 8.99903 33 -0.07790 9.28942 34 -0.07824 9.57981 35 -0.07856 9.87019 36 -0.07884 10.16058 37 -0.07909 10.45095 38 -0.07932 10.74127 39 -0.07952 11.03166 40 -0.07969 11.32202 41 -0.07983 11.61242 42 -0.07995 11.90277 43 -0.08005 12.19305 44 -0.08012 12.48332 45 -0.08018 12.77363 46 -0.08021 13.06459 47 -0.08022 13.32277 -------------------------------------------------------------------------- Total number of points: 46 Total number of gradient calculations: 49 Total number of Hessian calculations: 49 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673436 0.807190 -0.870066 2 6 0 -0.877376 1.040129 0.608236 3 6 0 -0.283240 1.988048 1.300832 4 6 0 1.516764 -1.826763 0.295962 5 6 0 0.301609 -1.458492 -0.048992 6 6 0 -0.020483 -0.580556 -1.235038 7 1 0 -1.634242 0.881641 -1.369315 8 1 0 -1.572577 0.382857 1.099756 9 1 0 -0.538967 -1.805125 0.525613 10 1 0 0.890297 -0.399571 -1.792688 11 1 0 -0.694131 -1.119653 -1.893452 12 1 0 -0.048878 1.599161 -1.264973 13 1 0 -0.468430 2.124019 2.349303 14 1 0 0.416831 2.666452 0.848831 15 1 0 2.383665 -1.504295 -0.250967 16 1 0 1.697010 -2.462986 1.141428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510374 0.000000 3 C 2.501895 1.315765 0.000000 4 C 3.618606 3.748132 4.336192 0.000000 5 C 2.599652 2.839905 3.747360 1.315758 0.000000 6 C 1.576512 2.599720 3.619033 2.502024 1.510371 7 H 1.085330 2.123364 3.190459 4.476320 3.311646 8 H 2.206516 1.075593 2.068685 3.882336 2.867535 9 H 2.964826 2.866499 3.880016 2.068632 1.075590 10 H 2.180083 3.310867 4.080168 2.606108 2.123286 11 H 2.181850 3.310087 4.475498 3.190861 2.123286 12 H 1.083163 2.123167 2.605669 4.077341 3.309183 13 H 3.484308 2.091260 1.073347 4.875027 4.379402 14 H 2.756836 2.092316 1.074540 4.658809 4.223094 15 H 3.882282 4.224537 4.660142 1.074539 2.092331 16 H 4.512115 4.379906 4.874270 1.073350 2.091232 6 7 8 9 10 6 C 0.000000 7 H 2.181804 0.000000 8 H 2.964528 2.519702 0.000000 9 H 2.206420 3.465414 2.487018 0.000000 10 H 1.083165 2.862524 3.878681 3.064783 0.000000 11 H 1.085328 2.272379 3.462441 2.519091 1.743296 12 H 2.180107 1.743303 3.064800 3.877570 2.270564 13 H 4.512525 4.090323 2.410841 4.332320 5.036936 14 H 3.882887 3.508935 3.038998 4.583996 4.074590 15 H 2.757103 4.804890 4.586681 3.038972 2.414014 16 H 3.484382 5.346738 4.334831 2.410727 3.676616 11 12 13 14 15 11 H 0.000000 12 H 2.864139 0.000000 13 H 5.345401 3.676205 0.000000 14 H 4.805095 2.413330 1.824646 0.000000 15 H 3.509776 4.071475 5.297217 4.740582 0.000000 16 H 4.090549 5.033878 5.214279 5.294866 1.824650 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): 5.6420981 2.2272156 1.7947827 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17052 -11.16993 -11.16891 -11.16853 -11.15424 Alpha occ. eigenvalues -- -11.15422 -1.09484 -1.04819 -0.97379 -0.86742 Alpha occ. eigenvalues -- -0.77442 -0.73382 -0.65968 -0.62212 -0.60855 Alpha occ. eigenvalues -- -0.58566 -0.56073 -0.52207 -0.49426 -0.48272 Alpha occ. eigenvalues -- -0.45681 -0.35933 -0.35714 Alpha virt. eigenvalues -- 0.18074 0.20811 0.27382 0.27745 0.30874 Alpha virt. eigenvalues -- 0.31414 0.33354 0.33519 0.35619 0.38016 Alpha virt. eigenvalues -- 0.41237 0.43374 0.45791 0.46632 0.58417 Alpha virt. eigenvalues -- 0.58885 0.63454 0.84342 0.92990 0.94771 Alpha virt. eigenvalues -- 0.95183 0.97846 1.01085 1.01933 1.08077 Alpha