Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/67037/Gau-15209.inp -scrdir=/home/scan-user-1/run/67037/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 15210. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 27-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3018401.cx1b/rwf --------------------------------------------------------- # irc=(maxpoints=100,calcall) rhf/3-21g geom=connectivity --------------------------------------------------------- 1/10=4,18=10,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,42=100,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; --------------------------------- boat_IRC forward & backward_ahl10 --------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.69167 1.00442 1.0701 C -0.37149 0.18233 1.38995 C -0.37149 -1.16156 1.07015 C -0.37149 -1.16156 -1.07015 C -0.37149 0.18233 -1.38995 C 0.69167 1.00442 -1.0701 H 0.6302 2.05654 1.27652 H -1.32467 0.6502 1.56644 H -1.32467 0.6502 -1.56644 H 1.68633 0.59951 -1.09672 H 0.6302 2.05654 -1.27652 H 1.68633 0.59951 1.09672 H -1.24135 -1.75664 1.27645 H 0.5573 -1.70068 1.09621 H 0.5573 -1.70068 -1.09621 H -1.24135 -1.75664 -1.27645 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691672 1.004417 1.070103 2 6 0 -0.371487 0.182325 1.389945 3 6 0 -0.371487 -1.161562 1.070154 4 6 0 -0.371487 -1.161562 -1.070154 5 6 0 -0.371487 0.182325 -1.389945 6 6 0 0.691672 1.004417 -1.070103 7 1 0 0.630196 2.056536 1.276518 8 1 0 -1.324667 0.650197 1.566440 9 1 0 -1.324667 0.650197 -1.566440 10 1 0 1.686329 0.599510 -1.096716 11 1 0 0.630196 2.056536 -1.276518 12 1 0 1.686329 0.599510 1.096716 13 1 0 -1.241346 -1.756643 1.276450 14 1 0 0.557302 -1.700681 1.096211 15 1 0 0.557302 -1.700681 -1.096211 16 1 0 -1.241346 -1.756643 -1.276450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381463 0.000000 3 C 2.412835 1.381412 0.000000 4 C 3.225286 2.803234 2.140308 0.000000 5 C 2.803209 2.779890 2.803234 1.381412 0.000000 6 C 2.140206 2.803209 3.225286 2.412835 1.381463 7 H 1.073937 2.128122 3.376701 4.106871 3.409701 8 H 2.106524 1.076386 2.106495 3.338061 3.141285 9 H 3.338031 3.141285 3.338061 2.106495 1.076386 10 H 2.418346 3.254556 3.468617 2.708632 2.120055 11 H 2.572424 3.409701 4.106871 3.376701 2.128122 12 H 1.074244 2.120055 2.708632 3.468617 3.254556 13 H 3.376772 2.128176 1.073934 2.572416 3.409679 14 H 2.708559 2.120057 1.074233 2.417940 3.254125 15 H 3.468217 3.254125 2.417940 1.074233 2.120057 16 H 4.106863 3.409679 2.572416 1.073934 2.128176 6 7 8 9 10 6 C 0.000000 7 H 2.572424 0.000000 8 H 3.338031 2.425558 0.000000 9 H 2.106524 3.725814 3.132880 0.000000 10 H 1.074244 2.978352 4.020083 3.047836 0.000000 11 H 1.073937 2.553036 3.725814 2.425558 1.808499 12 H 2.418346 1.808499 3.047836 4.020083 2.193432 13 H 4.106863 4.247706 2.425678 3.725835 4.444621 14 H 3.468217 3.762247 3.047876 4.019720 3.372612 15 H 2.708559 4.444304 4.019720 3.047876 2.562339 16 H 3.376772 4.955870 3.725835 2.425678 3.762319 11 12 13 14 15 11 H 0.000000 12 H 2.978352 0.000000 13 H 4.955870 3.762319 0.000000 14 H 4.444304 2.562339 1.808522 0.000000 15 H 3.762247 3.372612 2.977883 2.192422 0.000000 16 H 4.247706 4.444621 2.552900 2.977883 1.808522 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): 4.5347968 3.7580660 2.3798375 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8230228745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.602802342 A.U. after 11 cycles Convg = 0.5731D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 4.04D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.30D-01 1.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-03 1.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-05 1.28D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-07 8.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.38D-10 4.83D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-12 2.61D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.74D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 62.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16954 -11.16898 -11.16865 -11.16837 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09237 -1.03912 -0.94466 -0.87857 Alpha occ. eigenvalues -- -0.77582 -0.72508 -0.66471 -0.62740 -0.61202 Alpha occ. eigenvalues -- -0.56351 -0.54064 -0.52280 -0.50446 -0.48522 Alpha occ. eigenvalues -- -0.47659 -0.31347 -0.29220 Alpha virt. eigenvalues -- 0.14563 0.17061 0.26439 0.28743 0.30578 Alpha virt. eigenvalues -- 0.31835 0.34067 0.35700 0.37636 0.38684 Alpha virt. eigenvalues -- 0.38921 0.42530 0.43029 0.48102 0.53553 Alpha virt. eigenvalues -- 0.59312 0.63306 0.84098 0.87175 0.96810 Alpha virt. eigenvalues -- 0.96901 0.98637 1.00482 1.01018 1.07040 Alpha virt. eigenvalues -- 1.08302 1.09478 1.12993 1.16174 1.18644 Alpha virt. eigenvalues -- 1.25695 1.25774 1.31744 1.32581 1.32649 Alpha virt. eigenvalues -- 1.36834 1.37293 1.37345 1.40827 1.41332 Alpha virt. eigenvalues -- 1.43861 1.46662 1.47394 1.61228 1.78579 Alpha virt. eigenvalues -- 1.84834 1.86644 1.97387 2.11035 2.63462 Alpha virt. eigenvalues -- 2.69536 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341914 0.439160 -0.105780 -0.020003 -0.032973 0.081365 2 C 0.439160 5.281866 0.439303 -0.032959 -0.085964 -0.032973 3 C -0.105780 0.439303 5.341997 0.081136 -0.032959 -0.020003 4 C -0.020003 -0.032959 0.081136 5.341997 0.439303 -0.105780 5 C -0.032973 -0.085964 -0.032959 0.439303 5.281866 0.439160 6 C 0.081365 -0.032973 -0.020003 -0.105780 0.439160 5.341914 7 H 0.392457 -0.044238 0.003248 0.000120 0.000416 -0.009488 8 H -0.043501 0.407753 -0.043503 0.000474 -0.000291 0.000476 9 H 0.000476 -0.000291 0.000474 -0.043503 0.407753 -0.043501 10 H -0.016248 -0.000075 0.000332 0.000902 -0.054299 0.395156 11 H -0.009488 0.000416 0.000120 0.003248 -0.044238 0.392457 12 H 0.395156 -0.054299 0.000902 0.000332 -0.000075 -0.016248 13 H 0.003246 -0.044224 0.392458 -0.009481 0.000416 0.000120 14 H 0.000905 -0.054299 0.395167 -0.016264 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016264 0.395167 -0.054299 0.000905 16 H 0.000120 0.000416 -0.009481 0.392458 -0.044224 0.003246 7 8 9 10 11 12 1 C 0.392457 -0.043501 0.000476 -0.016248 -0.009488 0.395156 2 C -0.044238 0.407753 -0.000291 -0.000075 0.000416 -0.054299 3 C 0.003248 -0.043503 0.000474 0.000332 0.000120 0.000902 4 C 0.000120 0.000474 -0.043503 0.000902 0.003248 0.000332 5 C 0.000416 -0.000291 0.407753 -0.054299 -0.044238 -0.000075 6 C -0.009488 0.000476 -0.043501 0.395156 0.392457 -0.016248 7 H 0.468381 -0.002374 -0.000007 0.000226 -0.000079 -0.023500 8 H -0.002374 0.469845 0.000042 -0.000006 -0.000007 0.002376 9 H -0.000007 0.000042 0.469845 0.002376 -0.002374 -0.000006 10 H 0.000226 -0.000006 0.002376 0.477465 -0.023500 -0.001567 11 H -0.000079 -0.000007 -0.002374 -0.023500 0.468381 0.000226 12 H -0.023500 0.002376 -0.000006 -0.001567 0.000226 0.477465 13 H -0.000059 -0.002372 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002376 -0.000006 -0.000069 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002376 0.001746 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002372 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000905 0.000333 0.000120 2 C -0.044224 -0.054299 -0.000075 0.000416 3 C 0.392458 0.395167 -0.016264 -0.009481 4 C -0.009481 -0.016264 0.395167 0.392458 5 C 0.000416 -0.000075 -0.054299 -0.044224 6 C 0.000120 0.000333 0.000905 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002372 0.002376 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002376 -0.002372 10 H -0.000004 -0.000069 0.001746 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001746 -0.000069 -0.000004 13 H 0.468342 -0.023496 0.000226 -0.000080 14 H -0.023496 0.477457 -0.001571 0.000226 15 H 0.000226 -0.001571 0.477457 -0.023496 16 H -0.000080 0.000226 -0.023496 0.468342 Mulliken atomic charges: 1 1 C -0.427138 2 C -0.219515 3 C -0.427147 4 C -0.427147 5 C -0.219515 6 C -0.427138 7 H 0.214932 8 H 0.208725 9 H 0.208725 10 H 0.217594 11 H 0.214932 12 H 0.217594 13 H 0.214945 14 H 0.217604 15 H 0.217604 16 H 0.214945 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005388 2 C -0.010790 3 C 0.005402 4 C 0.005402 5 C -0.010790 6 C 0.005388 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064557 2 C -0.168941 3 C 0.064425 4 C 0.064425 5 C -0.168941 6 C 0.064557 7 H 0.004859 8 H 0.022868 9 H 0.022868 10 H 0.003621 11 H 0.004859 12 H 0.003621 13 H 0.004931 14 H 0.003679 15 H 0.003679 16 H 0.004931 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073038 2 C -0.146073 3 C 0.073035 4 C 0.073035 5 C -0.146073 6 C 0.073038 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): = 587.8555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1422 Y= -0.0702 Z= 0.0000 Tot= 0.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0610 YY= -35.7976 ZZ= -44.8227 XY= 0.1698 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8328 YY= 3.0962 ZZ= -5.9289 XY= 0.1698 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2792 YYY= 1.3877 ZZZ= 0.0000 XYY= -0.2876 XXY= -1.3885 XXZ= 0.0000 XZZ= -2.0082 YZZ= 0.9898 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5419 YYYY= -267.2907 ZZZZ= -435.2693 XXXY= -44.7513 XXXZ= 0.0000 YYYX= -41.7360 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2825 XXZZ= -83.8691 YYZZ= -108.6216 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0010 N-N= 2.288230228745D+02 E-N=-9.959912246769D+02 KE= 2.312133615907D+02 Exact polarizability: 54.977 9.452 69.603 0.000 0.000 63.758 Approx polarizability: 52.752 10.504 69.008 0.000 0.000 59.571 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041642 0.000013935 -0.000020281 2 6 -0.000078099 0.000000398 -0.000114172 3 6 0.000017178 -0.000010929 0.000035992 4 6 0.000017178 -0.000010929 -0.000035992 5 6 -0.000078099 0.000000398 0.000114172 6 6 0.000041642 0.000013935 0.000020281 7 1 -0.000006952 0.000006052 -0.000021556 8 1 0.000009427 -0.000007462 0.000047472 9 1 0.000009427 -0.000007462 -0.000047472 10 1 0.000011301 -0.000010591 0.000033470 11 1 -0.000006952 0.000006052 0.000021556 12 1 0.000011301 -0.000010591 -0.000033470 13 1 -0.000010607 0.000009286 -0.000015241 14 1 0.000016110 -0.000000690 -0.000003349 15 1 0.000016110 -0.000000690 0.000003349 16 1 -0.000010607 0.000009286 0.000015241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114172 RMS 0.000034275 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 0.2908 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 0.701993 1.002888 1.049120 2 6 0 -0.366936 0.172784 1.389945 3 6 0 -0.364126 -1.161641 1.091132 4 6 0 -0.364126 -1.161641 -1.091132 5 6 0 -0.366936 0.172784 -1.389945 6 6 0 0.701993 1.002888 -1.049120 7 1 0 0.638922 2.051548 1.275536 8 1 0 -1.318475 0.643994 1.566453 9 1 0 -1.318475 0.643994 -1.566453 10 1 0 1.696611 0.598156 -1.110991 11 1 0 0.638922 2.051548 -1.275536 12 1 0 1.696611 0.598156 1.110991 13 1 0 -1.235747 -1.760092 1.277430 14 1 0 0.564811 -1.700675 1.081936 15 1 0 0.564811 -1.700675 -1.081936 16 1 0 -1.235747 -1.760092 -1.277430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395651 0.000000 3 C 2.413205 1.367475 0.000000 4 C 3.225286 2.817169 2.182265 0.000000 5 C 2.789394 2.779890 2.817169 1.367475 0.000000 6 C 2.098239 2.789394 3.225286 2.413205 1.395651 7 H 1.074678 2.134149 3.371156 4.114828 3.412667 8 H 2.116301 1.076392 2.096909 3.351695 3.141298 9 H 3.324502 3.141298 3.351695 2.096909 1.076392 10 H 2.412292 3.270145 3.491828 2.709965 2.125319 11 H 2.551018 3.412667 4.114828 3.371156 2.134149 12 H 1.075593 2.125319 2.709965 3.491828 3.270145 13 H 3.382458 2.122146 1.073580 2.593830 3.406719 14 H 2.707240 2.114917 1.074042 2.423986 3.238549 15 H 3.445210 3.238549 2.423986 1.074042 2.114917 16 H 4.098991 3.406719 2.593830 1.073580 2.122146 6 7 8 9 10 6 C 0.000000 7 H 2.551018 0.000000 8 H 3.324502 2.428424 0.000000 9 H 2.116301 3.726864 3.132905 0.000000 10 H 1.075593 2.987736 4.032561 3.049638 0.000000 11 H 1.074678 2.551072 3.726864 2.428424 1.805029 12 H 2.412292 1.805029 3.049638 4.032561 2.221982 13 H 4.098991 4.247704 2.422810 3.724801 4.456973 14 H 3.445210 3.757946 3.046145 4.007269 3.372614 15 H 2.707240 4.431969 4.007269 3.046145 2.562506 16 H 3.382458 4.955867 3.724801 2.422810 3.766664 11 12 13 14 15 11 H 0.000000 12 H 2.987736 0.000000 13 H 4.955867 3.766664 0.000000 14 H 4.431969 2.562506 1.812114 0.000000 15 H 3.757946 3.372614 2.968526 2.163872 0.000000 16 H 4.247704 4.456973 2.554859 2.968526 1.812114 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): 4.5347248 3.7574729 2.3795660 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8199998248 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 12398546 trying DSYEV. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.603913343 A.U. after 11 cycles Convg = 0.4499D-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= 2.68D+01 3.97D+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= 7.35D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.97D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-09 5.09D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.03D-12 2.72D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.76D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 62.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002438320 0.001373233 -0.012704893 2 6 -0.002150212 -0.002933609 -0.000210279 3 6 0.000299244 0.001125420 0.011958919 4 6 0.000299244 0.001125420 -0.011958919 5 6 -0.002150212 -0.002933609 0.000210279 6 6 0.002438320 0.001373233 0.012704893 7 1 0.000044411 -0.000166037 -0.000071343 8 1 -0.000039923 -0.000136832 0.000150280 9 1 -0.000039923 -0.000136832 -0.000150280 10 1 -0.000231769 0.000266222 -0.000647436 11 1 0.000044411 -0.000166037 0.000071343 12 1 -0.000231770 0.000266222 0.000647436 13 1 -0.000013833 0.000087110 0.000102636 14 1 -0.000346237 0.000384494 -0.000642301 15 1 -0.000346237 0.000384494 0.000642301 16 1 -0.000013833 0.000087110 -0.000102636 ------------------------------------------------------------------- Cartesian Forces: Max 0.012704893 RMS 0.003698034 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 = 0.29077 NET REACTION COORDINATE UP TO THIS POINT = 0.29077 # 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 0.705307 1.005217 1.027187 2 6 0 -0.370231 0.167540 1.389507 3 6 0 -0.364111 -1.158974 1.111381 4 6 0 -0.364111 -1.158974 -1.111381 5 6 0 -0.370231 0.167540 -1.389507 6 6 0 0.705307 1.005217 -1.027187 7 1 0 0.640326 2.049934 1.274129 8 1 0 -1.319665 0.641653 1.568910 9 1 0 -1.319665 0.641653 -1.568910 10 1 0 1.698278 0.600900 -1.124220 11 1 0 0.640326 2.049934 -1.274129 12 1 0 1.698278 0.600900 1.124220 13 1 0 -1.237127 -1.759950 1.280154 14 1 0 0.563914 -1.696638 1.068639 15 1 0 0.563914 -1.696638 -1.068639 16 1 0 -1.237127 -1.759950 -1.280154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410589 0.000000 3 C 2.415464 1.355371 0.000000 4 C 3.225036 2.830922 2.222763 0.000000 5 C 2.774689 2.779014 2.830922 1.355371 0.000000 6 C 2.054375 2.774689 3.225036 2.415464 1.410589 7 H 1.075471 2.139614 3.366375 4.122700 3.414615 8 H 2.127476 1.076287 2.089180 3.367388 3.142999 9 H 3.312463 3.142999 3.367388 2.089180 1.076287 10 H 2.403751 3.284107 3.514047 2.711231 2.130002 11 H 2.528184 3.414615 4.122700 3.366375 2.139614 12 H 1.076512 2.130002 2.711231 3.514047 3.284107 13 H 3.388686 2.116291 1.073226 2.615869 3.404970 14 H 2.705870 2.109679 1.073378 2.429568 3.223394 15 H 3.422353 3.223394 2.429568 1.073378 2.109679 16 H 4.091824 3.404970 2.615869 1.073226 2.116291 6 7 8 9 10 6 C 0.000000 7 H 2.528184 0.000000 8 H 3.312463 2.431403 0.000000 9 H 2.127476 3.729302 3.137820 0.000000 10 H 1.076512 2.995170 4.045070 3.050801 0.000000 11 H 1.075471 2.548259 3.729302 2.431403 1.800398 12 H 2.403751 1.800398 3.050801 4.045070 2.248441 13 H 4.091824 4.247363 2.420308 3.727154 4.468919 14 H 3.422353 3.752982 3.043969 3.996516 3.372550 15 H 2.705870 4.419413 3.996516 3.043969 2.562919 16 H 3.388686 4.956251 3.727154 2.420308 3.770217 11 12 13 14 15 11 H 0.000000 12 H 2.995170 0.000000 13 H 4.956251 3.770217 0.000000 14 H 4.419413 2.562919 1.814524 0.000000 15 H 3.752982 3.372550 2.960504 2.137277 0.000000 16 H 4.247363 4.468919 2.560309 2.960504 1.814524 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): 4.5316483 3.7580789 2.3790904 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8065328838 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.607033735 A.U. after 10 cycles Convg = 0.9189D-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= 2.66D+01 3.78D+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= 7.87D-01 1.86D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-07 1.11D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-09 5.52D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-12 2.96D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-14 1.77D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 61.