virt. eigenvalues -- 1.08240 1.08954 1.10376 1.12357 1.13141 Alpha virt. eigenvalues -- 1.17500 1.20599 1.27046 1.31012 1.32944 Alpha virt. eigenvalues -- 1.34758 1.35938 1.37637 1.40314 1.41672 Alpha virt. eigenvalues -- 1.42740 1.46249 1.59593 1.69131 1.69353 Alpha virt. eigenvalues -- 1.76549 1.92053 1.96108 2.14988 2.23813 Alpha virt. eigenvalues -- 2.65458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449514 0.272995 -0.080447 0.001348 -0.065354 0.219760 2 C 0.272995 5.264977 0.549211 0.000061 -0.015230 -0.065331 3 C -0.080447 0.549211 5.188340 -0.000243 0.000067 0.001344 4 C 0.001348 0.000061 -0.000243 5.188366 0.549203 -0.080422 5 C -0.065354 -0.015230 0.000067 0.549203 5.264911 0.272977 6 C 0.219760 -0.065331 0.001344 -0.080422 0.272977 5.449571 7 H 0.386935 -0.050356 0.001040 -0.000034 0.002746 -0.045221 8 H -0.040186 0.399271 -0.040898 -0.000010 0.000219 0.000009 9 H 0.000003 0.000229 -0.000009 -0.040907 0.399279 -0.040197 10 H -0.038785 0.002647 -0.000007 0.001152 -0.051254 0.394183 11 H -0.045225 0.002737 -0.000034 0.001045 -0.050360 0.386955 12 H 0.394196 -0.051281 0.001155 -0.000006 0.002641 -0.038796 13 H 0.002690 -0.051120 0.395921 0.000005 0.000014 -0.000067 14 H -0.001795 -0.055166 0.400202 -0.000007 0.000024 0.000013 15 H 0.000012 0.000024 -0.000007 0.400199 -0.055165 -0.001794 16 H -0.000067 0.000014 0.000005 0.395928 -0.051122 0.002689 7 8 9 10 11 12 1 C 0.386935 -0.040186 0.000003 -0.038785 -0.045225 0.394196 2 C -0.050356 0.399271 0.000229 0.002647 0.002737 -0.051281 3 C 0.001040 -0.040898 -0.000009 -0.000007 -0.000034 0.001155 4 C -0.000034 -0.000010 -0.040907 0.001152 0.001045 -0.000006 5 C 0.002746 0.000219 0.399279 -0.051254 -0.050360 0.002641 6 C -0.045221 0.000009 -0.040197 0.394183 0.386955 -0.038796 7 H 0.508825 -0.000632 0.000060 0.001904 -0.003612 -0.024107 8 H -0.000632 0.460052 0.001093 -0.000007 0.000062 0.002230 9 H 0.000060 0.001093 0.460057 0.002230 -0.000636 -0.000007 10 H 0.001904 -0.000007 0.002230 0.491301 -0.024108 -0.004437 11 H -0.003612 0.000062 -0.000636 -0.024108 0.508836 0.001912 12 H -0.024107 0.002230 -0.000007 -0.004437 0.001912 0.491331 13 H -0.000069 -0.002061 -0.000002 0.000001 0.000001 0.000068 14 H 0.000068 0.002321 0.000001 -0.000005 -0.000001 0.002467 15 H -0.000001 0.000001 0.002322 0.002464 0.000067 -0.000005 16 H 0.000001 -0.000002 -0.002062 0.000067 -0.000069 0.000001 13 14 15 16 1 C 0.002690 -0.001795 0.000012 -0.000067 2 C -0.051120 -0.055166 0.000024 0.000014 3 C 0.395921 0.400202 -0.000007 0.000005 4 C 0.000005 -0.000007 0.400199 0.395928 5 C 0.000014 0.000024 -0.055165 -0.051122 6 C -0.000067 0.000013 -0.001794 0.002689 7 H -0.000069 0.000068 -0.000001 0.000001 8 H -0.002061 0.002321 0.000001 -0.000002 9 H -0.000002 0.000001 0.002322 -0.002062 10 H 0.000001 -0.000005 0.002464 0.000067 11 H 0.000001 -0.000001 0.000067 -0.000069 12 H 0.000068 0.002467 -0.000005 0.000001 13 H 0.467966 -0.021776 0.000000 0.000000 14 H -0.021776 0.470778 0.000000 0.000000 15 H 0.000000 0.000000 0.470799 -0.021777 16 H 0.000000 0.000000 -0.021777 0.467963 Mulliken atomic charges: 1 1 C -0.455595 2 C -0.203681 3 C -0.415638 4 C -0.415677 5 C -0.203597 6 C -0.455673 7 H 0.222454 8 H 0.218537 9 H 0.218547 10 H 0.222656 11 H 0.222430 12 H 0.222640 13 H 0.208430 14 H 0.202876 15 H 0.202858 16 H 0.208432 