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003788861 0.002311210 -0.023696023 2 6 -0.003422652 -0.004703111 -0.000444021 3 6 0.000250917 0.001882508 0.021462093 4 6 0.000250917 0.001882508 -0.021462093 5 6 -0.003422652 -0.004703111 0.000444021 6 6 0.003788860 0.002311210 0.023696023 7 1 0.000100515 -0.000245814 -0.000226552 8 1 -0.000091660 -0.000202679 0.000232060 9 1 -0.000091660 -0.000202679 -0.000232060 10 1 -0.000195411 0.000393335 -0.001106589 11 1 0.000100515 -0.000245814 0.000226552 12 1 -0.000195411 0.000393335 0.001106589 13 1 -0.000047182 0.000041431 0.000401321 14 1 -0.000383387 0.000523120 -0.001075124 15 1 -0.000383387 0.000523120 0.001075124 16 1 -0.000047182 0.000041431 -0.000401321 ------------------------------------------------------------------- Cartesian Forces: Max 0.023696023 RMS 0.006717024 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 0.58146 # 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 0.708535 1.007393 1.004658 2 6 0 -0.373359 0.163181 1.388956 3 6 0 -0.364085 -1.157064 1.131407 4 6 0 -0.364085 -1.157064 -1.131407 5 6 0 -0.373359 0.163181 -1.388956 6 6 0 0.708535 1.007393 -1.004658 7 1 0 0.641490 2.048131 1.270977 8 1 0 -1.320723 0.639813 1.571796 9 1 0 -1.320723 0.639813 -1.571796 10 1 0 1.699014 0.604008 -1.136107 11 1 0 0.641490 2.048131 -1.270977 12 1 0 1.699014 0.604008 1.136107 13 1 0 -1.238030 -1.760126 1.285818 14 1 0 0.562466 -1.692683 1.057007 15 1 0 0.562466 -1.692683 -1.057007 16 1 0 -1.238030 -1.760126 -1.285818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425087 0.000000 3 C 2.418977 1.345163 0.000000 4 C 3.224618 2.845236 2.262815 0.000000 5 C 2.759091 2.777913 2.845236 1.345163 0.000000 6 C 2.009317 2.759091 3.224618 2.418977 1.425087 7 H 1.076363 2.144032 3.362132 4.129880 3.414411 8 H 2.138843 1.076154 2.082754 3.383967 3.144954 9 H 3.300170 3.144954 3.383967 2.082754 1.076154 10 H 2.393040 3.296210 3.535445 2.712522 2.133774 11 H 2.503227 3.414411 4.129880 3.362132 2.144032 12 H 1.077519 2.133774 2.712522 3.535445 3.296210 13 H 3.395191 2.111255 1.072989 2.640160 3.406051 14 H 2.704531 2.104801 1.072809 2.436091 3.209787 15 H 3.400325 3.209787 2.436091 1.072809 2.104801 16 H 4.085897 3.406051 2.640160 1.072989 2.111255 6 7 8 9 10 6 C 0.000000 7 H 2.503227 0.000000 8 H 3.300170 2.433954 0.000000 9 H 2.138843 3.730281 3.143592 0.000000 10 H 1.077519 2.999650 4.056209 3.051216 0.000000 11 H 1.076363 2.541954 3.730281 2.433954 1.795004 12 H 2.393040 1.795004 3.051216 4.056209 2.272213 13 H 4.085897 4.246838 2.418331 3.732627 4.481191 14 H 3.400325 3.747762 3.041701 3.987172 3.372874 15 H 2.704531 4.406750 3.987172 3.041701 2.563746 16 H 3.395191 4.957077 3.732627 2.418331 3.773297 11 12 13 14 15 11 H 0.000000 12 H 2.999650 0.000000 13 H 4.957077 3.773297 0.000000 14 H 4.406750 2.563746 1.816229 0.000000 15 H 3.747762 3.372874 2.955530 2.114014 0.000000 16 H 4.246838 4.481191 2.571636 2.955530 1.816229 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): 4.5273362 3.7585295 2.3782061 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7884492947 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.611657847 A.U. after 11 cycles Convg = 0.3614D-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= 2.62D+01 3.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-01 1.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-03 2.02D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.99D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-07 9.32D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-09 6.30D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-12 3.10D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-14 1.97D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 60.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004599720 0.002754813 -0.031728122 2 6 -0.004185129 -0.004955222 -0.000953514 3 6 0.000265741 0.001623231 0.027682631 4 6 0.000265741 0.001623231 -0.027682631 5 6 -0.004185129 -0.004955222 0.000953514 6 6 0.004599720 0.002754813 0.031728122 7 1 0.000111687 -0.000288111 -0.000543647 8 1 -0.000099999 -0.000193151 0.000401274 9 1 -0.000099999 -0.000193151 -0.000401274 10 1 -0.000226262 0.000490581 -0.001197420 11 1 0.000111687 -0.000288111 0.000543647 12 1 -0.000226262 0.000490581 0.001197420 13 1 -0.000041859 -0.000015817 0.000891160 14 1 -0.000423900 0.000583676 -0.001185864 15 1 -0.000423900 0.000583676 0.001185864 16 1 -0.000041859 -0.000015817 -0.000891160 ------------------------------------------------------------------- Cartesian Forces: Max 0.031728122 RMS 0.008785595 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 0.87214 # 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 0.711558 1.009312 0.981598 2 6 0 -0.376257 0.159835 1.388122 3 6 0 -0.364021 -1.155924 1.151206 4 6 0 -0.364021 -1.155924 -1.151206 5 6 0 -0.376257 0.159835 -1.388122 6 6 0 0.711558 1.009312 -0.981598 7 1 0 0.642385 2.046277 1.265320 8 1 0 -1.321470 0.638622 1.575575 9 1 0 -1.321470 0.638622 -1.575575 10 1 0 1.698881 0.607348 -1.145516 11 1 0 0.642385 2.046277 -1.265320 12 1 0 1.698881 0.607348 1.145516 13 1 0 -1.238440 -1.760653 1.295089 14 1 0 0.560614 -1.689042 1.047569 15 1 0 0.560614 -1.689042 -1.047569 16 1 0 -1.238440 -1.760653 -1.295089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438825 0.000000 3 C 2.423610 1.336974 0.000000 4 C 3.223968 2.859992 2.302412 0.000000 5 C 2.742357 2.776243 2.859992 1.336974 0.000000 6 C 1.963195 2.742357 3.223968 2.423610 1.438825 7 H 1.077301 2.147411 3.358566 4.136006 3.411312 8 H 2.150215 1.076012 2.077785 3.401828 3.147406 9 H 3.287818 3.147406 3.401828 2.077785 1.076012 10 H 2.379284 3.305418 3.555225 2.713803 2.136662 11 H 2.475625 3.411312 4.136006 3.358566 2.147411 12 H 1.078541 2.136662 2.713803 3.555225 3.305418 13 H 3.401981 2.107199 1.072850 2.667333 3.410462 14 H 2.703378 2.100488 1.072336 2.444131 3.198228 15 H 3.379559 3.198228 2.444131 1.072336 2.100488 16 H 4.081483 3.410462 2.667333 1.072850 2.107199 6 7 8 9 10 6 C 0.000000 7 H 2.475625 0.000000 8 H 3.287818 2.436078 0.000000 9 H 2.150215 3.729465 3.151151 0.000000 10 H 1.078541 2.999805 4.065444 3.050975 0.000000 11 H 1.077301 2.530641 3.729465 2.436078 1.789149 12 H 2.379284 1.789149 3.050975 4.065444 2.291032 13 H 4.081483 4.246304 2.417040 3.742209 4.493533 14 H 3.379559 3.742554 3.039580 3.980094 3.373230 15 H 2.703378 4.394173 3.980094 3.039580 2.564889 16 H 3.401981 4.958418 3.742209 2.417040 3.775931 11 12 13 14 15 11 H 0.000000 12 H 2.999805 0.000000 13 H 4.958418 3.775931 0.000000 14 H 4.394173 2.564889 1.817413 0.000000 15 H 3.742554 3.373230 2.954619 2.095139 0.000000 16 H 4.246304 4.493533 2.590178 2.954619 1.817413 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): 4.5220816 3.7590031 2.3770985 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7713338736 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.617223508 A.U. after 11 cycles Convg = 0.3455D-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= 2.57D+01 3.19D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.90D-03 2.14D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-07 9.31D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 6.69D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-12 3.58D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 2.38D-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 0.004723600 0.002679665 -0.036542102 2 6 -0.004320846 -0.004155721 -0.001580169 3 6 0.000311801 0.000873452 0.030971059 4 6 0.000311801 0.000873452 -0.030971059 5 6 -0.004320846 -0.004155721 0.001580169 6 6 0.004723600 0.002679665 0.036542102 7 1 0.000091371 -0.000300895 -0.000961805 8 1 -0.000064669 -0.000116173 0.000560595 9 1 -0.000064669 -0.000116173 -0.000560595 10 1 -0.000286848 0.000546355 -0.000997834 11 1 0.000091371 -0.000300895 0.000961805 12 1 -0.000286848 0.000546355 0.000997834 13 1 0.000000243 -0.000083006 0.001520792 14 1 -0.000454652 0.000556323 -0.001041329 15 1 -0.000454652 0.000556323 0.001041329 16 1 0.000000243 -0.000083006 -0.001520792 ------------------------------------------------------------------- Cartesian Forces: Max 0.036542102 RMS 0.009937249 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 1.16281 # 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 0.714267 1.010899 0.958236 2 6 0 -0.378856 0.157469 1.386951 3 6 0 -0.363910 -1.155438 1.170804 4 6 0 -0.363910 -1.155438 -1.170804 5 6 0 -0.378856 0.157469 -1.386951 6 6 0 0.714267 1.010899 -0.958236 7 1 0 0.642967 2.044470 1.256898 8 1 0 -1.321768 0.638221 1.580126 9 1 0 -1.321768 0.638221 -1.580126 10 1 0 1.698009 0.610821 -1.152016 11 1 0 0.642967 2.044470 -1.256898 12 1 0 1.698009 0.610821 1.152016 13 1 0 -1.238316 -1.761520 1.308525 14 1 0 0.558433 -1.685950 1.040576 15 1 0 0.558433 -1.685950 -1.040576 16 1 0 -1.238316 -1.761520 -1.308525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451571 0.000000 3 C 2.429129 1.330664 0.000000 4 C 3.223087 2.875075 2.341607 0.000000 5 C 2.724548 2.773902 2.875075 1.330664 0.000000 6 C 1.916471 2.724548 3.223087 2.429129 1.451571 7 H 1.078217 2.149839 3.355686 4.140887 3.405118 8 H 2.161268 1.075883 2.074187 3.420866 3.150199 9 H 3.275303 3.150199 3.420866 2.074187 1.075883 10 H 2.362408 3.311381 3.573048 2.715057 2.138712 11 H 2.445438 3.405118 4.140887 3.355686 2.149839 12 H 1.079519 2.138712 2.715057 3.573048 3.311381 13 H 3.409046 2.104125 1.072795 2.697961 3.418593 14 H 2.702603 2.096826 1.071970 2.454050 3.188980 15 H 3.360436 3.188980 2.454050 1.071970 2.096826 16 H 4.078859 3.418593 2.697961 1.072795 2.104125 6 7 8 9 10 6 C 0.000000 7 H 2.445438 0.000000 8 H 3.275303 2.437662 0.000000 9 H 2.161268 3.726450 3.160253 0.000000 10 H 1.079519 2.995217 4.072395 3.050096 0.000000 11 H 1.078217 2.513795 3.726450 2.437662 1.783105 12 H 2.362408 1.783105 3.050096 4.072395 2.304031 13 H 4.078859 4.245875 2.416504 3.756332 4.506025 14 H 3.360436 3.737644 3.037770 3.975552 3.373611 15 H 2.702603 4.381960 3.975552 3.037770 2.566361 16 H 3.409046 4.960462 3.756332 2.416504 3.778161 11 12 13 14 15 11 H 0.000000 12 H 2.995217 0.000000 13 H 4.960462 3.778161 0.000000 14 H 4.381960 2.566361 1.818190 0.000000 15 H 3.737644 3.373611 2.958428 2.081153 0.000000 16 H 4.245875 4.506025 2.617050 2.958428 1.818190 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): 4.5164595 3.7592425 2.3758092 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7607243561 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.623255066 A.U. after 11 cycles Convg = 0.2987D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D+01 2.87D+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= 8.27D-01 1.71D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.54D-03 2.26D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.09D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-07 8.29D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 6.64D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-12 3.66D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-14 2.31D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 58.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004303064 0.002223457 -0.038453426 2 6 -0.003992187 -0.002915028 -0.002242436 3 6 0.000384081 0.000093446 0.032115625 4 6 0.000384081 0.000093446 -0.032115625 5 6 -0.003992187 -0.002915028 0.002242436 6 6 0.004303064 0.002223457 0.038453426 7 1 0.000051794 -0.000287269 -0.001380388 8 1 0.000004358 -0.000001535 0.000680131 9 1 0.000004358 -0.000001535 -0.000680131 10 1 -0.000343385 0.000562387 -0.000630863 11 1 0.000051794 -0.000287269 0.001380388 12 1 -0.000343385 0.000562387 0.000630863 13 1 0.000064999 -0.000137439 0.002191529 14 1 -0.000472723 0.000461981 -0.000748463 15 1 -0.000472723 0.000461981 0.000748463 16 1 0.000064999 -0.000137439 -0.002191529 ------------------------------------------------------------------- Cartesian Forces: Max 0.038453426 RMS 0.010352672 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 1.45348 # 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 0.716578 1.012099 0.934877 2 6 0 -0.381113 0.155966 1.385412 3 6 0 -0.363735 -1.155432 1.190286 4 6 0 -0.363735 -1.155432 -1.190286 5 6 0 -0.381113 0.155966 -1.385412 6 6 0 0.716578 1.012099 -0.934877 7 1 0 0.643205 2.042770 1.245841 8 1 0 -1.321497 0.638684 1.585301 9 1 0 -1.321497 0.638684 -1.585301 10 1 0 1.696564 0.614332 -1.155495 11 1 0 0.643205 2.042770 -1.245841 12 1 0 1.696564 0.614332 1.155495 13 1 0 -1.237629 -1.762618 1.326478 14 1 0 0.555961 -1.683593 1.036107 15 1 0 0.555961 -1.683593 -1.036107 16 1 0 -1.237629 -1.762618 -1.326478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463172 0.000000 3 C 2.435262 1.325948 0.000000 4 C 3.222046 2.890378 2.380572 0.000000 5 C 2.705851 2.770825 2.890378 1.325948 0.000000 6 C 1.869753 2.705851 3.222046 2.435262 1.463172 7 H 1.079058 2.151450 3.353432 4.144531 3.395991 8 H 2.171690 1.075776 2.071761 3.440936 3.153170 9 H 3.262589 3.153170 3.440936 2.071761 1.075776 10 H 2.342701 3.314069 3.588814 2.716267 2.140024 11 H 2.413130 3.395991 4.144531 3.353432 2.151450 12 H 1.080400 2.140024 2.716267 3.588814 3.314069 13 H 3.416333 2.101917 1.072807 2.732484 3.430588 14 H 2.702370 2.093824 1.071712 2.466094 3.182112 15 H 3.343251 3.182112 2.466094 1.071712 2.093824 16 H 4.078199 3.430588 2.732484 1.072807 2.101917 6 7 8 9 10 6 C 0.000000 7 H 2.413130 0.000000 8 H 3.262589 2.438595 0.000000 9 H 2.171690 3.721140 3.170603 0.000000 10 H 1.080400 2.986037 4.076917 3.048609 0.000000 11 H 1.079058 2.491683 3.721140 2.438595 1.777122 12 H 2.342701 1.777122 3.048609 4.076917 2.310990 13 H 4.078199 4.245588 2.416665 3.775148 4.518802 14 H 3.343251 3.733281 3.036352 3.973613 3.374100 15 H 2.702370 4.370433 3.973613 3.036352 2.568207 16 H 3.416333 4.963400 3.775148 2.416665 3.780028 11 12 13 14 15 11 H 0.000000 12 H 2.986037 0.000000 13 H 4.963400 3.780028 0.000000 14 H 4.370433 2.568207 1.818661 0.000000 15 H 3.733281 3.374100 2.967325 2.072213 0.000000 16 H 4.245588 4.518802 2.652956 2.967325 1.818661 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): 4.5111374 3.7587555 2.3742983 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7614925897 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 12346391 trying DSYEV. SCF Done: E(RHF) = -231.629395801 A.U. after 11 cycles Convg = 0.2413D-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= 2.47D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-01 1.67D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-02 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.32D-07 8.18D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-09 6.64D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-12 3.51D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 2.22D-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 0.003542930 0.001560275 -0.037936268 2 6 -0.003401209 -0.001679503 -0.002847394 3 6 0.000478185 -0.000456547 0.031868136 4 6 0.000478185 -0.000456547 -0.031868136 5 6 -0.003401209 -0.001679503 0.002847394 6 6 0.003542930 0.001560275 0.037936268 7 1 0.000003555 -0.000259464 -0.001701949 8 1 0.000092116 0.000121351 0.000749953 9 1 0.000092116 0.000121351 -0.000749953 10 1 -0.000375455 0.000544103 -0.000225870 11 1 0.000003555 -0.000259464 0.001701949 12 1 -0.000375455 0.000544103 0.000225870 13 1 0.000140711 -0.000159073 0.002815890 14 1 -0.000480832 0.000328858 -0.000402757 15 1 -0.000480832 0.000328858 0.000402757 16 1 0.000140711 -0.000159073 -0.002815890 ------------------------------------------------------------------- Cartesian Forces: Max 0.037936268 RMS 0.010216760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0018491352 Current lowest Hessian eigenvalue = 0.0005949379 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 1.74415 # 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 0.718435 1.012884 0.911877 2 6 0 -0.383017 0.155171 1.383500 3 6 0 -0.363475 -1.155720 1.209820 4 6 0 -0.363475 -1.155720 -1.209820 5 6 0 -0.383017 0.155171 -1.383500 6 6 0 0.718435 1.012884 -0.911877 7 1 0 0.643074 2.041176 1.232639 8 1 0 -1.320568 0.640017 1.590961 9 1 0 -1.320568 0.640017 -1.590961 10 1 0 1.694713 0.617792 -1.156176 11 1 0 0.643074 2.041176 -1.232639 12 1 0 1.694713 0.617792 1.156176 13 1 0 -1.236358 -1.763751 1.349177 14 1 0 0.553201 -1.682096 1.034120 15 1 0 0.553201 -1.682096 -1.034120 16 1 0 -1.236358 -1.763751 -1.349177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473531 0.000000 3 C 2.441750 1.322491 0.000000 4 C 3.221020 2.905878 2.419640 0.000000 5 C 2.686563 2.766999 2.905878 1.322491 0.000000 6 C 1.823755 2.686563 3.221020 2.441750 1.473531 7 H 1.079793 2.152356 3.351687 4.147155 3.384385 8 H 2.181219 1.075694 2.070258 3.461947 3.156184 9 H 3.249733 3.156184 3.461947 2.070258 1.075694 10 H 2.320789 3.313749 3.602696 2.717418 2.140714 11 H 2.379499 3.384385 4.147155 3.351687 2.152356 12 H 1.081156 2.140714 2.717418 3.602696 3.313749 13 H 3.423762 2.100388 1.072868 2.771298 3.446444 14 H 2.702806 2.091439 1.071558 2.480450 3.177567 15 H 3.328231 3.177567 2.480450 1.071558 2.091439 16 H 4.079618 3.446444 2.771298 1.072868 2.100388 6 7 8 9 10 6 C 0.000000 7 H 2.379499 0.000000 8 H 3.249733 2.438756 0.000000 9 H 2.181219 3.713739 3.181923 0.000000 10 H 1.081156 2.972946 4.079115 3.046547 0.000000 11 H 1.079793 2.465279 3.713739 2.438756 1.771388 12 H 2.320789 1.771388 3.046547 4.079115 2.312352 13 H 4.079618 4.245388 2.417365 3.798632 4.532077 14 H 3.328231 3.729644 3.035340 3.974200 3.374897 15 H 2.702806 4.359934 3.974200 3.035340 2.570493 16 H 3.423762 4.967445 3.798632 2.417365 3.781557 11 12 13 14 15 11 H 0.000000 12 H 2.972946 0.000000 13 H 4.967445 3.781557 0.000000 14 H 4.359934 2.570493 1.818914 0.000000 15 H 3.729644 3.374897 2.981491 2.068239 0.000000 16 H 4.245388 4.532077 2.698354 2.981491 1.818914 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): 4.5067575 3.7567601 2.3724024 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7749382709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.635383665 A.U. after 11 cycles Convg = 0.1997D-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= 2.44D+01 2.58D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.18D-01 1.67D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-02 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.07D-05 1.41D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-07 8.49D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-09 6.76D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-12 3.28D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-14 2.16D-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 0.002630272 0.000834822 -0.035428778 2 6 -0.002711020 -0.000669680 -0.003301856 3 6 0.000588343 -0.000708527 0.030781629 4 6 0.000588343 -0.000708527 -0.030781629 5 6 -0.002711020 -0.000669680 0.003301856 6 6 0.002630272 0.000834822 0.035428778 7 1 -0.000046219 -0.000230653 -0.001862141 8 1 0.000182456 0.000230632 0.000772063 9 1 0.000182456 0.000230632 -0.000772063 10 1 -0.000380116 0.000498414 0.000120493 11 1 -0.000046219 -0.000230653 0.001862141 12 1 -0.000380116 0.000498414 -0.000120493 13 1 0.000218888 -0.000137682 0.003332834 14 1 -0.000482605 0.000182673 -0.000065582 15 1 -0.000482605 0.000182673 0.000065582 16 1 0.000218889 -0.000137682 -0.003332834 ------------------------------------------------------------------- Cartesian Forces: Max 0.035428778 RMS 0.009673695 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 2.03482 # 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 0.719811 1.013239 0.889657 2 6 0 -0.384577 0.154932 1.381240 3 6 0 -0.363105 -1.156138 1.229668 4 6 0 -0.363105 -1.156138 -1.229668 5 6 0 -0.384577 0.154932 -1.381240 6 6 0 0.719811 1.013239 -0.889657 7 1 0 0.642548 2.039635 1.218041 8 1 0 -1.318933 0.642187 1.596997 9 1 0 -1.318933 0.642187 -1.596997 10 1 0 1.692594 0.621106 -1.154537 11 1 0 0.642548 2.039635 -1.218041 12 1 0 1.692594 0.621106 1.154537 13 1 0 -1.234473 -1.764666 1.376836 14 1 0 0.550124 -1.681540 1.034556 15 1 0 0.550124 -1.681540 -1.034556 16 1 0 -1.234473 -1.764666 -1.376836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482571 0.000000 3 C 2.448370 1.319978 0.000000 4 C 3.220318 2.921679 2.459335 0.000000 5 C 2.667085 2.762481 2.921679 1.319978 0.000000 6 C 1.779315 2.667085 3.220318 2.448370 1.482571 7 H 1.080414 2.152608 3.350290 4.149167 3.370958 8 H 2.189631 1.075634 2.069423 3.483907 3.159167 9 H 3.236913 3.159167 3.483907 2.069423 1.075634 10 H 2.297565 3.310910 3.615097 2.718482 2.140876 11 H 2.345603 3.370958 4.149167 3.350290 2.152608 12 H 1.081775 2.140876 2.718482 3.615097 3.310910 13 H 3.431229 2.099334 1.072962 2.814862 3.466146 14 H 2.704001 2.089614 1.071496 2.497347 3.175274 15 H 3.315603 3.175274 2.497347 1.071496 2.089614 16 H 4.083256 3.466146 2.814862 1.072962 2.099334 6 7 8 9 10 6 C 0.000000 7 H 2.345603 0.000000 8 H 3.236913 2.438006 0.000000 9 H 2.189631 3.704687 3.193993 0.000000 10 H 1.081775 2.957017 4.079299 3.043930 0.000000 11 H 1.080414 2.436083 3.704687 2.438006 1.766028 12 H 2.297565 1.766028 3.043930 4.079299 2.309074 13 H 4.083256 4.245131 2.418377 3.826716 4.546150 14 H 3.315603 3.726842 3.034703 3.977204 3.376321 15 H 2.704001 4.350848 3.977204 3.034703 2.573288 16 H 3.431229 4.972857 3.826716 2.418377 3.782730 11 12 13 14 15 11 H 0.000000 12 H 2.957017 0.000000 13 H 4.972857 3.782730 0.000000 14 H 4.350848 2.573288 1.819026 0.000000 15 H 3.726842 3.376321 3.001085 2.069111 0.000000 16 H 4.245131 4.546150 2.753672 3.001085 1.819026 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): 4.5038775 3.7521220 2.3698010 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7964953993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.641021390 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= 2.41D+01 2.