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010500 2 C 0.014857 3 C -0.004332 4 C -0.004387 5 C 0.014949 6 C -0.010587 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.103159 2 C 0.011494 3 C -0.131539 4 C -0.131541 5 C 0.011520 6 C 0.103156 7 H -0.038937 8 H 0.018168 9 H 0.018154 10 H -0.029446 11 H -0.038893 12 H -0.029416 13 H 0.032174 14 H 0.034898 15 H 0.034883 16 H 0.032166 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.034806 2 C 0.029663 3 C -0.064468 4 C -0.064493 5 C 0.029675 6 C 0.034817 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): = 732.2604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2168 Y= -0.0253 Z= -0.2910 Tot= 0.3638 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0411 YY= -40.4121 ZZ= -37.8655 XY= 1.8051 XZ= -0.5209 YZ= -1.2214 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7318 YY= -1.6392 ZZ= 0.9074 XY= 1.8051 XZ= -0.5209 YZ= -1.2214 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6954 YYY= 3.8518 ZZZ= 3.1288 XYY= 3.9493 XXY= -4.6729 XXZ= -1.3261 XZZ= -1.8176 YZZ= 1.2541 YYZ= 5.2087 XYZ= -1.0186 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -214.6870 YYYY= -549.0677 ZZZZ= -254.7625 XXXY= 100.4877 XXXZ= -4.3742 YYYX= 120.1834 YYYZ= -64.5481 ZZZX= -6.6324 ZZZY= -46.4622 XXYY= -128.2964 XXZZ= -78.3215 YYZZ= -124.0988 XXYZ= -22.4325 YYXZ= 6.5844 ZZXY= 32.7676 N-N= 2.186635957403D+02 E-N=-9.755831150927D+02 KE= 2.312656653289D+02 Exact polarizability: 57.532 -0.857 55.677 4.571 2.561 55.284 Approx polarizability: 52.063 4.038 42.856 4.134 0.778 45.667 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018631 0.000005874 0.000002343 2 6 -0.000004050 0.000007668 0.000001004 3 6 -0.000025895 0.000017183 0.000003955 4 6 0.000007139 -0.000026353 -0.000018064 5 6 0.000008829 0.000000247 0.000010247 6 6 -0.000007724 -0.000007573 0.000005828 7 1 0.000004138 0.000002235 -0.000000509 8 1 0.000000577 0.000001250 -0.000001176 9 1 0.000003436 0.000002905 0.000001905 10 1 -0.000003139 -0.000002482 -0.000000582 11 1 -0.000001457 0.000000432 0.000003719 12 1 0.000002740 -0.000001866 0.000002218 13 1 -0.000003152 0.000001744 -0.000001944 14 1 -0.000002029 0.000002000 0.000000536 15 1 0.000001066 -0.000003865 -0.000004842 16 1 0.000000890 0.000000601 -0.000004638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026353 RMS 0.000007953 B after Tr= 1.682156 -1.946385 1.679132 Rot= 1.000000 -0.000321 0.000602 0.000095 Ang= 0.08 deg. Final structure in terms of initial Z-matrix: 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=1.51037445 B2=1.31576473 B3=4.33619192 B4=1.31575786 B5=1.51037143 B6=1.08532983 B7=1.07559335 B8=1.07558973 B9=1.08316518 B10=1.08532775 B11=1.08316335 B12=1.07334706 B13=1.07454011 B14=1.07453923 B15=1.07335044 A1=124.42612619 A2=55.3649557 A3=55.32954538 A4=124.43817305 A5=108.66991942 A6=116.12307965 A7=119.43850157 A8=108.78948871 A9=108.66413275 A10=108.78008579 A11=121.83933428 A12=121.84404433 A13=100.88485437 A14=114.11965732 D1=-81.76235737 D2=-0.04175495 D3=81.84402246 D4=-121.77353412 D5=-64.69542727 D6=-99.23104773 D7=5.66995963 D8=121.84546828 D9=-5.59935128 D10=179.2154051 D11=-1.01335441 D12=121.31111604 D13=-113.18676822 This type of calculation cannot be archived. ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 7 minutes 38.8 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 16:44:14 2009.