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.13D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-02 2.33D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.13D-05 1.45D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-07 9.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-09 6.91D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-12 3.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-14 2.19D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001709221 0.000151591 -0.031305401 2 6 -0.002035712 0.000047556 -0.003520211 3 6 0.000705154 -0.000703703 0.029207210 4 6 0.000705154 -0.000703703 -0.029207210 5 6 -0.002035712 0.000047556 0.003520211 6 6 0.001709221 0.000151591 0.031305401 7 1 -0.000092315 -0.000208305 -0.001836904 8 1 0.000260845 0.000313060 0.000753553 9 1 0.000260845 0.000313060 -0.000753553 10 1 -0.000362157 0.000430685 0.000353342 11 1 -0.000092315 -0.000208305 0.001836904 12 1 -0.000362157 0.000430685 -0.000353342 13 1 0.000294113 -0.000073180 0.003704989 14 1 -0.000479149 0.000042297 0.000233482 15 1 -0.000479149 0.000042297 -0.000233482 16 1 0.000294114 -0.000073180 -0.003704989 ------------------------------------------------------------------- Cartesian Forces: Max 0.031305401 RMS 0.008832399 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 2.32548 # 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 0.720697 1.013166 0.868748 2 6 0 -0.385823 0.155117 1.378711 3 6 0 -0.362596 -1.156550 1.250178 4 6 0 -0.362596 -1.156550 -1.250178 5 6 0 -0.385823 0.155117 -1.378711 6 6 0 0.720697 1.013166 -0.868748 7 1 0 0.641602 2.038064 1.202984 8 1 0 -1.316591 0.645133 1.603327 9 1 0 -1.316591 0.645133 -1.603327 10 1 0 1.690308 0.624156 -1.151236 11 1 0 0.641602 2.038064 -1.202984 12 1 0 1.690308 0.624156 1.151236 13 1 0 -1.231933 -1.765061 1.409722 14 1 0 0.546692 -1.681985 1.037438 15 1 0 0.546692 -1.681985 -1.037438 16 1 0 -1.231933 -1.765061 -1.409722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490200 0.000000 3 C 2.454930 1.318154 0.000000 4 C 3.220410 2.938038 2.500357 0.000000 5 C 2.647962 2.757422 2.938038 1.318154 0.000000 6 C 1.737495 2.647962 3.220410 2.454930 1.490200 7 H 1.080919 2.152201 3.349060 4.151142 3.356522 8 H 2.196724 1.075591 2.069029 3.506945 3.162119 9 H 3.224460 3.162119 3.506945 2.069029 1.075591 10 H 2.274161 3.306199 3.626586 2.719397 2.140575 11 H 2.312735 3.356522 4.151142 3.349060 2.152201 12 H 1.082255 2.140575 2.719397 3.626586 3.306199 13 H 3.438598 2.098558 1.073073 2.863756 3.489748 14 H 2.706025 2.088299 1.071515 2.517157 3.175265 15 H 3.305701 3.175265 2.517157 1.071515 2.088299 16 H 4.089343 3.489748 2.863756 1.073073 2.098558 6 7 8 9 10 6 C 0.000000 7 H 2.312735 0.000000 8 H 3.224460 2.436196 0.000000 9 H 2.196724 3.694612 3.206654 0.000000 10 H 1.082255 2.939604 4.077928 3.040768 0.000000 11 H 1.080919 2.405968 3.694612 2.436196 1.761136 12 H 2.274161 1.761136 3.040768 4.077928 2.302472 13 H 4.089343 4.244600 2.419439 3.859360 4.561399 14 H 3.305701 3.724940 3.034391 3.982580 3.378823 15 H 2.706025 4.343647 3.982580 3.034391 2.576644 16 H 3.438598 4.979972 3.859360 2.419439 3.783473 11 12 13 14 15 11 H 0.000000 12 H 2.939604 0.000000 13 H 4.979972 3.783473 0.000000 14 H 4.343647 2.576644 1.819067 0.000000 15 H 3.724940 3.378823 3.026384 2.074877 0.000000 16 H 4.244600 4.561399 2.819444 3.026384 1.819067 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): 4.5029555 3.7432817 2.3659855 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8137465445 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.646161761 A.U. after 11 cycles Convg = 0.1994D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D+01 2.54D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.07D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-02 2.31D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.18D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-07 9.56D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.16D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.75D-12 3.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-14 2.30D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000883641 -0.000418201 -0.025947120 2 6 -0.001451661 0.000480130 -0.003428528 3 6 0.000814942 -0.000523347 0.027344765 4 6 0.000814942 -0.000523347 -0.027344765 5 6 -0.001451661 0.000480130 0.003428528 6 6 0.000883641 -0.000418201 0.025947120 7 1 -0.000129483 -0.000192776 -0.001639198 8 1 0.000315319 0.000361991 0.000702822 9 1 0.000315319 0.000361991 -0.000702822 10 1 -0.000327418 0.000345050 0.000455116 11 1 -0.000129483 -0.000192776 0.001639198 12 1 -0.000327418 0.000345050 -0.000455116 13 1 0.000363159 0.000026672 0.003909866 14 1 -0.000468498 -0.000079518 0.000486145 15 1 -0.000468498 -0.000079518 -0.000486145 16 1 0.000363159 0.000026672 -0.003909866 ------------------------------------------------------------------- Cartesian Forces: Max 0.027344765 RMS 0.007790903 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 2.61611 # 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 0.721101 1.012673 0.849850 2 6 0 -0.386802 0.155608 1.376072 3 6 0 -0.361911 -1.156846 1.271752 4 6 0 -0.361911 -1.156846 -1.271752 5 6 0 -0.386802 0.155608 -1.376072 6 6 0 0.721101 1.012673 -0.849850 7 1 0 0.640234 2.036387 1.188547 8 1 0 -1.313602 0.648764 1.609882 9 1 0 -1.313602 0.648764 -1.609882 10 1 0 1.687940 0.626778 -1.147055 11 1 0 0.640234 2.036387 -1.188547 12 1 0 1.687940 0.626778 1.147055 13 1 0 -1.228680 -1.764598 1.448082 14 1 0 0.542880 -1.683478 1.042953 15 1 0 0.542880 -1.683478 -1.042953 16 1 0 -1.228680 -1.764598 -1.448082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496302 0.000000 3 C 2.461246 1.316829 0.000000 4 C 3.221944 2.955355 2.543503 0.000000 5 C 2.629969 2.752144 2.955355 1.316829 0.000000 6 C 1.699700 2.629969 3.221944 2.461246 1.496302 7 H 1.081317 2.151115 3.347828 4.153806 3.342065 8 H 2.202293 1.075559 2.068882 3.531254 3.165135 9 H 3.212900 3.165135 3.531254 2.068882 1.075559 10 H 2.251960 3.300413 3.637833 2.720065 2.139861 11 H 2.282453 3.342065 4.153806 3.347828 2.151115 12 H 1.082599 2.139861 2.720065 3.637833 3.300413 13 H 3.445687 2.097888 1.073192 2.918586 3.517356 14 H 2.708926 2.087466 1.071605 2.540442 3.177771 15 H 3.299045 3.177771 2.540442 1.071605 2.087466 16 H 4.098215 3.517356 2.918586 1.073192 2.097888 6 7 8 9 10 6 C 0.000000 7 H 2.282453 0.000000 8 H 3.212900 2.433207 0.000000 9 H 2.202293 3.684315 3.219764 0.000000 10 H 1.082599 2.922280 4.075590 3.037095 0.000000 11 H 1.081317 2.377094 3.684315 2.433207 1.756816 12 H 2.251960 1.756816 3.037095 4.075590 2.294110 13 H 4.098215 4.243545 2.420269 3.896494 4.578218 14 H 3.299045 3.723986 3.034351 3.990415 3.382985 15 H 2.708926 4.338948 3.990415 3.034351 2.580559 16 H 3.445687 4.989201 3.896494 2.420269 3.783644 11 12 13 14 15 11 H 0.000000 12 H 2.922280 0.000000 13 H 4.989201 3.783644 0.000000 14 H 4.338948 2.580559 1.819102 0.000000 15 H 3.723986 3.382985 3.057819 2.085906 0.000000 16 H 4.243545 4.578218 2.896163 3.057819 1.819102 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): 4.5043402 3.7282328 2.3602470 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8047262916 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.650711042 A.U. after 11 cycles Convg = 0.2147D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D+01 2.53D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.01D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-02 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-05 1.45D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-07 9.91D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-09 7.53D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-12 3.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-14 2.41D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225909 -0.000829542 -0.019866425 2 6 -0.001007905 0.000665375 -0.002974501 3 6 0.000900398 -0.000252564 0.025300272 4 6 0.000900398 -0.000252564 -0.025300272 5 6 -0.001007905 0.000665375 0.002974501 6 6 0.000225909 -0.000829542 0.019866425 7 1 -0.000151555 -0.000179631 -0.001314448 8 1 0.000336728 0.000375491 0.000628564 9 1 0.000336728 0.000375491 -0.000628564 10 1 -0.000280717 0.000246771 0.000438735 11 1 -0.000151555 -0.000179631 0.001314448 12 1 -0.000280717 0.000246771 -0.000438735 13 1 0.000423256 0.000147742 0.003933516 14 1 -0.000446113 -0.000173642 0.000694597 15 1 -0.000446113 -0.000173642 -0.000694598 16 1 0.000423256 0.000147742 -0.003933516 ------------------------------------------------------------------- Cartesian Forces: Max 0.025300272 RMS 0.006664109 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 = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 2.90664 # 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 0.721059 1.011789 0.833824 2 6 0 -0.387586 0.156295 1.373620 3 6 0 -0.361020 -1.156937 1.294715 4 6 0 -0.361020 -1.156937 -1.294715 5 6 0 -0.387586 0.156295 -1.373620 6 6 0 0.721059 1.011789 -0.833824 7 1 0 0.638512 2.034566 1.175887 8 1 0 -1.310143 0.652924 1.616560 9 1 0 -1.310143 0.652924 -1.616560 10 1 0 1.685574 0.628754 -1.142843 11 1 0 0.638512 2.034566 -1.175887 12 1 0 1.685574 0.628754 1.142843 13 1 0 -1.224678 -1.762942 1.491806 14 1 0 0.538737 -1.686016 1.051455 15 1 0 0.538737 -1.686016 -1.051455 16 1 0 -1.224678 -1.762942 -1.491806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500781 0.000000 3 C 2.467121 1.315869 0.000000 4 C 3.225669 2.974105 2.589430 0.000000 5 C 2.614148 2.747241 2.974105 1.315869 0.000000 6 C 1.667647 2.614148 3.225669 2.467121 1.500781 7 H 1.081616 2.149390 3.346472 4.157960 3.328778 8 H 2.206183 1.075533 2.068820 3.556958 3.168427 9 H 3.202959 3.168427 3.556958 2.068820 1.075533 10 H 2.232536 3.294510 3.649511 2.720351 2.138801 11 H 2.256507 3.328778 4.157960 3.346472 2.149390 12 H 1.082820 2.138801 2.720351 3.649511 3.294510 13 H 3.452240 2.097179 1.073309 2.979571 3.548924 14 H 2.712703 2.087097 1.071757 2.567879 3.183265 15 H 3.296311 3.183265 2.567879 1.071757 2.087097 16 H 4.110179 3.548924 2.979571 1.073309 2.097179 6 7 8 9 10 6 C 0.000000 7 H 2.256507 0.000000 8 H 3.202959 2.429071 0.000000 9 H 2.206183 3.674772 3.233120 0.000000 10 H 1.082820 2.906742 4.072985 3.033037 0.000000 11 H 1.081616 2.351773 3.674772 2.429071 1.753207 12 H 2.232536 1.753207 3.033037 4.072985 2.285685 13 H 4.110179 4.241739 2.420594 3.937721 4.596863 14 H 3.296311 3.723999 3.034525 4.000913 3.389446 15 H 2.712703 4.337480 4.000913 3.034525 2.584908 16 H 3.452240 5.000912 3.937721 2.420594 3.783061 11 12 13 14 15 11 H 0.000000 12 H 2.906742 0.000000 13 H 5.000912 3.783061 0.000000 14 H 4.337480 2.584908 1.819192 0.000000 15 H 3.723999 3.389446 3.095759 2.102910 0.000000 16 H 4.241739 4.596863 2.983612 3.095759 1.819192 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): 4.5082105 3.7047811 2.3517571 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7385877590 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.654643904 A.U. after 11 cycles Convg = 0.2252D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D+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= 7.95D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-02 2.28D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.18D-05 1.43D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-07 1.01D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-09 7.93D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-12 3.33D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-14 2.46D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000221921 -0.001065567 -0.013812953 2 6 -0.000726067 0.000657606 -0.002158709 3 6 0.000944816 0.000034218 0.023138443 4 6 0.000944816 0.000034218 -0.023138443 5 6 -0.000726067 0.000657606 0.002158709 6 6 -0.000221921 -0.001065567 0.013812953 7 1 -0.000152747 -0.000163874 -0.000935787 8 1 0.000320333 0.000356426 0.000540633 9 1 0.000320333 0.000356426 -0.000540633 10 1 -0.000227301 0.000145005 0.000342473 11 1 -0.000152747 -0.000163874 0.000935787 12 1 -0.000227301 0.000145005 -0.000342473 13 1 0.000469203 0.000269086 0.003773311 14 1 -0.000406316 -0.000232900 0.000862611 15 1 -0.000406316 -0.000232900 -0.000862611 16 1 0.000469203 0.000269086 -0.003773311 ------------------------------------------------------------------- Cartesian Forces: Max 0.023138443 RMS 0.005593951 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 = 0.29041 NET REACTION COORDINATE UP TO THIS POINT = 3.19705 # 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 0.720645 1.010574 0.821407 2 6 0 -0.388270 0.157062 1.371811 3 6 0 -0.359912 -1.156760 1.319122 4 6 0 -0.359912 -1.156760 -1.319122 5 6 0 -0.388270 0.157062 -1.371811 6 6 0 0.720645 1.010574 -0.821407 7 1 0 0.636632 2.032626 1.165965 8 1 0 -1.306550 0.657359 1.623193 9 1 0 -1.306550 0.657359 -1.623193 10 1 0 1.683309 0.629858 -1.139353 11 1 0 0.636632 2.032626 -1.165965 12 1 0 1.683309 0.629858 1.139353 13 1 0 -1.219979 -1.759883 1.539863 14 1 0 0.534465 -1.689454 1.063331 15 1 0 0.534465 -1.689454 -1.063331 16 1 0 -1.219979 -1.759883 -1.539863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503702 0.000000 3 C 2.472380 1.315184 0.000000 4 C 3.232152 2.994671 2.638245 0.000000 5 C 2.601611 2.743622 2.994671 1.315184 0.000000 6 C 1.642814 2.601611 3.232152 2.472380 1.503702 7 H 1.081836 2.147216 3.344958 4.164246 3.317902 8 H 2.208425 1.075512 2.068722 3.583904 3.172315 9 H 3.195364 3.172315 3.583904 2.068722 1.075512 10 H 2.217261 3.289517 3.662084 2.720124 2.137525 11 H 2.236358 3.317902 4.164246 3.344958 2.147216 12 H 1.082939 2.137525 2.720124 3.662084 3.289517 13 H 3.457981 2.096344 1.073406 3.045862 3.583890 14 H 2.717231 2.087157 1.071962 2.599953 3.192331 15 H 3.298038 3.192331 2.599953 1.071962 2.087157 16 H 4.125173 3.583890 3.045862 1.073406 2.096344 6 7 8 9 10 6 C 0.000000 7 H 2.236358 0.000000 8 H 3.195364 2.424123 0.000000 9 H 2.208425 3.666977 3.246386 0.000000 10 H 1.082939 2.894440 4.070832 3.028880 0.000000 11 H 1.081836 2.331930 3.666977 2.424123 1.750429 12 H 2.217261 1.750429 3.028880 4.070832 2.278705 13 H 4.125173 4.239095 2.420226 3.981893 4.617158 14 H 3.298038 3.724897 3.034850 4.014259 3.398657 15 H 2.717231 4.339825 4.014259 3.034850 2.589369 16 H 3.457981 5.015141 3.981893 2.420226 3.781581 11 12 13 14 15 11 H 0.000000 12 H 2.894440 0.000000 13 H 5.015141 3.781581 0.000000 14 H 4.339825 2.589369 1.819373 0.000000 15 H 3.724897 3.398657 3.140009 2.126662 0.000000 16 H 4.239095 4.617158 3.079727 3.140009 1.819373 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5144541 3.6714113 2.3398687 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5840370615 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.658009126 A.U. after 10 cycles Convg = 0.9803D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D+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= 7.87D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-02 2.26D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.13D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.80D-07 1.02D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-09 8.15D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.04D-12 3.37D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-14 2.44D-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 -0.000461438 -0.001149443 -0.008669041 2 6 -0.000589911 0.000532629 -0.001085698 3 6 0.000942848 0.000283267 0.020925862 4 6 0.000942848 0.000283267 -0.020925862 5 6 -0.000589911 0.000532629 0.001085698 6 6 -0.000461438 -0.001149443 0.008669041 7 1 -0.000131716 -0.000144249 -0.000588354 8 1 0.000270036 0.000314122 0.000450626 9 1 0.000270036 0.000314122 -0.000450626 10 1 -0.000174966 0.000052949 0.000220851 11 1 -0.000131716 -0.000144249 0.000588354 12 1 -0.000174966 0.000052949 -0.000220851 13 1 0.000490983 0.000364109 0.003452701 14 1 -0.000345836 -0.000253384 0.000989611 15 1 -0.000345836 -0.000253384 -0.000989611 16 1 0.000490983 0.000364109 -0.003452701 ------------------------------------------------------------------- Cartesian Forces: Max 0.020925862 RMS 0.004706630 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 = 0.29033 NET REACTION COORDINATE UP TO THIS POINT = 3.48738 # 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 0.719972 1.009107 0.812705 2 6 0 -0.388958 0.157811 1.371132 3 6 0 -0.358605 -1.156290 1.344667 4 6 0 -0.358605 -1.156290 -1.344667 5 6 0 -0.388958 0.157811 -1.371132 6 6 0 0.719972 1.009107 -0.812705 7 1 0 0.634898 2.030632 1.159079 8 1 0 -1.303252 0.661766 1.629576 9 1 0 -1.303252 0.661766 -1.629576 10 1 0 1.681218 0.629968 -1.136954 11 1 0 0.634898 2.030632 -1.159079 12 1 0 1.681218 0.629968 1.136954 13 1 0 -1.214770 -1.755487 1.590171 14 1 0 0.530431 -1.693437 1.078744 15 1 0 0.530431 -1.693437 -1.078744 16 1 0 -1.214770 -1.755487 -1.590171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505415 0.000000 3 C 2.476945 1.314717 0.000000 4 C 3.241377 3.017175 2.689334 0.000000 5 C 2.592985 2.742263 3.017175 1.314717 0.000000 6 C 1.625409 2.592985 3.241377 2.476945 1.505415 7 H 1.082001 2.144926 3.343346 4.172800 3.310243 8 H 2.209381 1.075499 2.068540 3.611621 3.177130 9 H 3.190426 3.177130 3.611621 2.068540 1.075499 10 H 2.206560 3.286191 3.675600 2.719327 2.136212 11 H 2.222315 3.310243 4.172800 3.343346 2.144926 12 H 1.082994 2.136212 2.719327 3.675600 3.286191 13 H 3.462754 2.095388 1.073465 3.115337 3.621048 14 H 2.722214 2.087555 1.072207 2.636633 3.205352 15 H 3.304126 3.205352 2.636633 1.072207 2.087555 16 H 4.142465 3.621048 3.115337 1.073465 2.095388 6 7 8 9 10 6 C 0.000000 7 H 2.222315 0.000000 8 H 3.190426 2.419005 0.000000 9 H 2.209381 3.661532 3.259153 0.000000 10 H 1.082994 2.885899 4.069615 3.025021 0.000000 11 H 1.082001 2.318159 3.661532 2.419005 1.748466 12 H 2.206560 1.748466 3.025021 4.069615 2.273908 13 H 4.142465 4.235777 2.419193 4.027122 4.638356 14 H 3.304126 3.726400 3.035258 4.030431 3.410548 15 H 2.722214 4.345970 4.030431 3.035258 2.593436 16 H 3.462754 5.031336 4.027122 2.419193 3.779226 11 12 13 14 15 11 H 0.000000 12 H 2.885899 0.000000 13 H 5.031336 3.779226 0.000000 14 H 4.345970 2.593436 1.819651 0.000000 15 H 3.726400 3.410548 3.189464 2.157488 0.000000 16 H 4.235777 4.638356 3.180341 3.189464 1.819651 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): 4.5226569 3.6283923 2.3245419 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3261411877 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.660901528 A.U. after 10 cycles Convg = 0.9193D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D+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= 7.79D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-02 2.20D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-07 1.02D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-09 8.05D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-12 3.44D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-14 2.47D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000547844 -0.001145262 -0.005013329 2 6 -0.000545382 0.000377942 0.000029318 3 6 0.000909258 0.000473477 0.018743920 4 6 0.000909258 0.000473477 -0.018743920 5 6 -0.000545382 0.000377942 -0.000029318 6 6 -0.000547844 -0.001145262 0.005013329 7 1 -0.000095295 -0.000124217 -0.000333434 8 1 0.000201096 0.000263008 0.000368693 9 1 0.000201096 0.000263008 -0.000368693 10 1 -0.000132068 -0.000018005 0.000122034 11 1 -0.000095295 -0.000124217 0.000333434 12 1 -0.000132068 -0.000018005 -0.000122034 13 1 0.000478975 0.000411519 0.003031791 14 1 -0.000268741 -0.000238463 0.001071233 15 1 -0.000268741 -0.000238463 -0.001071233 16 1 0.000478975 0.000411519 -0.003031791 ------------------------------------------------------------------- Cartesian Forces: Max 0.018743920 RMS 0.004035534 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 = 0.29040 NET REACTION COORDINATE UP TO THIS POINT = 3.77778 # 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 0.719140 1.007437 0.807031 2 6 0 -0.389721 0.158496 1.371878 3 6 0 -0.357137 -1.155527 1.370897 4 6 0 -0.357137 -1.155527 -1.370897 5 6 0 -0.389721 0.158496 -1.371878 6 6 0 0.719140 1.007437 -0.807031 7 1 0 0.633593 2.028621 1.154707 8 1 0 -1.300586 0.665939 1.635554 9 1 0 -1.300586 0.665939 -1.635554 10 1 0 1.679306 0.629120 -1.135503 11 1 0 0.633593 2.028621 -1.154707 12 1 0 1.679306 0.629120 1.135503 13 1 0 -1.209306 -1.750092 1.640462 14 1 0 0.527035 -1.697484 1.097529 15 1 0 0.527035 -1.697484 -1.097529 16 1 0 -1.209306 -1.750092 -1.640462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506428 0.000000 3 C 2.480873 1.314428 0.000000 4 C 3.252715 3.041469 2.741794 0.000000 5 C 2.588034 2.743757 3.041469 1.314428 0.000000 6 C 1.614062 2.588034 3.252715 2.480873 1.506428 7 H 1.082134 2.142826 3.341719 4.183183 3.305779 8 H 2.209607 1.075499 2.068303 3.639585 3.183052 9 H 3.187810 3.183052 3.639585 2.068303 1.075499 10 H 2.199655 3.284710 3.689730 2.717991 2.135002 11 H 2.213267 3.305779 4.183183 3.341719 2.142826 12 H 1.083022 2.135002 2.717991 3.689730 3.284710 13 H 3.466624 2.094413 1.073483 3.185590 3.659047 14 H 2.727249 2.088150 1.072477 2.677424 3.222278 15 H 3.313736 3.222278 2.677424 1.072477 2.088150 16 H 4.160901 3.659047 3.185590 1.073483 2.094413 6 7 8 9 10 6 C 0.000000 7 H 2.213267 0.000000 8 H 3.187810 2.414366 0.000000 9 H 2.209607 3.658347 3.271108 0.000000 10 H 1.083022 2.880483 4.069382 3.021781 0.000000 11 H 1.082134 2.309414 3.658347 2.414366 1.747137 12 H 2.199655 1.747137 3.021781 4.069382 2.271007 13 H 4.160901 4.232129 2.417760 4.071587 4.659476 14 H 3.313736 3.728067 3.035694 4.049161 3.424507 15 H 2.727249 4.355202 4.049161 3.035694 2.596586 16 H 3.466624 5.048557 4.071587 2.417760 3.776204 11 12 13 14 15 11 H 0.000000 12 H 2.880483 0.000000 13 H 5.048557 3.776204 0.000000 14 H 4.355202 2.596586 1.820007 0.000000 15 H 3.728067 3.424507 3.242567 2.195057 0.000000 16 H 4.232129 4.659476 3.280925 3.242567 1.820007 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): 4.5323819 3.5777514 2.3064083 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9752642292 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.663413971 A.U. after 10 cycles Convg = 0.8484D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D+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= 7.71D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-02 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.95D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 9.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-09 7.75D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-14 2.45D-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 -0.000559819 -0.001122272 -0.002797864 2 6 -0.000532958 0.000254547 0.000962010 3 6 0.000867748 0.000614129 0.016665091 4 6 0.000867748 0.000614129 -0.016665091 5 6 -0.000532957 0.000254547 -0.000962010 6 6 -0.000559819 -0.001122272 0.002797864 7 1 -0.000055438 -0.000107971 -0.000180514 8 1 0.000132787 0.000215434 0.000298414 9 1 0.000132787 0.000215434 -0.000298414 10 1 -0.000102114 -0.000065477 0.000064435 11 1 -0.000055438 -0.000107971 0.000180514 12 1 -0.000102114 -0.000065477 -0.000064435 13 1 0.000436337 0.000411087 0.002586346 14 1 -0.000186544 -0.000199477 0.001106354 15 1 -0.000186544 -0.000199477 -0.001106354 16 1 0.000436337 0.000411087 -0.002586346 ------------------------------------------------------------------- Cartesian Forces: Max 0.016665091 RMS 0.003524303 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 = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 4.06831 # 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 0.718194 1.005550 0.803399 2 6 0 -0.390588 0.159126 1.374052 3 6 0 -0.355527 -1.154477 1.397466 4 6 0 -0.355527 -1.154477 -1.397466 5 6 0 -0.390588 0.159126 -1.374052 6 6 0 0.718194 1.005550 -0.803399 7 1 0 0.632857 2.026575 1.151962 8 1 0 -1.298688 0.669822 1.641020 9 1 0 -1.298688 0.669822 -1.641020 10 1 0 1.677521 0.627428 -1.134598 11 1 0 0.632857 2.026575 -1.151962 12 1 0 1.677521 0.627428 1.134598 13 1 0 -1.203802 -1.744097 1.689228 14 1 0 0.524572 -1.701170 1.119326 15 1 0 0.524572 -1.701170 -1.119326 16 1 0 -1.203802 -1.744097 -1.689228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507142 0.000000 3 C 2.484252 1.314279 0.000000 4 C 3.265333 3.067261 2.794931 0.000000 5 C 2.585947 2.748104 3.067261 1.314279 0.000000 6 C 1.606797 2.585947 3.265333 2.484252 1.507142 7 H 1.082252 2.141057 3.340099 4.194708 3.303869 8 H 2.209556 1.075513 2.068076 3.667426 3.190002 9 H 3.186802 3.190002 3.667426 2.068076 1.075513 10 H 2.195248 3.284769 3.704027 2.716168 2.133944 11 H 2.207534 3.303869 4.194708 3.340099 2.141057 12 H 1.083041 2.133944 2.716168 3.704027 3.284769 13 H 3.469773 2.093541 1.073475 3.254981 3.696926 14 H 2.731965 2.088805 1.072758 2.721707 3.242708 15 H 3.325763 3.242708 2.721707 1.072758 2.088805 16 H 4.179452 3.696926 3.254981 1.073475 2.093541 6 7 8 9 10 6 C 0.000000 7 H 2.207534 0.000000 8 H 3.186802 2.410565 0.000000 9 H 2.209556 3.656828 3.282039 0.000000 10 H 1.083041 2.877028 4.069849 3.019285 0.000000 11 H 1.082252 2.303924 3.656828 2.410565 1.746206 12 H 2.195248 1.746206 3.019285 4.069849 2.269196 13 H 4.179452 4.228467 2.416264 4.114190 4.679759 14 H 3.325763 3.729460 3.036124 4.070061 3.439743 15 H 2.731965 4.366527 4.070061 3.036124 2.598441 16 H 3.469773 5.065930 4.114190 2.416264 3.772767 11 12 13 14 15 11 H 0.000000 12 H 2.877028 0.000000 13 H 5.065930 3.772767 0.000000 14 H 4.366527 2.598441 1.820415 0.000000 15 H 3.729460 3.439743 3.298045 2.238653 0.000000 16 H 4.228467 4.679759 3.378456 3.298045 1.820415 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): 4.5434627 3.5220730 2.2863847 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5575284541 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.665613178 A.U. after 10 cycles Convg = 0.7763D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D+01 2.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.62D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-02 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-05 1.26D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-07 9.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-09 7.58D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-12 3.45D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-14 2.35D-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 -0.000549989 -0.001113532 -0.001585475 2 6 -0.000521547 0.000176338 0.001591787 3 6 0.000832001 0.000722310 0.014734709 4 6 0.000832001 0.000722310 -0.014734709 5 6 -0.000521547 0.000176338 -0.001591787 6 6 -0.000549989 -0.001113532 0.001585475 7 1 -0.000021388 -0.000097006 -0.000101825 8 1 0.000076536 0.000176139 0.000236761 9 1 0.000076536 0.000176139 -0.000236761 10 1 -0.000083038 -0.000094862 0.000039434 11 1 -0.000021388 -0.000097006 0.000101825 12 1 -0.000083038 -0.000094862 -0.000039434 13 1 0.000378394 0.000380829 0.002172459 14 1 -0.000110968 -0.000150216 0.001101406 15 1 -0.000110968 -0.000150216 -0.001101406 16 1 0.000378394 0.000380829 -0.002172459 ------------------------------------------------------------------- Cartesian Forces: Max 0.014734709 RMS 0.003106479 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 4.35895 # 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 0.717144 1.003402 0.801001 2 6 0 -0.391563 0.159733 1.377431 3 6 0 -0.353777 -1.153129 1.424170 4 6 0 -0.353777 -1.153129 -1.424170 5 6 0 -0.391563 0.159733 -1.377431 6 6 0 0.717144 1.003402 -0.801001 7 1 0 0.632699 2.024434 1.150099 8 1 0 -1.297569 0.673442 1.645836 9 1 0 -1.297569 0.673442 -1.645836 10 1 0 1.675793 0.624989 -1.133887 11 1 0 0.632699 2.024434 -1.150099 12 1 0 1.675793 0.624989 1.133887 13 1 0 -1.198380 -1.737788 1.735828 14 1 0 0.523194 -1.704217 1.143754 15 1 0 0.523194 -1.704217 -1.143754 16 1 0 -1.198380 -1.737788 -1.735828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507740 0.000000 3 C 2.487135 1.314237 0.000000 4 C 3.278549 3.094189 2.848340 0.000000 5 C 2.585841 2.754862 3.094189 1.314237 0.000000 6 C 1.602002 2.585841 3.278549 2.487135 1.507740 7 H 1.082362 2.139604 3.338437 4.206769 3.303730 8 H 2.209454 1.075539 2.067907 3.694867 3.197637 9 H 3.186684 3.197637 3.694867 2.067907 1.075539 10 H 2.192258 3.285901 3.718133 2.713876 2.133011 11 H 2.203730 3.303730 4.206769 3.338437 2.139604 12 H 1.083059 2.133011 2.713876 3.718133 3.285901 13 H 3.472356 2.092842 1.073457 3.322765 3.734156 14 H 2.736110 2.089425 1.073038 2.768937 3.266108 15 H 3.339295 3.266108 2.768937 1.073038 2.089425 16 H 4.197482 3.734156 3.322765 1.073457 2.092842 6 7 8 9 10 6 C 0.000000 7 H 2.203730 0.000000 8 H 3.186684 2.407669 0.000000 9 H 2.209454 3.656278 3.291672 0.000000 10 H 1.083059 2.874558 4.070637 3.017502 0.000000 11 H 1.082362 2.300197 3.656278 2.407669 1.745496 12 H 2.192258 1.745496 3.017502 4.070637 2.267774 13 H 4.197482 4.224955 2.414946 4.154458 4.698813 14 H 3.339295 3.730265 3.036532 4.092707 3.455623 15 H 2.736110 4.379109 4.092707 3.036532 2.598804 16 H 3.472356 5.082887 4.154458 2.414946 3.769073 11 12 13 14 15 11 H 0.000000 12 H 2.874558 0.000000 13 H 5.082887 3.769073 0.000000 14 H 4.379109 2.598804 1.820850 0.000000 15 H 3.730265 3.455623 3.355136 2.287508 0.000000 16 H 4.224955 4.698813 3.471657 3.355136 1.820850 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): 4.5559762 3.4635742 2.2653165 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1006670207 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.667544441 A.U. after 10 cycles Convg = 0.7049D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D+01 2.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.53D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-02 2.07D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-07 9.97D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.63D-12 3.44D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 2.32D-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 -0.000532867 -0.001115259 -0.000942383 2 6 -0.000507573 0.000128901 0.001912839 3 6 0.000803121 0.000806649 0.012975791 4 6 0.000803121 0.000806649 -0.012975791 5 6 -0.000507573 0.000128901 -0.001912839 6 6 -0.000532867 -0.001115259 0.000942383 7 1 0.000003776 -0.000090330 -0.000064330 8 1 0.000033653 0.000144042 0.000178726 9 1 0.000033652 0.000144042 -0.000178726 10 1 -0.000071111 -0.000112748 0.000031131 11 1 0.000003776 -0.000090330 0.000064330 12 1 -0.000071111 -0.000112748 -0.000031131 13 1 0.000319426 0.000339706 0.001814816 14 1 -0.000048425 -0.000100961 0.001067869 15 1 -0.000048425 -0.000100961 -0.001067869 16 1 0.000319426 0.000339706 -0.001814816 ------------------------------------------------------------------- Cartesian Forces: Max 0.012975791 RMS 0.002744423 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 = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 4.64966 # 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 0.715998 1.000956 0.799333 2 6 0 -0.392658 0.160338 1.381684 3 6 0 -0.351877 -1.151470 1.450904 4 6 0 -0.351877 -1.151470 -1.450904 5 6 0 -0.392658 0.160338 -1.381684 6 6 0 0.715998 1.000956 -0.799333 7 1 0 0.633070 2.022141 1.148669 8 1 0 -1.297218 0.676824 1.649768 9 1 0 -1.297218 0.676824 -1.649768 10 1 0 1.674061 0.621854 -1.133184 11 1 0 0.633070 2.022141 -1.148669 12 1 0 1.674061 0.621854 1.133184 13 1 0 -1.193090 -1.731313 1.780164 14 1 0 0.522952 -1.706481 1.170508 15 1 0 0.522952 -1.706481 -1.170508 16 1 0 -1.193090 -1.731313 -1.780164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508274 0.000000 3 C 2.489546 1.314266 0.000000 4 C 3.291939 3.121869 2.901808 0.000000 5 C 2.587005 2.763369 3.121869 1.314266 0.000000 6 C 1.598666 2.587005 3.291939 2.489546 1.508274 7 H 1.082465 2.138392 3.336656 4.218970 3.304711 8 H 2.209376 1.075572 2.067820 3.721626 3.205415 9 H 3.186879 3.205415 3.721626 2.067820 1.075572 10 H 2.190029 3.287688 3.731839 2.711098 2.132153 11 H 2.201001 3.304711 4.218970 3.336656 2.138392 12 H 1.083079 2.132153 2.711098 3.731839 3.287688 13 H 3.474470 2.092325 1.073438 3.388755 3.770454 14 H 2.739572 2.089964 1.073306 2.818717 3.291966 15 H 3.353767 3.291966 2.818717 1.073306 2.089964 16 H 4.214703 3.770454 3.388755 1.073438 2.092325 6 7 8 9 10 6 C 0.000000 7 H 2.201001 0.000000 8 H 3.186879 2.405616 0.000000 9 H 2.209376 3.656109 3.299535 0.000000 10 H 1.083079 2.872511 4.071406 3.016352 0.000000 11 H 1.082465 2.297338 3.656109 2.405616 1.744908 12 H 2.190029 1.744908 3.016352 4.071406 2.266369 13 H 4.214703 4.221619 2.413912 4.192184 4.716519 14 H 3.353767 3.730311 3.036915 4.116688 3.471771 15 H 2.739572 4.392417 4.116688 3.036915 2.597612 16 H 3.474470 5.099151 4.192184 2.413912 3.765174 11 12 13 14 15 11 H 0.000000 12 H 2.872511 0.000000 13 H 5.099151 3.765174 0.000000 14 H 4.392417 2.597612 1.821290 0.000000 15 H 3.730311 3.471771 3.413486 2.341017 0.000000 16 H 4.221619 4.716519 3.560329 3.413486 1.821290 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): 4.5700436 3.4038769 2.2438458 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6266262724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.669241764 A.U. after 10 cycles Convg = 0.5795D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D+01 2.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.45D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.97D-03 2.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-05 1.16D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-07 9.87D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 7.58D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-12 3.37D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-14 2.30D-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 -0.000505008 -0.001111280 -0.000590982 2 6 -0.000496516 0.000093451 0.001982513 3 6 0.000776758 0.000869201 0.011397019 4 6 0.000776758 0.000869201 -0.011397019 5 6 -0.000496516 0.000093451 -0.001982513 6 6 -0.000505008 -0.001111280 0.000590982 7 1 0.000021028 -0.000086125 -0.000045739 8 1 0.000000929 0.000116339 0.000120648 9 1 0.000000929 0.000116339 -0.000120648 10 1 -0.000063247 -0.000123449 0.000028502 11 1 0.000021028 -0.000086125 0.000045739 12 1 -0.000063247 -0.000123449 -0.000028502 13 1 0.000266202 0.000298646 0.001515842 14 1 -0.000000146 -0.000056783 0.001017903 15 1 -0.000000146 -0.000056783 -0.001017903 16 1 0.000266202 0.000298646 -0.001515842 ------------------------------------------------------------------- Cartesian Forces: Max 0.011397019 RMS 0.002422387 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 = 0.29073 NET REACTION COORDINATE UP TO THIS POINT = 4.94039 # 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 0.714782 0.998201 0.798112 2 6 0 -0.393893 0.160944 1.386454 3 6 0 -0.349816 -1.149489 1.477618 4 6 0 -0.349816 -1.149489 -1.477618 5 6 0 -0.393893 0.160944 -1.386454 6 6 0 0.714782 0.998201 -0.798112 7 1 0 0.633911 2.019651 1.147462 8 1 0 -1.297664 0.679955 1.652465 9 1 0 -1.297664 0.679955 -1.652465 10 1 0 1.672287 0.618050 -1.132433 11 1 0 0.633911 2.019651 -1.147462 12 1 0 1.672287 0.618050 1.132433 13 1 0 -1.187962 -1.724730 1.822354 14 1 0 0.523857 -1.707899 1.199419 15 1 0 0.523857 -1.707899 -1.199419 16 1 0 -1.187962 -1.724730 -1.822354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508744 0.000000 3 C 2.491521 1.314340 0.000000 4 C 3.305282 3.149935 2.955236 0.000000 5 C 2.588916 2.772908 3.149935 1.314340 0.000000 6 C 1.596223 2.588916 3.305282 2.491521 1.508744 7 H 1.082565 2.137356 3.334693 4.231101 3.306343 8 H 2.209331 1.075610 2.067814 3.747360 3.212664 9 H 3.186934 3.212664 3.747360 2.067814 1.075610 10 H 2.188226 3.289809 3.745059 2.707813 2.131331 11 H 2.198899 3.306343 4.231101 3.334693 2.137356 12 H 1.083098 2.131331 2.707813 3.745059 3.289809 13 H 3.476185 2.091966 1.073421 3.452999 3.805622 14 H 2.742349 2.090412 1.073555 2.870828 3.319877 15 H 3.368911 3.319877 2.870828 1.073555 2.090412 16 H 4.231031 3.805622 3.452999 1.073421 2.091966 6 7 8 9 10 6 C 0.000000 7 H 2.198899 0.000000 8 H 3.186934 2.404329 0.000000 9 H 2.209331 3.655867 3.304931 0.000000 10 H 1.083098 2.870651 4.071868 3.015771 0.000000 11 H 1.082565 2.294924 3.655867 2.404329 1.744401 12 H 2.188226 1.744401 3.015771 4.071868 2.264867 13 H 4.231031 4.218422 2.413173 4.227163 4.732907 14 H 3.368911 3.729537 3.037275 4.141622 3.488047 15 H 2.742349 4.406200 4.141622 3.037275 2.594884 16 H 3.476185 5.114628 4.227163 2.413173 3.761068 11 12 13 14 15 11 H 0.000000 12 H 2.870651 0.000000 13 H 5.114628 3.761068 0.000000 14 H 4.406200 2.594884 1.821717 0.000000 15 H 3.729537 3.488047 3.472998 2.398838 0.000000 16 H 4.218422 4.732907 3.644707 3.472998 1.821717 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): 4.5856992 3.3441132 2.2224223 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1505077414 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.670733470 A.U. after 10 cycles Convg = 0.5435D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D+01 2.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.83D-03 2.02D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.45D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-07 9.65D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-09 7.36D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 2.25D-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 -0.000462799 -0.001090820 -0.000387173 2 6 -0.000491387 0.000057298 0.001874196 3 6 0.000748921 0.000912007 0.009996710 4 6 0.000748921 0.000912007 -0.009996710 5 6 -0.000491387 0.000057298 -0.001874196 6 6 -0.000462799 -0.001090820 0.000387173 7 1 0.000032375 -0.000082893 -0.000034821 8 1 -0.000024724 0.000090640 0.000061060 9 1 -0.000024724 0.000090640 -0.000061060 10 1 -0.000057416 -0.000129135 0.000026605 11 1 0.000032375 -0.000082893 0.000034821 12 1 -0.000057416 -0.000129135 -0.000026605 13 1 0.000219774 0.000261673 0.001268159 14 1 0.000035258 -0.000018769 0.000961514 15 1 0.000035258 -0.000018769 -0.000961514 16 1 0.000219774 0.000261673 -0.001268159 ------------------------------------------------------------------- Cartesian Forces: Max 0.009996710 RMS 0.002134358 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 = 0.29074 NET REACTION COORDINATE UP TO THIS POINT = 5.23113 # 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 0.713538 0.995151 0.797181 2 6 0 -0.395300 0.161533 1.391392 3 6 0 -0.347593 -1.147179 1.504290 4 6 0 -0.347593 -1.147179 -1.504290 5 6 0 -0.395300 0.161533 -1.391392 6 6 0 0.713538 0.995151 -0.797181 7 1 0 0.635174 2.016942 1.146403 8 1 0 -1.298980 0.682776 1.653482 9 1 0 -1.298980 0.682776 -1.653482 10 1 0 1.670455 0.613596 -1.131647 11 1 0 0.635174 2.016942 -1.146403 12 1 0 1.670455 0.613596 1.131647 13 1 0 -1.183037 -1.718048 1.862533 14 1 0 0.525910 -1.708444 1.230451 15 1 0 0.525910 -1.708444 -1.230451 16 1 0 -1.183037 -1.718048 -1.862533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509148 0.000000 3 C 2.493107 1.314440 0.000000 4 C 3.318486 3.178047 3.008581 0.000000 5 C 2.591195 2.782783 3.178047 1.314440 0.000000 6 C 1.594361 2.591195 3.318486 2.493107 1.509148 7 H 1.082661 2.136455 3.332504 4.243073 3.308296 8 H 2.209312 1.075650 2.067881 3.771658 3.218631 9 H 3.186464 3.218631 3.771658 2.067881 1.075650 10 H 2.186699 3.292025 3.757794 2.704017 2.130533 11 H 2.197206 3.308296 4.243073 3.332504 2.136455 12 H 1.083116 2.130533 2.704017 3.757794 3.292025 13 H 3.477560 2.091729 1.073404 3.515588 3.839451 14 H 2.744513 2.090776 1.073785 2.925207 3.349553 15 H 3.384660 3.349553 2.925207 1.073785 2.090776 16 H 4.246472 3.839451 3.515588 1.073404 2.091729 6 7 8 9 10 6 C 0.000000 7 H 2.197206 0.000000 8 H 3.186464 2.403764 0.000000 9 H 2.209312 3.655175 3.306964 0.000000 10 H 1.083116 2.868919 4.071765 3.015732 0.000000 11 H 1.082661 2.292806 3.655175 2.403764 1.743962 12 H 2.186699 1.743962 3.015732 4.071765 2.263294 13 H 4.246472 4.215316 2.412695 4.259080 4.748063 14 H 3.384660 3.727936 3.037616 4.167161 3.504477 15 H 2.744513 4.420393 4.167161 3.037616 2.590678 16 H 3.477560 5.129302 4.259080 2.412695 3.756751 11 12 13 14 15 11 H 0.000000 12 H 2.868919 0.000000 13 H 5.129302 3.756751 0.000000 14 H 4.420393 2.590678 1.822120 0.000000 15 H 3.727936 3.504477 3.533716 2.460903 0.000000 16 H 4.215316 4.748063 3.725067 3.533716 1.822120 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): 4.6028777 3.2850900 2.2013616 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6823532398 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.672044652 A.U. after 10 cycles Convg = 0.4303D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D+01 2.50D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-01 1.74D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-05 1.06D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-07 9.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.04D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-12 3.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-14 2.18D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000407476 -0.001052145 -0.000262172 2 6 -0.000491400 0.000014757 0.001653811 3 6 0.000718025 0.000939288 0.008766062 4 6 0.000718025 0.000939288 -0.008766062 5 6 -0.000491400 0.000014757 -0.001653811 6 6 -0.000407476 -0.001052145 0.000262172 7 1 0.000039467 -0.000079792 -0.000026951 8 1 -0.000044767 0.000065261 0.000000325 9 1 -0.000044767 0.000065261 -0.000000325 10 1 -0.000052483 -0.000130932 0.000023977 11 1 0.000039467 -0.000079792 0.000026951 12 1 -0.000052483 -0.000130932 -0.000023977 13 1 0.000179002 0.000229388 0.001062562 14 1 0.000059631 0.000014175 0.000905529 15 1 0.000059631 0.000014175 -0.000905529 16 1 0.000179002 0.000229388 -0.001062562 ------------------------------------------------------------------- Cartesian Forces: Max 0.008766062 RMS 0.001877865 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 = 0.29074 NET REACTION COORDINATE UP TO THIS POINT = 5.52187 # 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 0.712317 0.991834 0.796448 2 6 0 -0.396909 0.162074 1.396171 3 6 0 -0.345211 -1.144533 1.530905 4 6 0 -0.345211 -1.144533 -1.530905 5 6 0 -0.396909 0.162074 -1.396171 6 6 0 0.712317 0.991834 -0.796448 7 1 0 0.636814 2.014006 1.145478 8 1 0 -1.301265 0.685190 1.652309 9 1 0 -1.301265 0.685190 -1.652309 10 1 0 1.668566 0.608522 -1.130867 11 1 0 0.636814 2.014006 -1.145478 12 1 0 1.668566 0.608522 1.130867 13 1 0 -1.178380 -1.711264 1.900779 14 1 0 0.529123 -1.708082 1.263672 15 1 0 0.529123 -1.708082 -1.263672 16 1 0 -1.178380 -1.711264 -1.900779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509486 0.000000 3 C 2.494364 1.314552 0.000000 4 C 3.331516 3.205881 3.061811 0.000000 5 C 2.593543 2.792342 3.205881 1.314552 0.000000 6 C 1.592897 2.593543 3.331516 2.494364 1.509486 7 H 1.082755 2.135669 3.330059 4.254852 3.310319 8 H 2.209307 1.075694 2.068009 3.794045 3.222536 9 H 3.185114 3.222536 3.794045 2.068009 1.075694 10 H 2.185380 3.294150 3.770083 2.699728 2.129762 11 H 2.195817 3.310319 4.254852 3.330059 2.135669 12 H 1.083133 2.129762 2.699728 3.770083 3.294150 13 H 3.478651 2.091583 1.073388 3.576564 3.871689 14 H 2.746162 2.091070 1.073993 2.981897 3.380797 15 H 3.401059 3.380797 2.981897 1.073993 2.091070 16 H 4.261045 3.871689 3.576564 1.073388 2.091583 6 7 8 9 10 6 C 0.000000 7 H 2.195817 0.000000 8 H 3.185114 2.403908 0.000000 9 H 2.209307 3.653698 3.304618 0.000000 10 H 1.083133 2.867341 4.070852 3.016235 0.000000 11 H 1.082755 2.290956 3.653698 2.403908 1.743591 12 H 2.185380 1.743591 3.016235 4.070852 2.261734 13 H 4.261045 4.212249 2.412432 4.287485 4.762078 14 H 3.401059 3.725521 3.037945 4.192972 3.521193 15 H 2.746162 4.435036 4.192972 3.037945 2.585077 16 H 3.478651 5.143174 4.287485 2.412432 3.752236 11 12 13 14 15 11 H 0.000000 12 H 2.867341 0.000000 13 H 5.143174 3.752236 0.000000 14 H 4.435036 2.585077 1.822493 0.000000 15 H 3.725521 3.521193 3.595738 2.527344 0.000000 16 H 4.212249 4.762078 3.801558 3.595738 1.822493 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): 4.6214545 3.2274197 2.1809024 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2292722310 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 12346391 trying DSYEV. SCF Done: E(RHF) = -231.673198387 A.U. after 9 cycles Convg = 0.8924D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D+01 2.50D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-01 1.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.55D-03 1.99D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.17D-05 1.04D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.25D-07 9.01D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-09 6.65D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-12 3.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-14 2.10D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000343504 -0.000999184 -0.000182728 2 6 -0.000494347 -0.000035160 0.001373248 3 6 0.000684511 0.000956229 0.007692700 4 6 0.000684511 0.000956229 -0.007692700 5 6 -0.000494347 -0.000035160 -0.001373248 6 6 -0.000343504 -0.000999184 0.000182728 7 1 0.000043453 -0.000076495 -0.000020504 8 1 -0.000059160 0.000039003 -0.000059998 9 1 -0.000059160 0.000039003 0.000059998 10 1 -0.000047946 -0.000129669 0.000020521 11 1 0.000043453 -0.000076495 0.000020504 12 1 -0.000047946 -0.000129669 -0.000020521 13 1 0.000142776 0.000201252 0.000891290 14 1 0.000074217 0.000044024 0.000853758 15 1 0.000074217 0.000044024 -0.000853758 16 1 0.000142776 0.000201252 -0.000891290 ------------------------------------------------------------------- Cartesian Forces: Max 0.007692700 RMS 0.001651637 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 = 0.29074 NET REACTION COORDINATE UP TO THIS POINT = 5.81261 # 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 0.711172 0.988284 0.795855 2 6 0 -0.398742 0.162524 1.400497 3 6 0 -0.342684 -1.141540 1.557434 4 6 0 -0.342684 -1.141540 -1.557434 5 6 0 -0.398742 0.162524 -1.400497 6 6 0 0.711172 0.988284 -0.795855 7 1 0 0.638784 2.010844 1.144697 8 1 0 -1.304613 0.687069 1.648434 9 1 0 -1.304613 0.687069 -1.648434 10 1 0 1.666637 0.602872 -1.130142 11 1 0 0.638784 2.010844 -1.144697 12 1 0 1.666637 0.602872 1.130142 13 1 0 -1.174072 -1.704374 1.937092 14 1 0 0.533500 -1.706764 1.299188 15 1 0 0.533500 -1.706764 -1.299188 16 1 0 -1.174072 -1.704374 -1.937092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509762 0.000000 3 C 2.495348 1.314668 0.000000 4 C 3.344358 3.233122 3.114868 0.000000 5 C 2.595718 2.800995 3.233122 1.314668 0.000000 6 C 1.591710 2.595718 3.344358 2.495348 1.509762 7 H 1.082848 2.134990 3.327335 4.266417 3.312215 8 H 2.209301 1.075743 2.068187 3.814014 3.223621 9 H 3.182557 3.223621 3.814014 2.068187 1.075743 10 H 2.184244 3.296033 3.781985 2.694980 2.129035 11 H 2.194678 3.312215 4.266417 3.327335 2.134990 12 H 1.083146 2.129035 2.694980 3.781985 3.296033 13 H 3.479508 2.091501 1.073372 3.635890 3.902044 14 H 2.747398 2.091309 1.074182 3.040965 3.413446 15 H 3.418195 3.413446 3.040965 1.074182 2.091309 16 H 4.274758 3.902044 3.635890 1.073372 2.091501 6 7 8 9 10 6 C 0.000000 7 H 2.194678 0.000000 8 H 3.182557 2.404771 0.000000 9 H 2.209301 3.651131 3.296868 0.000000 10 H 1.083146 2.865966 4.068894 3.017290 0.000000 11 H 1.082848 2.289394 3.651131 2.404771 1.743296 12 H 2.184244 1.743296 3.017290 4.068894 2.260285 13 H 4.274758 4.209179 2.412336 4.311848 4.775032 14 H 3.418195 3.722306 3.038267 4.218717 3.538370 15 H 2.747398 4.450199 4.218717 3.038267 2.578176 16 H 3.479508 5.156231 4.311848 2.412336 3.747556 11 12 13 14 15 11 H 0.000000 12 H 2.865966 0.000000 13 H 5.156231 3.747556 0.000000 14 H 4.450199 2.578176 1.822835 0.000000 15 H 3.722306 3.538370 3.659141 2.598376 0.000000 16 H 4.209179 4.775032 3.874184 3.659141 1.822835 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): 4.6412889 3.1715998 2.1612410 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7968932338 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.674216337 A.U. after 9 cycles Convg = 0.8954D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D+01 2.50D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.42D-03 1.97D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-07 8.59D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 6.22D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-12 2.91D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 2.02D-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 -0.000276275 -0.000937693 -0.000131484 2 6 -0.000498225 -0.000091025 0.001071319 3 6 0.000649763 0.000967372 0.006763374 4 6 0.000649763 0.000967372 -0.006763374 5 6 -0.000498225 -0.000091025 -0.001071319 6 6 -0.000276275 -0.000937693 0.000131484 7 1 0.000045146 -0.000072931 -0.000014996 8 1 -0.000066937 0.000011008 -0.000117740 9 1 -0.000066937 0.000011008 0.000117740 10 1 -0.000043670 -0.000126098 0.000016522 11 1 0.000045146 -0.000072931 0.000014996 12 1 -0.000043670 -0.000126098 -0.000016522 13 1 0.000110719 0.000176564 0.000748546 14 1 0.000079479 0.000072803 0.000807731 15 1 0.000079479 0.000072803 -0.000807731 16 1 0.000110719 0.000176564 -0.000748546 ------------------------------------------------------------------- Cartesian Forces: Max 0.006763374 RMS 0.001454738 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 = 0.29072 NET REACTION COORDINATE UP TO THIS POINT = 6.10333 # 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 0.710153 0.984541 0.795359 2 6 0 -0.400812 0.162834 1.404116 3 6 0 -0.340034 -1.138190 1.583824 4 6 0 -0.340034 -1.138190 -1.583824 5 6 0 -0.400812 0.162834 -1.404116 6 6 0 0.710153 0.984541 -0.795359 7 1 0 0.641032 2.007468 1.144077 8 1 0 -1.309085 0.688259 1.641417 9 1 0 -1.309085 0.688259 -1.641417 10 1 0 1.664691 0.596707 -1.129524 11 1 0 0.641032 2.007468 -1.144077 12 1 0 1.664691 0.596707 1.129524 13 1 0 -1.170193 -1.697387 1.971424 14 1 0 0.539022 -1.704413 1.337074 15 1 0 0.539022 -1.704413 -1.337074 16 1 0 -1.170193 -1.697387 -1.971424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509977 0.000000 3 C 2.496109 1.314783 0.000000 4 C 3.356992 3.259470 3.167649 0.000000 5 C 2.597524 2.808231 3.259470 1.314783 0.000000 6 C 1.590717 2.597524 3.356992 2.496109 1.509977 7 H 1.082941 2.134416 3.324310 4.277745 3.313819 8 H 2.209280 1.075799 2.068404 3.831078 3.221227 9 H 3.178519 3.221227 3.831078 2.068404 1.075799 10 H 2.183284 3.297557 3.793554 2.689829 2.128368 11 H 2.193756 3.313819 4.277745 3.324310 2.134416 12 H 1.083155 2.128368 2.689829 3.793554 3.297557 13 H 3.480168 2.091461 1.073358 3.693461 3.930221 14 H 2.748312 2.091505 1.074352 3.102418 3.447321 15 H 3.436136 3.447321 3.102418 1.074352 2.091505 16 H 4.287602 3.930221 3.693461 1.073358 2.091461 6 7 8 9 10 6 C 0.000000 7 H 2.193756 0.000000 8 H 3.178519 2.406370 0.000000 9 H 2.209280 3.647224 3.282834 0.000000 10 H 1.083155 2.864853 4.065690 3.018900 0.000000 11 H 1.082941 2.288153 3.647224 2.406370 1.743082 12 H 2.183284 1.743082 3.018900 4.065690 2.259048 13 H 4.287602 4.206066 2.412365 4.331654 4.786994 14 H 3.436136 3.718295 3.038586 4.244030 3.556177 15 H 2.748312 4.465935 4.244030 3.038586 2.570090 16 H 3.480168 5.168446 4.331654 2.412365 3.742757 11 12 13 14 15 11 H 0.000000 12 H 2.864853 0.000000 13 H 5.168446 3.742757 0.000000 14 H 4.465935 2.570090 1.823146 0.000000 15 H 3.718295 3.556177 3.723926 2.674148 0.000000 16 H 4.206066 4.786994 3.942848 3.723926 1.823146 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): 4.6622528 3.1180425 2.1425412 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3899853154 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 12346391 trying DSYEV. SCF Done: E(RHF) = -231.675118898 A.U. after 10 cycles Convg = 0.5167D-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= 2.30D+01 2.49D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-01 1.71D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-03 1.97D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-05 1.10D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-07 8.58D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.76D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-12 2.79D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.92D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210834 -0.000872899 -0.000098656 2 6 -0.000501420 -0.000150334 0.000776398 3 6 0.000615078 0.000975635 0.005965160 4 6 0.000615078 0.000975635 -0.005965160 5 6 -0.000501420 -0.000150334 -0.000776398 6 6 -0.000210834 -0.000872899 0.000098656 7 1 0.000045125 -0.000069177 -0.000010320 8 1 -0.000066863 -0.000019139 -0.000170437 9 1 -0.000066863 -0.000019139 0.000170437 10 1 -0.000039691 -0.000120899 0.000012300 11 1 0.000045125 -0.000069177 0.000010320 12 1 -0.000039691 -0.000120899 -0.000012300 13 1 0.000083139 0.000154839 0.000630186 14 1 0.000075467 0.000101974 0.000767289 15 1 0.000075467 0.000101974 -0.000767289 16 1 0.000083139 0.000154839 -0.000630186 ------------------------------------------------------------------- Cartesian Forces: Max 0.005965160 RMS 0.001286084 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 = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 6.39403 # 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 0.709298 0.980647 0.794926 2 6 0 -0.403112 0.162954 1.406832 3 6 0 -0.337294 -1.134476 1.610004 4 6 0 -0.337294 -1.134476 -1.610004 5 6 0 -0.403112 0.162954 -1.406832 6 6 0 0.709298 0.980647 -0.794926 7 1 0 0.643489 2.003896 1.143627 8 1 0 -1.314667 0.688601 1.630980 9 1 0 -1.314667 0.688601 -1.630980 10 1 0 1.662755 0.590115 -1.129054 11 1 0 0.643489 2.003896 -1.143627 12 1 0 1.662755 0.590115 1.129054 13 1 0 -1.166803 -1.690323 2.003730 14 1 0 0.545613 -1.700944 1.377304 15 1 0 0.545613 -1.700944 -1.377304 16 1 0 -1.166803 -1.690323 -2.003730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510135 0.000000 3 C 2.496688 1.314890 0.000000 4 C 3.369390 3.284655 3.220008 0.000000 5 C 2.598811 2.813665 3.284655 1.314890 0.000000 6 C 1.589852 2.598811 3.369390 2.496688 1.510135 7 H 1.083034 2.133944 3.320967 4.288799 3.315009 8 H 2.209234 1.075862 2.068648 3.844847 3.214894 9 H 3.172814 3.214894 3.844847 2.068648 1.075862 10 H 2.182497 3.298635 3.804846 2.684348 2.127777 11 H 2.193025 3.315009 4.288799 3.320967 2.133944 12 H 1.083160 2.127777 2.684348 3.804846 3.298635 13 H 3.480667 2.091446 1.073346 3.749150 3.955982 14 H 2.748980 2.091666 1.074504 3.166137 3.482185 15 H 3.454897 3.482185 3.166137 1.074504 2.091666 16 H 4.299571 3.955982 3.749150 1.073346 2.091446 6 7 8 9 10 6 C 0.000000 7 H 2.193025 0.000000 8 H 3.172814 2.408711 0.000000 9 H 2.209234 3.641816 3.261960 0.000000 10 H 1.083160 2.864046 4.061100 3.021038 0.000000 11 H 1.083034 2.287255 3.641816 2.408711 1.742955 12 H 2.182497 1.742955 3.021038 4.061100 2.258109 13 H 4.299571 4.202879 2.412485 4.346523 4.798035 14 H 3.454897 3.713493 3.038901 4.268529 3.574744 15 H 2.748980 4.482245 4.268529 3.038901 2.560974 16 H 3.480667 5.179794 4.346523 2.412485 3.737895 11 12 13 14 15 11 H 0.000000 12 H 2.864046 0.000000 13 H 5.179794 3.737895 0.000000 14 H 4.482245 2.560974 1.823428 0.000000 15 H 3.713493 3.574744 3.789970 2.754609 0.000000 16 H 4.202879 4.798035 4.007460 3.789970 1.823428 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): 4.6842505 3.0670635 2.1249227 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0123883769 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.675924946 A.U. after 10 cycles Convg = 0.4943D-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= 2.29D+01 2.49D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-01 1.69D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.14D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-07 8.45D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-09 5.31D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-12 2.68D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.82D-08. Inverted reduced A of dimension 313 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 -0.000151342 -0.000808706 -0.000078046 2 6 -0.000502214 -0.000210276 0.000508805 3 6 0.000581065 0.000982166 0.005285364 4 6 0.000581065 0.000982166 -0.005285364 5 6 -0.000502214 -0.000210276 -0.000508805 6 6 -0.000151342 -0.000808706 0.000078046 7 1 0.000043778 -0.000065318 -0.000006494 8 1 -0.000058301 -0.000051169 -0.000215750 9 1 -0.000058301 -0.000051169 0.000215750 10 1 -0.000036071 -0.000114574 0.000008168 11 1 0.000043778 -0.000065318 0.000006494 12 1 -0.000036071 -0.000114574 -0.000008168 13 1 0.000060532 0.000135854 0.000532868 14 1 0.000062553 0.000132022 0.000731334 15 1 0.000062553 0.000132022 -0.000731334 16 1 0.000060532 0.000135854 -0.000532868 ------------------------------------------------------------------- Cartesian Forces: Max 0.005285364 RMS 0.001144028 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 6.68473 # 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 0.708631 0.976642 0.794533 2 6 0 -0.405612 0.162836 1.408538 3 6 0 -0.334503 -1.130393 1.635894 4 6 0 -0.334503 -1.130393 -1.635894 5 6 0 -0.405612 0.162836 -1.408538 6 6 0 0.708631 0.976642 -0.794533 7 1 0 0.646073 2.000156 1.143350 8 1 0 -1.321254 0.687946 1.617074 9 1 0 -1.321254 0.687946 -1.617074 10 1 0 1.660857 0.583205 -1.128764 11 1 0 0.646073 2.000156 -1.143350 12 1 0 1.660857 0.583205 1.128764 13 1 0 -1.163930 -1.683206 2.034017 14 1 0 0.553127 -1.696278 1.419721 15 1 0 0.553127 -1.696278 -1.419721 16 1 0 -1.163930 -1.683206 -2.034017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510238 0.000000 3 C 2.497121 1.314986 0.000000 4 C 3.381523 3.308483 3.271787 0.000000 5 C 2.599488 2.817075 3.308483 1.314986 0.000000 6 C 1.589066 2.599488 3.381523 2.497121 1.510238 7 H 1.083129 2.133568 3.317298 4.299542 3.315708 8 H 2.209152 1.075931 2.068910 3.855105 3.204445 9 H 3.165379 3.204445 3.855105 2.068910 1.075931 10 H 2.181879 3.299228 3.815915 2.678630 2.127270 11 H 2.192461 3.315708 4.299542 3.317298 2.133568 12 H 1.083161 2.127270 2.678630 3.815915 3.299228 13 H 3.481034 2.091444 1.073337 3.802867 3.979208 14 H 2.749463 2.091796 1.074636 3.231856 3.517745 15 H 3.474421 3.517745 3.231856 1.074636 2.091796 16 H 4.310681 3.979208 3.802867 1.073337 2.091444 6 7 8 9 10 6 C 0.000000 7 H 2.192461 0.000000 8 H 3.165379 2.411780 0.000000 9 H 2.209152 3.634861 3.234149 0.000000 10 H 1.083161 2.863571 4.055069 3.023641 0.000000 11 H 1.083129 2.286701 3.634861 2.411780 1.742914 12 H 2.181879 1.742914 3.023641 4.055069 2.257527 13 H 4.310681 4.199590 2.412665 4.356326 4.808245 14 H 3.474421 3.707917 3.039206 4.291847 3.594146 15 H 2.749463 4.499066 4.291847 3.039206 2.551032 16 H 3.481034 5.190272 4.356326 2.412665 3.733031 11 12 13 14 15 11 H 0.000000 12 H 2.863571 0.000000 13 H 5.190272 3.733031 0.000000 14 H 4.499066 2.551032 1.823681 0.000000 15 H 3.707917 3.594146 3.857040 2.839441 0.000000 16 H 4.199590 4.808245 4.068034 3.857040 1.823681 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): 4.7072310 3.0188437 2.1084389 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6665190312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.676651294 A.U. after 10 cycles Convg = 0.3853D-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= 2.29D+01 2.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.94D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-05 1.10D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 8.22D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-09 5.04D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-12 2.64D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.71D-15 1.73D-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 -0.000100758 -0.000747580 -0.000065522 2 6 -0.000498700 -0.000268298 0.000281739 3 6 0.000547634 0.000986846 0.004710859 4 6 0.000547634 0.000986846 -0.004710859 5 6 -0.000498700 -0.000268298 -0.000281739 6 6 -0.000100758 -0.000747580 0.000065522 7 1 0.000041326 -0.000061408 -0.000003522 8 1 -0.000041759 -0.000083963 -0.000251533 9 1 -0.000041759 -0.000083963 0.000251533 10 1 -0.000032820 -0.000107451 0.000004340 11 1 0.000041326 -0.000061408 0.000003522 12 1 -0.000032820 -0.000107451 -0.000004340 13 1 0.000043163 0.000119552 0.000453801 14 1 0.000041913 0.000162302 0.000698107 15 1 0.000041913 0.000162302 -0.000698107 16 1 0.000043163 0.000119552 -0.000453801 ------------------------------------------------------------------- Cartesian Forces: Max 0.004710859 RMS 0.001026058 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 6.97542 # 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 0.708152 0.972567 0.794159 2 6 0 -0.408262 0.162437 1.409219 3 6 0 -0.331708 -1.125946 1.661431 4 6 0 -0.331708 -1.125946 -1.661431 5 6 0 -0.408262 0.162437 -1.409219 6 6 0 0.708152 0.972567 -0.794159 7 1 0 0.648687 1.996280 1.143232 8 1 0 -1.328647 0.686183 1.599913 9 1 0 -1.328647 0.686183 -1.599913 10 1 0 1.659022 0.576105 -1.128667 11 1 0 0.648687 1.996280 -1.143232 12 1 0 1.659022 0.576105 1.128667 13 1 0 -1.161556 -1.676059 2.062390 14 1 0 0.561349 -1.690365 1.464036 15 1 0 0.561349 -1.690365 -1.464036 16 1 0 -1.161556 -1.676059 -2.062390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510294 0.000000 3 C 2.497444 1.315068 0.000000 4 C 3.393374 3.330868 3.322861 0.000000 5 C 2.599532 2.818438 3.330868 1.315068 0.000000 6 C 1.588318 2.599532 3.393374 2.497444 1.510294 7 H 1.083224 2.133277 3.313306 4.309942 3.315890 8 H 2.209028 1.076003 2.069175 3.861872 3.190030 9 H 3.156287 3.190030 3.861872 2.069175 1.076003 10 H 2.181421 3.299341 3.826830 2.672793 2.126851 11 H 2.192033 3.315890 4.309942 3.313306 2.133277 12 H 1.083159 2.126851 2.672793 3.826830 3.299341 13 H 3.481298 2.091448 1.073332 3.854623 3.999949 14 H 2.749817 2.091895 1.074747 3.299191 3.553677 15 H 3.494596 3.553677 3.299191 1.074747 2.091895 16 H 4.320984 3.999949 3.854623 1.073332 2.091448 6 7 8 9 10 6 C 0.000000 7 H 2.192033 0.000000 8 H 3.156287 2.415525 0.000000 9 H 2.209028 3.626438 3.199826 0.000000 10 H 1.083159 2.863425 4.047646 3.026609 0.000000 11 H 1.083224 2.286464 3.626438 2.415525 1.742953 12 H 2.181421 1.742953 3.026609 4.047646 2.257334 13 H 4.320984 4.196177 2.412880 4.361258 4.817754 14 H 3.494596 3.701606 3.039494 4.313681 3.614399 15 H 2.749817 4.516284 4.313681 3.039494 2.540520 16 H 3.481298 5.199910 4.361258 2.412880 3.728236 11 12 13 14 15 11 H 0.000000 12 H 2.863425 0.000000 13 H 5.199910 3.728236 0.000000 14 H 4.516284 2.540520 1.823905 0.000000 15 H 3.701606 3.614399 3.924830 2.928073 0.000000 16 H 4.196177 4.817754 4.124781 3.924830 1.823905 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): 4.7311978 2.9733898 2.0930560 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3528221745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 12346391 trying DSYEV. SCF Done: E(RHF) = -231.677312091 A.U. after 10 cycles Convg = 0.2832D-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= 2.27D+01 2.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.86D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.38D-05 1.07D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-07 7.91D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.85D-10 4.97D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-12 2.59D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.31D-15 1.63D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060718 -0.000690762 -0.000058113 2 6 -0.000488902 -0.000322323 0.000102257 3 6 0.000514140 0.000988885 0.004227576 4 6 0.000514140 0.000988885 -0.004227576 5 6 -0.000488902 -0.000322323 -0.000102257 6 6 -0.000060718 -0.000690762 0.000058113 7 1 0.000037931 -0.000057506 -0.000001385 8 1 -0.000019201 -0.000115660 -0.000276191 9 1 -0.000019201 -0.000115660 0.000276191 10 1 -0.000029880 -0.000099752 0.000000992 11 1 0.000037931 -0.000057506 0.000001385 12 1 -0.000029880 -0.000099752 -0.000000992 13 1 0.000030770 0.000105917 0.000390398 14 1 0.000015860 0.000191201 0.000665624 15 1 0.000015860 0.000191201 -0.000665624 16 1 0.000030770 0.000105917 -0.000390398 ------------------------------------------------------------------- Cartesian Forces: Max 0.004227576 RMS 0.000928760 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 = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 7.26612 # 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 0.707842 0.968453 0.793791 2 6 0 -0.410998 0.161729 1.408960 3 6 0 -0.328952 -1.121146 1.686590 4 6 0 -0.328952 -1.121146 -1.686590 5 6 0 -0.410998 0.161729 -1.408960 6 6 0 0.707842 0.968453 -0.793791 7 1 0 0.651229 1.992300 1.143247 8 1 0 -1.336585 0.683248 1.579941 9 1 0 -1.336585 0.683248 -1.579941 10 1 0 1.657270 0.568949 -1.128763 11 1 0 0.651229 1.992300 -1.143247 12 1 0 1.657270 0.568949 1.128763 13 1 0 -1.159628 -1.668891 2.089069 14 1 0 0.570018 -1.683195 1.509880 15 1 0 0.570018 -1.683195 -1.509880 16 1 0 -1.159628 -1.668891 -2.089069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510311 0.000000 3 C 2.497691 1.315135 0.000000 4 C 3.404947 3.351855 3.373180 0.000000 5 C 2.598984 2.817920 3.351855 1.315135 0.000000 6 C 1.587583 2.598984 3.404947 2.497691 1.510311 7 H 1.083322 2.133054 3.309007 4.319986 3.315581 8 H 2.208858 1.076071 2.069430 3.865409 3.172101 9 H 3.145732 3.172101 3.865409 2.069430 1.076071 10 H 2.181108 3.299030 3.837670 2.666960 2.126516 11 H 2.191708 3.315581 4.319986 3.309007 2.133054 12 H 1.083154 2.126516 2.666960 3.837670 3.299030 13 H 3.481490 2.091450 1.073329 3.904568 4.018436 14 H 2.750094 2.091966 1.074836 3.367710 3.589675 15 H 3.515272 3.589675 3.367710 1.074836 2.091966 16 H 4.330579 4.018436 3.904568 1.073329 2.091450 6 7 8 9 10 6 C 0.000000 7 H 2.191708 0.000000 8 H 3.145732 2.419860 0.000000 9 H 2.208858 3.616735 3.159881 0.000000 10 H 1.083154 2.863577 4.038973 3.029817 0.000000 11 H 1.083322 2.286493 3.616735 2.419860 1.743060 12 H 2.181108 1.743060 3.029817 4.038973 2.257525 13 H 4.330579 4.192624 2.413107 4.361824 4.826726 14 H 3.515272 3.694629 3.039753 4.333841 3.635479 15 H 2.750094 4.533756 4.333841 3.039753 2.529728 16 H 3.481490 5.208780 4.361824 2.413107 3.723577 11 12 13 14 15 11 H 0.000000 12 H 2.863577 0.000000 13 H 5.208780 3.723577 0.000000 14 H 4.533756 2.529728 1.824099 0.000000 15 H 3.694629 3.635479 3.993034 3.019761 0.000000 16 H 4.192624 4.826726 4.178139 3.993034 1.824099 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): 4.7562119 2.9305239 2.0786504 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0695518439 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 12346391 trying DSYEV. SCF Done: E(RHF) = -231.677918442 A.U. after 10 cycles Convg = 0.2539D-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 2.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.79D-01 1.65D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.21D-05 1.04D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 7.54D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.50D-10 4.98D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-12 2.53D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-15 1.61D-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 -0.000031571 -0.000638693 -0.000053663 2 6 -0.000471368 -0.000370906 -0.000027875 3 6 0.000479955 0.000987473 0.003820611 4 6 0.000479955 0.000987473 -0.003820611 5 6 -0.000471368 -0.000370906 0.000027875 6 6 -0.000031571 -0.000638693 0.000053663 7 1 0.000033764 -0.000053663 -0.000000011 8 1 0.000006446 -0.000144143 -0.000288937 9 1 0.000006446 -0.000144143 0.000288936 10 1 -0.000027160 -0.000091654 -0.000001759 11 1 0.000033764 -0.000053663 0.000000011 12 1 -0.000027160 -0.000091654 0.000001759 13 1 0.000022551 0.000094835 0.000340212 14 1 -0.000012617 0.000216751 0.000632088 15 1 -0.000012617 0.000216751 -0.000632088 16 1 0.000022551 0.000094835 -0.000340212 ------------------------------------------------------------------- Cartesian Forces: Max 0.003820611 RMS 0.000848141 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 = 0.29072 NET REACTION COORDINATE UP TO THIS POINT = 7.55683 # 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 0.707668 0.964322 0.793422 2 6 0 -0.413747 0.160694 1.407919 3 6 0 -0.326274 -1.116009 1.711393 4 6 0 -0.326274 -1.116009 -1.711393 5 6 0 -0.413747 0.160694 -1.407919 6 6 0 0.707668 0.964322 -0.793422 7 1 0 0.653601 1.988247 1.143359 8 1 0 -1.344783 0.679135 1.557762 9 1 0 -1.344783 0.679135 -1.557762 10 1 0 1.655612 0.561862 -1.129033 11 1 0 0.653601 1.988247 -1.143359 12 1 0 1.655612 0.561862 1.129033 13 1 0 -1.158067 -1.661688 2.114368 14 1 0 0.578866 -1.674802 1.556852 15 1 0 0.578866 -1.674802 -1.556852 16 1 0 -1.158067 -1.661688 -2.114368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510297 0.000000 3 C 2.497896 1.315187 0.000000 4 C 3.416272 3.371607 3.422786 0.000000 5 C 2.597940 2.815839 3.371607 1.315187 0.000000 6 C 1.586844 2.597940 3.416272 2.497896 1.510297 7 H 1.083421 2.132879 3.304425 4.329685 3.314846 8 H 2.208643 1.076132 2.069662 3.866171 3.151329 9 H 3.134000 3.151329 3.866171 2.069662 1.076132 10 H 2.180919 3.298380 3.848525 2.661253 2.126255 11 H 2.191453 3.314846 4.329685 3.304425 2.132879 12 H 1.083147 2.126255 2.661253 3.848525 3.298380 13 H 3.481637 2.091449 1.073328 3.952985 4.035046 14 H 2.750344 2.092010 1.074901 3.436998 3.625492 15 H 3.536291 3.625492 3.436998 1.074901 2.092010 16 H 4.339601 4.035046 3.952985 1.073328 2.091449 6 7 8 9 10 6 C 0.000000 7 H 2.191453 0.000000 8 H 3.134000 2.424673 0.000000 9 H 2.208643 3.606018 3.115525 0.000000 10 H 1.083147 2.863978 4.029267 3.033139 0.000000 11 H 1.083421 2.286718 3.606018 2.424673 1.743218 12 H 2.180919 1.743218 3.033139 4.029267 2.258067 13 H 4.339601 4.188917 2.413322 4.358768 4.835351 14 H 3.536291 3.687071 3.039974 4.352271 3.657325 15 H 2.750344 4.551335 4.352271 3.039974 2.518943 16 H 3.481637 5.216987 4.358768 2.413322 3.719119 11 12 13 14 15 11 H 0.000000 12 H 2.863978 0.000000 13 H 5.216987 3.719119 0.000000 14 H 4.551335 2.518943 1.824262 0.000000 15 H 3.687071 3.657325 4.061399 3.113704 0.000000 16 H 4.188917 4.835351 4.228736 4.061399 1.824262 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): 4.7823855 2.8899135 2.0650270 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8130390326 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.678478427 A.U. after 10 cycles Convg = 0.2630D-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= 2.25D+01 2.47D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.72D-01 1.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-05 9.99D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 7.12D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-10 4.97D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-12 2.45D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-15 1.58D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012635 -0.000591345 -0.000050642 2 6 -0.000445650 -0.000413118 -0.000110911 3 6 0.000444840 0.000982030 0.003474954 4 6 0.000444840 0.000982030 -0.003474954 5 6 -0.000445650 -0.000413118 0.000110911 6 6 -0.000012635 -0.000591345 0.000050642 7 1 0.000029052 -0.000049928 0.000000706 8 1 0.000032107 -0.000167605 -0.000289943 9 1 0.000032107 -0.000167605 0.000289943 10 1 -0.000024578 -0.000083343 -0.000003843 11 1 0.000029052 -0.000049928 -0.000000706 12 1 -0.000024578 -0.000083343 0.000003843 13 1 0.000017418 0.000086057 0.000300908 14 1 -0.000040553 0.000237252 0.000596207 15 1 -0.000040553 0.000237252 -0.000596207 16 1 0.000017418 0.000086057 -0.000300908 ------------------------------------------------------------------- Cartesian Forces: Max 0.003474954 RMS 0.000780152 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 = 0.29073 NET REACTION COORDINATE UP TO THIS POINT = 7.84757 # 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 0.707587 0.960183 0.793048 2 6 0 -0.416445 0.159328 1.406302 3 6 0 -0.323701 -1.110549 1.735898 4 6 0 -0.323701 -1.110549 -1.735898 5 6 0 -0.416445 0.159328 -1.406302 6 6 0 0.707587 0.960183 -0.793048 7 1 0 0.655723 1.984142 1.143530 8 1 0 -1.352972 0.673882 1.534058 9 1 0 -1.352972 0.673882 -1.534058 10 1 0 1.654054 0.554941 -1.129452 11 1 0 0.655723 1.984142 -1.143530 12 1 0 1.654054 0.554941 1.129452 13 1 0 -1.156781 -1.654420 2.138659 14 1 0 0.587650 -1.665251 1.604564 15 1 0 0.587650 -1.665251 -1.604564 16 1 0 -1.156781 -1.654420 -2.138659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510264 0.000000 3 C 2.498090 1.315227 0.000000 4 C 3.427397 3.390371 3.471797 0.000000 5 C 2.596528 2.812605 3.390371 1.315227 0.000000 6 C 1.586095 2.596528 3.427397 2.498090 1.510264 7 H 1.083522 2.132730 3.299588 4.339066 3.313779 8 H 2.208386 1.076182 2.069863 3.864739 3.128509 9 H 3.121425 3.128509 3.864739 2.069863 1.076182 10 H 2.180831 3.297503 3.859482 2.655777 2.126058 11 H 2.191236 3.313779 4.339066 3.299588 2.132730 12 H 1.083138 2.126058 2.655777 3.859482 3.297503 13 H 3.481765 2.091441 1.073329 4.000251 4.050250 14 H 2.750608 2.092033 1.074943 3.506699 3.660958 15 H 3.557503 3.660958 3.506699 1.074943 2.092033 16 H 4.348208 4.050250 4.000251 1.073329 2.091441 6 7 8 9 10 6 C 0.000000 7 H 2.191236 0.000000 8 H 3.121425 2.429845 0.000000 9 H 2.208386 3.594595 3.068116 0.000000 10 H 1.083138 2.864564 4.018785 3.036455 0.000000 11 H 1.083522 2.287060 3.594595 2.429845 1.743410 12 H 2.180831 1.743410 3.036455 4.018785 2.258903 13 H 4.348208 4.185043 2.413508 4.352968 4.843822 14 H 3.557503 3.679029 3.040152 4.369039 3.679852 15 H 2.750608 4.568886 4.369039 3.040152 2.508426 16 H 3.481765 5.224659 4.352968 2.413508 3.714912 11 12 13 14 15 11 H 0.000000 12 H 2.864564 0.000000 13 H 5.224659 3.714912 0.000000 14 H 4.568886 2.508426 1.824394 0.000000 15 H 3.679029 3.679852 4.129754 3.209127 0.000000 16 H 4.185043 4.843822 4.277317 4.129754 1.824394 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): 4.8098701 2.8511286 2.0519500 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5783101604 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 12346391 trying DSYEV. SCF Done: E(RHF) = -231.678997482 A.U. after 10 cycles Convg = 0.2728D-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= 2.23D+01 2.47D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-01 1.62D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.42D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-05 9.52D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 6.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-10 4.96D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.44D-15 1.55D-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 -0.000002561 -0.000548450 -0.000048030 2 6 -0.000412443 -0.000448307 -0.000151806 3 6 0.000409043 0.000972167 0.003176469 4 6 0.000409043 0.000972167 -0.003176469 5 6 -0.000412443 -0.000448307 0.000151806 6 6 -0.000002561 -0.000548450 0.000048030 7 1 0.000024067 -0.000046347 0.000000895 8 1 0.000055257 -0.000184908 -0.000280291 9 1 0.000055257 -0.000184908 0.000280291 10 1 -0.000022091 -0.000075026 -0.000005243 11 1 0.000024067 -0.000046347 -0.000000895 12 1 -0.000022091 -0.000075026 0.000005243 13 1 0.000014303 0.000079235 0.000270283 14 1 -0.000065575 0.000251636 0.000557344 15 1 -0.000065575 0.000251636 -0.000557344 16 1 0.000014303 0.000079235 -0.000270283 ------------------------------------------------------------------- Cartesian Forces: Max 0.003176469 RMS 0.000721171 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 = 0.29075 NET REACTION COORDINATE UP TO THIS POINT = 8.13832 # 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 0.707551 0.956033 0.792669 2 6 0 -0.419035 0.157639 1.404335 3 6 0 -0.321245 -1.104782 1.760190 4 6 0 -0.321245 -1.104782 -1.760190 5 6 0 -0.419035 0.157639 -1.404335 6 6 0 0.707551 0.956033 -0.792669 7 1 0 0.657537 1.979997 1.143721 8 1 0 -1.360926 0.667567 1.509515 9 1 0 -1.360926 0.667567 -1.509515 10 1 0 1.652594 0.548256 -1.129983 11 1 0 0.657537 1.979997 -1.143721 12 1 0 1.652594 0.548256 1.129983 13 1 0 -1.155678 -1.647041 2.162328 14 1 0 0.596173 -1.654631 1.652663 15 1 0 0.596173 -1.654631 -1.652663 16 1 0 -1.155678 -1.647041 -2.162328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510220 0.000000 3 C 2.498295 1.315258 0.000000 4 C 3.438382 3.408444 3.520380 0.000000 5 C 2.594890 2.808669 3.408444 1.315258 0.000000 6 C 1.585338 2.594890 3.438382 2.498295 1.510220 7 H 1.083624 2.132584 3.294527 4.348169 3.312489 8 H 2.208095 1.076219 2.070023 3.861752 3.104466 9 H 3.108354 3.104466 3.861752 2.070023 1.076219 10 H 2.180821 3.296513 3.870617 2.650611 2.125911 11 H 2.191029 3.312489 4.348169 3.294527 2.132584 12 H 1.083129 2.125911 2.650611 3.870617 3.296513 13 H 3.481893 2.091427 1.073330 4.046785 4.064554 14 H 2.750920 2.092041 1.074966 3.576528 3.695971 15 H 3.578773 3.695971 3.576528 1.074966 2.092041 16 H 4.356561 4.064554 4.046785 1.073330 2.091427 6 7 8 9 10 6 C 0.000000 7 H 2.191029 0.000000 8 H 3.108354 2.435257 0.000000 9 H 2.208095 3.582783 3.019031 0.000000 10 H 1.083129 2.865266 4.007804 3.039669 0.000000 11 H 1.083624 2.287442 3.582783 2.435257 1.743620 12 H 2.180821 1.743620 3.039669 4.007804 2.259966 13 H 4.356561 4.180994 2.413649 4.345339 4.852322 14 H 3.578773 3.670600 3.040284 4.384314 3.702952 15 H 2.750920 4.586289 4.384314 3.040284 2.498385 16 H 3.481893 5.231932 4.345339 2.413649 3.710991 11 12 13 14 15 11 H 0.000000 12 H 2.865266 0.000000 13 H 5.231932 3.710991 0.000000 14 H 4.586289 2.498385 1.824499 0.000000 15 H 3.670600 3.702952 4.197999 3.305326 0.000000 16 H 4.180994 4.852322 4.324656 4.197999 1.824499 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): 4.8388399 2.8137055 2.0391747 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3597915518 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.679479005 A.U. after 10 cycles Convg = 0.2821D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D+01 2.46D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-05 9.00D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 6.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-10 4.95D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-12 2.35D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-15 1.53D-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 0.000000340 -0.000509620 -0.000045217 2 6 -0.000373364 -0.000475922 -0.000157152 3 6 0.000373167 0.000957550 0.002912704 4 6 0.000373167 0.000957550 -0.002912704 5 6 -0.000373364 -0.000475922 0.000157152 6 6 0.000000340 -0.000509620 0.000045217 7 1 0.000019095 -0.000042957 0.000000687 8 1 0.000074209 -0.000195641 -0.000261751 9 1 0.000074209 -0.000195641 0.000261751 10 1 -0.000019700 -0.000066917 -0.000005988 11 1 0.000019095 -0.000042957 -0.000000687 12 1 -0.000019700 -0.000066917 0.000005988 13 1 0.000012356 0.000073991 0.000246290 14 1 -0.000086103 0.000259517 0.000515491 15 1 -0.000086103 0.000259517 -0.000515491 16 1 0.000012356 0.000073991 -0.000246290 ------------------------------------------------------------------- Cartesian Forces: Max 0.002912704 RMS 0.000668286 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 = 0.29076 NET REACTION COORDINATE UP TO THIS POINT = 8.42907 # 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 0.707515 0.951860 0.792289 2 6 0 -0.421476 0.155644 1.402241 3 6 0 -0.318910 -1.098721 1.784360 4 6 0 -0.318910 -1.098721 -1.784360 5 6 0 -0.421476 0.155644 -1.402241 6 6 0 0.707515 0.951860 -0.792289 7 1 0 0.659011 1.975816 1.143896 8 1 0 -1.368476 0.660296 1.484781 9 1 0 -1.368476 0.660296 -1.484781 10 1 0 1.651224 0.541842 -1.130590 11 1 0 0.659011 1.975816 -1.143896 12 1 0 1.651224 0.541842 1.130590 13 1 0 -1.154667 -1.639498 2.185746 14 1 0 0.604291 -1.643042 1.700834 15 1 0 0.604291 -1.643042 -1.700834 16 1 0 -1.154667 -1.639498 -2.185746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510173 0.000000 3 C 2.498527 1.315282 0.000000 4 C 3.449282 3.426131 3.568719 0.000000 5 C 2.593172 2.804482 3.426131 1.315282 0.000000 6 C 1.584577 2.593172 3.449282 2.498527 1.510173 7 H 1.083727 2.132421 3.289270 4.357039 3.311086 8 H 2.207781 1.076242 2.070139 3.857850 3.079997 9 H 3.095125 3.079997 3.857850 2.070139 1.076242 10 H 2.180863 3.295522 3.881985 2.645806 2.125801 11 H 2.190810 3.311086 4.357039 3.289270 2.132421 12 H 1.083120 2.125801 2.645806 3.881985 3.295522 13 H 3.482037 2.091407 1.073331 4.093002 4.078451 14 H 2.751296 2.092039 1.074971 3.646253 3.730489 15 H 3.599978 3.730489 3.646253 1.074971 2.092039 16 H 4.364808 4.078451 4.093002 1.073331 2.091407 6 7 8 9 10 6 C 0.000000 7 H 2.190810 0.000000 8 H 3.095125 2.440799 0.000000 9 H 2.207781 3.570888 2.969562 0.000000 10 H 1.083120 2.866017 3.996597 3.042709 0.000000 11 H 1.083727 2.287793 3.570888 2.440799 1.743830 12 H 2.180863 1.743830 3.042709 3.996597 2.261179 13 H 4.364808 4.176766 2.413735 4.336766 4.861003 14 H 3.599978 3.661872 3.040371 4.398332 3.726493 15 H 2.751296 4.603436 4.398332 3.040371 2.488969 16 H 3.482037 5.238935 4.336766 2.413735 3.707374 11 12 13 14 15 11 H 0.000000 12 H 2.866017 0.000000 13 H 5.238935 3.707374 0.000000 14 H 4.603436 2.488969 1.824577 0.000000 15 H 3.661872 3.726493 4.266082 3.401669 0.000000 16 H 4.176766 4.861003 4.371493 4.266082 1.824577 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): 4.8694755 2.7771987 2.0264733 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1519122759 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.679925001 A.U. after 10 cycles Convg = 0.2874D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.46D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-01 1.59D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.12D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-05 8.93D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 6.65D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.46D-10 4.92D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-12 2.35D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-15 1.51D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002127 -0.000474393 -0.000041899 2 6 -0.000330581 -0.000495505 -0.000134477 3 6 0.000337943 0.000937859 0.002673367 4 6 0.000337944 0.000937859 -0.002673367 5 6 -0.000330581 -0.000495505 0.000134477 6 6 -0.000002127 -0.000474393 0.000041899 7 1 0.000014395 -0.000039778 0.000000211 8 1 0.000088098 -0.000199993 -0.000236525 9 1 0.000088098 -0.000199993 0.000236525 10 1 -0.000017431 -0.000059210 -0.000006147 11 1 0.000014395 -0.000039778 -0.000000211 12 1 -0.000017431 -0.000059210 0.000006147 13 1 0.000011006 0.000069960 0.000227074 14 1 -0.000101304 0.000261061 0.000471168 15 1 -0.000101304 0.000261061 -0.000471168 16 1 0.000011006 0.000069960 -0.000227074 ------------------------------------------------------------------- Cartesian Forces: Max 0.002673367 RMS 0.000619365 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 = 0.29076 NET REACTION COORDINATE UP TO THIS POINT = 8.71983 # 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 0.707437 0.947647 0.791911 2 6 0 -0.423739 0.153368 1.400231 3 6 0 -0.316688 -1.092378 1.808491 4 6 0 -0.316688 -1.092378 -1.808491 5 6 0 -0.423739 0.153368 -1.400231 6 6 0 0.707437 0.947647 -0.791911 7 1 0 0.660134 1.971595 1.144026 8 1 0 -1.375508 0.652193 1.460434 9 1 0 -1.375508 0.652193 -1.460434 10 1 0 1.649932 0.535707 -1.131234 11 1 0 0.660134 1.971595 -1.144026 12 1 0 1.649932 0.535707 1.131234 13 1 0 -1.153669 -1.631736 2.209237 14 1 0 0.611915 -1.630595 1.748800 15 1 0 0.611915 -1.630595 -1.748800 16 1 0 -1.153669 -1.631736 -2.209237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510129 0.000000 3 C 2.498793 1.315302 0.000000 4 C 3.460148 3.443725 3.616983 0.000000 5 C 2.591510 2.800462 3.443725 1.315302 0.000000 6 C 1.583822 2.591510 3.460148 2.498793 1.510129 7 H 1.083832 2.132222 3.283843 4.365715 3.309679 8 H 2.207458 1.076250 2.070211 3.853634 3.055829 9 H 3.082046 3.055829 3.853634 2.070211 1.076250 10 H 2.180935 3.294633 3.893615 2.641388 2.125712 11 H 2.190561 3.309679 4.365715 3.283843 2.132222 12 H 1.083112 2.125712 2.641388 3.893615 3.294633 13 H 3.482204 2.091384 1.073332 4.139274 4.092390 14 H 2.751744 2.092033 1.074962 3.715683 3.764505 15 H 3.621004 3.764505 3.715683 1.074962 2.092033 16 H 4.373079 4.092390 4.139274 1.073332 2.091384 6 7 8 9 10 6 C 0.000000 7 H 2.190561 0.000000 8 H 3.082046 2.446380 0.000000 9 H 2.207458 3.559195 2.920867 0.000000 10 H 1.083112 2.866754 3.985422 3.045526 0.000000 11 H 1.083832 2.288052 3.559195 2.446380 1.744028 12 H 2.180935 1.744028 3.045526 3.985422 2.262467 13 H 4.373079 4.172356 2.413763 4.328052 4.869983 14 H 3.621004 3.652923 3.040415 4.411366 3.750325 15 H 2.751744 4.620231 4.411366 3.040415 2.480269 16 H 3.482204 5.245784 4.328052 2.413763 3.704063 11 12 13 14 15 11 H 0.000000 12 H 2.866754 0.000000 13 H 5.245784 3.704063 0.000000 14 H 4.620231 2.480269 1.824635 0.000000 15 H 3.652923 3.750325 4.333976 3.497599 0.000000 16 H 4.172356 4.869983 4.418475 4.333976 1.824635 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9019484 2.7412201 2.0136523 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9495479220 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680336648 A.U. after 10 cycles Convg = 0.2876D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.37D-01 1.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.96D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-05 8.89D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-07 6.62D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-10 4.89D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-12 2.34D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.90D-15 1.49D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008170 -0.000442236 -0.000037996 2 6 -0.000286439 -0.000506789 -0.000091802 3 6 0.000304049 0.000912843 0.002450491 4 6 0.000304049 0.000912842 -0.002450491 5 6 -0.000286439 -0.000506788 0.000091802 6 6 -0.000008171 -0.000442236 0.000037996 7 1 0.000010174 -0.000036810 -0.000000416 8 1 0.000096735 -0.000198601 -0.000207015 9 1 0.000096735 -0.000198601 0.000207015 10 1 -0.000015318 -0.000052065 -0.000005822 11 1 0.000010174 -0.000036810 0.000000416 12 1 -0.000015319 -0.000052065 0.000005822 13 1 0.000009936 0.000066816 0.000211001 14 1 -0.000110966 0.000256841 0.000425277 15 1 -0.000110966 0.000256841 -0.000425277 16 1 0.000009936 0.000066816 -0.000211001 ------------------------------------------------------------------- Cartesian Forces: Max 0.002450491 RMS 0.000572980 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 = 0.29076 NET REACTION COORDINATE UP TO THIS POINT = 9.01059 # 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 0.707279 0.943370 0.791542 2 6 0 -0.425811 0.150840 1.398486 3 6 0 -0.314562 -1.085765 1.832652 4 6 0 -0.314562 -1.085765 -1.832652 5 6 0 -0.425811 0.150840 -1.398486 6 6 0 0.707279 0.943370 -0.791542 7 1 0 0.660917 1.967325 1.144084 8 1 0 -1.381959 0.643391 1.436961 9 1 0 -1.381959 0.643391 -1.436961 10 1 0 1.648701 0.529836 -1.131879 11 1 0 0.660917 1.967325 -1.144084 12 1 0 1.648701 0.529836 1.131879 13 1 0 -1.152617 -1.623706 2.233064 14 1 0 0.619005 -1.617400 1.796313 15 1 0 0.619005 -1.617400 -1.796313 16 1 0 -1.152617 -1.623706 -2.233064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510092 0.000000 3 C 2.499092 1.315321 0.000000 4 C 3.471015 3.461478 3.665305 0.000000 5 C 2.590023 2.796973 3.461478 1.315321 0.000000 6 C 1.583083 2.590023 3.471015 2.499092 1.510092 7 H 1.083937 2.131974 3.278268 4.374229 3.308362 8 H 2.207140 1.076245 2.070239 3.849635 3.032588 9 H 3.069385 3.032588 3.849635 2.070239 1.076245 10 H 2.181016 3.293932 3.905511 2.637357 2.125634 11 H 2.190269 3.308362 4.374229 3.278268 2.131974 12 H 1.083104 2.125634 2.637357 3.905511 3.293932 13 H 3.482395 2.091358 1.073334 4.185901 4.106753 14 H 2.752254 2.092028 1.074943 3.784649 3.798033 15 H 3.641747 3.798033 3.784649 1.074943 2.092028 16 H 4.381476 4.106753 4.185901 1.073334 2.091358 6 7 8 9 10 6 C 0.000000 7 H 2.190269 0.000000 8 H 3.069385 2.451921 0.000000 9 H 2.207140 3.547948 2.873923 0.000000 10 H 1.083104 2.867420 3.974510 3.048092 0.000000 11 H 1.083937 2.288169 3.547948 2.451921 1.744202 12 H 2.181016 1.744202 3.048092 3.974510 2.263757 13 H 4.381476 4.167767 2.413732 4.319886 4.879341 14 H 3.641747 3.643818 3.040422 4.423696 3.774281 15 H 2.752254 4.636587 4.423696 3.040422 2.472321 16 H 3.482395 5.252574 4.319886 2.413732 3.701045 11 12 13 14 15 11 H 0.000000 12 H 2.867420 0.000000 13 H 5.252574 3.701045 0.000000 14 H 4.636587 2.472321 1.824674 0.000000 15 H 3.643818 3.774281 4.401654 3.592625 0.000000 16 H 4.167767 4.879341 4.466128 4.401654 1.824674 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9364070 2.7054631 2.0005639 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7483346415 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680714746 A.U. after 10 cycles Convg = 0.2833D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-01 1.55D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-05 8.84D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-07 6.58D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.08D-10 4.85D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-12 2.35D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.77D-15 1.47D-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 -0.000016106 -0.000412533 -0.000033586 2 6 -0.000243160 -0.000509855 -0.000037243 3 6 0.000271995 0.000882424 0.002238359 4 6 0.000271995 0.000882424 -0.002238359 5 6 -0.000243160 -0.000509855 0.000037243 6 6 -0.000016106 -0.000412533 0.000033586 7 1 0.000006565 -0.000034037 -0.000001094 8 1 0.000100485 -0.000192425 -0.000175604 9 1 0.000100485 -0.000192425 0.000175604 10 1 -0.000013392 -0.000045586 -0.000005140 11 1 0.000006565 -0.000034037 0.000001093 12 1 -0.000013392 -0.000045586 0.000005140 13 1 0.000009006 0.000064272 0.000196688 14 1 -0.000115394 0.000247740 0.000378962 15 1 -0.000115394 0.000247740 -0.000378962 16 1 0.000009006 0.000064272 -0.000196688 ------------------------------------------------------------------- Cartesian Forces: Max 0.002238359 RMS 0.000528267 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 = 0.29076 NET REACTION COORDINATE UP TO THIS POINT = 9.30135 # 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 0.707013 0.939008 0.791185 2 6 0 -0.427692 0.148094 1.397153 3 6 0 -0.312511 -1.078895 1.856886 4 6 0 -0.312511 -1.078895 -1.856886 5 6 0 -0.427692 0.148094 -1.397153 6 6 0 0.707013 0.939008 -0.791185 7 1 0 0.661383 1.962994 1.144054 8 1 0 -1.387813 0.634021 1.414744 9 1 0 -1.387813 0.634021 -1.414744 10 1 0 1.647514 0.524196 -1.132494 11 1 0 0.661383 1.962994 -1.144054 12 1 0 1.647514 0.524196 1.132494 13 1 0 -1.151455 -1.615366 2.257415 14 1 0 0.625561 -1.603563 1.843165 15 1 0 0.625561 -1.603563 -1.843165 16 1 0 -1.151455 -1.615366 -2.257415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510065 0.000000 3 C 2.499417 1.315342 0.000000 4 C 3.481902 3.479589 3.713773 0.000000 5 C 2.588807 2.794306 3.479589 1.315342 0.000000 6 C 1.582370 2.588807 3.481902 2.499417 1.510065 7 H 1.084042 2.131667 3.272567 4.382603 3.307216 8 H 2.206839 1.076229 2.070229 3.846287 3.010768 9 H 3.057358 3.010768 3.846287 2.070229 1.076229 10 H 2.181089 3.293485 3.917651 2.633694 2.125553 11 H 2.189927 3.307216 4.382603 3.272567 2.131667 12 H 1.083099 2.125553 2.633694 3.917651 3.293485 13 H 3.482608 2.091333 1.073336 4.233096 4.121831 14 H 2.752810 2.092026 1.074916 3.853003 3.831097 15 H 3.662117 3.831097 3.853003 1.074916 2.092026 16 H 4.390067 4.121831 4.233096 1.073336 2.091333 6 7 8 9 10 6 C 0.000000 7 H 2.189927 0.000000 8 H 3.057358 2.457366 0.000000 9 H 2.206839 3.537347 2.829488 0.000000 10 H 1.083099 2.867972 3.964050 3.050399 0.000000 11 H 1.084042 2.288108 3.537347 2.457366 1.744342 12 H 2.181089 1.744342 3.050399 3.964050 2.264988 13 H 4.390067 4.163005 2.413649 4.312813 4.889113 14 H 3.662117 3.634607 3.040395 4.435587 3.798195 15 H 2.752810 4.652428 4.435587 3.040395 2.465116 16 H 3.482608 5.259375 4.312813 2.413649 3.698296 11 12 13 14 15 11 H 0.000000 12 H 2.867972 0.000000 13 H 5.259375 3.698296 0.000000 14 H 4.652428 2.465116 1.824699 0.000000 15 H 3.634607 3.798195 4.469080 3.686329 0.000000 16 H 4.163005 4.889113 4.514830 4.469080 1.824699 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): 4.9729670 2.6697180 1.9871118 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5448920716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681060016 A.U. after 10 cycles Convg = 0.2757D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.43D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.17D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-03 1.90D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-05 8.92D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-07 6.53D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.90D-10 4.80D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.35D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.73D-15 1.34D-08. Inverted reduced A of dimension 311 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 -0.000024434 -0.000384601 -0.000028848 2 6 -0.000202610 -0.000505255 0.000021493 3 6 0.000242091 0.000846812 0.002033283 4 6 0.000242091 0.000846812 -0.002033283 5 6 -0.000202610 -0.000505255 -0.000021493 6 6 -0.000024434 -0.000384601 0.000028848 7 1 0.000003627 -0.000031432 -0.000001737 8 1 0.000100148 -0.000182651 -0.000144456 9 1 0.000100148 -0.000182651 0.000144456 10 1 -0.000011664 -0.000039813 -0.000004241 11 1 0.000003627 -0.000031432 0.000001737 12 1 -0.000011665 -0.000039813 0.000004241 13 1 0.000008188 0.000062068 0.000183044 14 1 -0.000115346 0.000234872 0.000333438 15 1 -0.000115346 0.000234873 -0.000333438 16 1 0.000008188 0.000062068 -0.000183044 ------------------------------------------------------------------- Cartesian Forces: Max 0.002033283 RMS 0.000484775 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 = 0.29075 NET REACTION COORDINATE UP TO THIS POINT = 9.59211 # 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 0.706620 0.934539 0.790845 2 6 0 -0.429388 0.145163 1.396333 3 6 0 -0.310515 -1.071780 1.881211 4 6 0 -0.310515 -1.071780 -1.881211 5 6 0 -0.429388 0.145163 -1.396333 6 6 0 0.706620 0.934539 -0.790845 7 1 0 0.661569 1.958591 1.143923 8 1 0 -1.393093 0.624203 1.394036 9 1 0 -1.393093 0.624203 -1.394036 10 1 0 1.646353 0.518742 -1.133055 11 1 0 0.661569 1.958591 -1.143923 12 1 0 1.646353 0.518742 1.133055 13 1 0 -1.150144 -1.606689 2.282397 14 1 0 0.631616 -1.589181 1.889193 15 1 0 0.631616 -1.589181 -1.889193 16 1 0 -1.150144 -1.606689 -2.282397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510048 0.000000 3 C 2.499756 1.315366 0.000000 4 C 3.492816 3.498196 3.762421 0.000000 5 C 2.587929 2.792666 3.498196 1.315366 0.000000 6 C 1.581690 2.587929 3.492816 2.499756 1.510048 7 H 1.084147 2.131295 3.266755 4.390846 3.306298 8 H 2.206568 1.076202 2.070187 3.843901 2.990713 9 H 3.046114 2.990713 3.843901 2.070187 1.076202 10 H 2.181141 3.293337 3.929999 2.630367 2.125459 11 H 2.189530 3.306298 4.390846 3.266755 2.131295 12 H 1.083095 2.125459 2.630367 3.929999 3.293337 13 H 3.482835 2.091311 1.073338 4.280973 4.137817 14 H 2.753391 2.092030 1.074885 3.920620 3.863724 15 H 3.682037 3.863724 3.920620 1.074885 2.092030 16 H 4.398889 4.137817 4.280973 1.073338 2.091311 6 7 8 9 10 6 C 0.000000 7 H 2.189530 0.000000 8 H 3.046114 2.462678 0.000000 9 H 2.206568 3.527530 2.788073 0.000000 10 H 1.083095 2.868379 3.954181 3.052453 0.000000 11 H 1.084147 2.287847 3.527530 2.462678 1.744444 12 H 2.181141 1.744444 3.052453 3.954181 2.266110 13 H 4.398889 4.158082 2.413522 4.307211 4.899302 14 H 3.682037 3.625329 3.040345 4.447259 3.821912 15 H 2.753391 4.667695 4.447259 3.040345 2.458612 16 H 3.482835 5.266231 4.307211 2.413522 3.695786 11 12 13 14 15 11 H 0.000000 12 H 2.868379 0.000000 13 H 5.266231 3.695786 0.000000 14 H 4.667695 2.458612 1.824714 0.000000 15 H 3.625329 3.821912 4.536203 3.778386 0.000000 16 H 4.158082 4.899302 4.564794 4.536203 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): 5.0117063 2.6338758 1.9732522 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3369590457 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681373273 A.U. after 10 cycles Convg = 0.2658D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-01 1.52D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-05 9.03D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-07 6.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.73D-10 4.75D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-12 2.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.55D-15 1.37D-08. Inverted reduced A of dimension 312 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 -0.000031926 -0.000357727 -0.000024007 2 6 -0.000166135 -0.000494037 0.000077753 3 6 0.000214459 0.000806553 0.001833266 4 6 0.000214459 0.000806552 -0.001833266 5 6 -0.000166135 -0.000494037 -0.000077752 6 6 -0.000031926 -0.000357727 0.000024007 7 1 0.000001347 -0.000028959 -0.000002285 8 1 0.000096832 -0.000170570 -0.000115308 9 1 0.000096832 -0.000170570 0.000115307 10 1 -0.000010137 -0.000034727 -0.000003259 11 1 0.000001347 -0.000028959 0.000002285 12 1 -0.000010137 -0.000034727 0.000003259 13 1 0.000007495 0.000059971 0.000169299 14 1 -0.000111936 0.000219496 0.000289813 15 1 -0.000111936 0.000219496 -0.000289813 16 1 0.000007495 0.000059971 -0.000169299 ------------------------------------------------------------------- Cartesian Forces: Max 0.001833266 RMS 0.000442324 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 = 0.29075 NET REACTION COORDINATE UP TO THIS POINT = 9.88286 # 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 0.706089 0.929949 0.790525 2 6 0 -0.430917 0.142076 1.396079 3 6 0 -0.308551 -1.064431 1.905620 4 6 0 -0.308551 -1.064431 -1.905620 5 6 0 -0.430917 0.142076 -1.396079 6 6 0 0.706089 0.929949 -0.790525 7 1 0 0.661514 1.954104 1.143688 8 1 0 -1.397846 0.614032 1.374963 9 1 0 -1.397846 0.614032 -1.374963 10 1 0 1.645204 0.513428 -1.133546 11 1 0 0.661514 1.954104 -1.143688 12 1 0 1.645204 0.513428 1.133546 13 1 0 -1.148659 -1.597660 2.308042 14 1 0 0.637223 -1.574331 1.934289 15 1 0 0.637223 -1.574331 -1.934289 16 1 0 -1.148659 -1.597660 -2.308042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510041 0.000000 3 C 2.500097 1.315395 0.000000 4 C 3.503748 3.517364 3.811240 0.000000 5 C 2.587425 2.792159 3.517364 1.315395 0.000000 6 C 1.581050 2.587425 3.503748 2.500097 1.510041 7 H 1.084253 2.130857 3.260847 4.398961 3.305642 8 H 2.206335 1.076169 2.070121 3.842659 2.972604 9 H 3.035735 2.972604 3.842659 2.070121 1.076169 10 H 2.181164 3.293507 3.942503 2.627336 2.125348 11 H 2.189078 3.305642 4.398961 3.260847 2.130857 12 H 1.083093 2.125348 2.627336 3.942503 3.293507 13 H 3.483067 2.091295 1.073340 4.329557 4.154799 14 H 2.753971 2.092044 1.074853 3.987403 3.895938 15 H 3.701456 3.895938 3.987403 1.074853 2.092044 16 H 4.407950 4.154799 4.329557 1.073340 2.091295 6 7 8 9 10 6 C 0.000000 7 H 2.189078 0.000000 8 H 3.035735 2.467842 0.000000 9 H 2.206335 3.518574 2.749926 0.000000 10 H 1.083093 2.868622 3.944984 3.054269 0.000000 11 H 1.084253 2.287376 3.518574 2.467842 1.744504 12 H 2.181164 1.744504 3.054269 3.944984 2.267093 13 H 4.407950 4.153008 2.413362 4.303279 4.909877 14 H 3.701456 3.616005 3.040278 4.458878 3.845306 15 H 2.753971 4.682349 4.458878 3.040278 2.452744 16 H 3.483067 5.273158 4.303279 2.413362 3.693481 11 12 13 14 15 11 H 0.000000 12 H 2.868622 0.000000 13 H 5.273158 3.693481 0.000000 14 H 4.682349 2.452744 1.824722 0.000000 15 H 3.616005 3.845306 4.602966 3.868577 0.000000 16 H 4.153008 4.909877 4.616084 4.602966 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): 5.0526662 2.5979211 1.9589896 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1234170056 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681655479 A.U. after 10 cycles Convg = 0.2547D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.96D-01 1.51D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 9.08D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-07 6.41D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.57D-10 4.69D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-12 2.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-15 1.39D-08. Inverted reduced A of dimension 312 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 -0.000037708 -0.000331244 -0.000019288 2 6 -0.000134469 -0.000477632 0.000126580 3 6 0.000189070 0.000762490 0.001637587 4 6 0.000189071 0.000762490 -0.001637587 5 6 -0.000134469 -0.000477632 -0.000126579 6 6 -0.000037708 -0.000331244 0.000019288 7 1 -0.000000340 -0.000026579 -0.000002700 8 1 0.000091769 -0.000157428 -0.000089311 9 1 0.000091769 -0.000157428 0.000089311 10 1 -0.000008794 -0.000030253 -0.000002307 11 1 -0.000000340 -0.000026579 0.000002700 12 1 -0.000008794 -0.000030253 0.000002307 13 1 0.000006931 0.000057777 0.000155017 14 1 -0.000106460 0.000202869 0.000248915 15 1 -0.000106460 0.000202869 -0.000248915 16 1 0.000006931 0.000057777 -0.000155017 ------------------------------------------------------------------- Cartesian Forces: Max 0.001637587 RMS 0.000400902 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 = 0.29075 NET REACTION COORDINATE UP TO THIS POINT = 10.17361 # 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 0.705420 0.925227 0.790227 2 6 0 -0.432298 0.138856 1.396401 3 6 0 -0.306601 -1.056857 1.930092 4 6 0 -0.306601 -1.056857 -1.930092 5 6 0 -0.432298 0.138856 -1.396401 6 6 0 0.705420 0.925227 -0.790227 7 1 0 0.661256 1.949524 1.143350 8 1 0 -1.402136 0.603574 1.357526 9 1 0 -1.402136 0.603574 -1.357526 10 1 0 1.644054 0.508211 -1.133961 11 1 0 0.661256 1.949524 -1.143350 12 1 0 1.644054 0.508211 1.133961 13 1 0 -1.146993 -1.588279 2.334315 14 1 0 0.642448 -1.559066 1.978404 15 1 0 0.642448 -1.559066 -1.978404 16 1 0 -1.146993 -1.588279 -2.334315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510043 0.000000 3 C 2.500428 1.315430 0.000000 4 C 3.514681 3.537101 3.860184 0.000000 5 C 2.587300 2.792801 3.537101 1.315430 0.000000 6 C 1.580454 2.587300 3.514681 2.500428 1.510043 7 H 1.084358 2.130356 3.254849 4.406941 3.305256 8 H 2.206146 1.076132 2.070039 3.842611 2.956461 9 H 3.026235 2.956461 3.842611 2.070039 1.076132 10 H 2.181155 3.293993 3.955113 2.624561 2.125214 11 H 2.188574 3.305256 4.406941 3.254849 2.130356 12 H 1.083092 2.125214 2.624561 3.955113 3.293993 13 H 3.483297 2.091284 1.073342 4.378793 4.172772 14 H 2.754531 2.092067 1.074822 4.053301 3.927763 15 H 3.720349 3.927763 4.053301 1.074822 2.092067 16 H 4.417229 4.172772 4.378793 1.073342 2.091284 6 7 8 9 10 6 C 0.000000 7 H 2.188574 0.000000 8 H 3.026235 2.472861 0.000000 9 H 2.206146 3.510492 2.715053 0.000000 10 H 1.083092 2.868697 3.936480 3.055871 0.000000 11 H 1.084358 2.286700 3.510492 2.472861 1.744524 12 H 2.181155 1.744524 3.055871 3.936480 2.267922 13 H 4.417229 4.147797 2.413180 4.301048 4.920788 14 H 3.720349 3.606643 3.040201 4.470544 3.868290 15 H 2.754531 4.696372 4.470544 3.040201 2.447434 16 H 3.483297 5.280149 4.301048 2.413180 3.691350 11 12 13 14 15 11 H 0.000000 12 H 2.868697 0.000000 13 H 5.280149 3.691350 0.000000 14 H 4.696372 2.447434 1.824726 0.000000 15 H 3.606643 3.868290 4.669314 3.956808 0.000000 16 H 4.147797 4.920788 4.668629 4.669314 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): 5.0958600 2.5619134 1.9443664 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9041729415 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681907722 A.U. after 10 cycles Convg = 0.2433D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-01 1.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-05 9.10D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-07 6.34D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.41D-10 4.62D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.51D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-15 1.38D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041296 -0.000304611 -0.000014878 2 6 -0.000107753 -0.000457614 0.000165112 3 6 0.000165798 0.000715631 0.001446356 4 6 0.000165798 0.000715631 -0.001446356 5 6 -0.000107753 -0.000457614 -0.000165112 6 6 -0.000041296 -0.000304611 0.000014878 7 1 -0.000001530 -0.000024259 -0.000002969 8 1 0.000086104 -0.000144262 -0.000066989 9 1 0.000086104 -0.000144262 0.000066989 10 1 -0.000007611 -0.000026288 -0.000001464 11 1 -0.000001530 -0.000024259 0.000002969 12 1 -0.000007611 -0.000026288 0.000001464 13 1 0.000006464 0.000055321 0.000140069 14 1 -0.000100177 0.000186082 0.000211203 15 1 -0.000100177 0.000186082 -0.000211203 16 1 0.000006464 0.000055321 -0.000140069 ------------------------------------------------------------------- Cartesian Forces: Max 0.001446356 RMS 0.000360591 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 = 0.29076 NET REACTION COORDINATE UP TO THIS POINT = 10.46437 # 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 0.704620 0.920367 0.789951 2 6 0 -0.433552 0.135517 1.397267 3 6 0 -0.304654 -1.049065 1.954595 4 6 0 -0.304654 -1.049065 -1.954595 5 6 0 -0.433552 0.135517 -1.397267 6 6 0 0.704620 0.920367 -0.789951 7 1 0 0.660829 1.944846 1.142915 8 1 0 -1.406029 0.592863 1.341629 9 1 0 -1.406029 0.592863 -1.341629 10 1 0 1.642897 0.503053 -1.134300 11 1 0 0.660829 1.944846 -1.142915 12 1 0 1.642897 0.503053 1.134300 13 1 0 -1.145151 -1.578554 2.361134 14 1 0 0.647353 -1.543413 2.021546 15 1 0 0.647353 -1.543413 -2.021546 16 1 0 -1.145151 -1.578554 -2.361134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510052 0.000000 3 C 2.500738 1.315471 0.000000 4 C 3.525596 3.557362 3.909189 0.000000 5 C 2.587537 2.794534 3.557362 1.315471 0.000000 6 C 1.579901 2.587537 3.525596 2.500738 1.510052 7 H 1.084462 2.129797 3.248766 4.414774 3.305127 8 H 2.206003 1.076091 2.069947 3.843702 2.942181 9 H 3.017570 2.942181 3.843702 2.069947 1.076091 10 H 2.181114 3.294777 3.967782 2.622004 2.125059 11 H 2.188023 3.305127 4.414774 3.248766 2.129797 12 H 1.083094 2.125059 2.622004 3.967782 3.294777 13 H 3.483515 2.091281 1.073345 4.428579 4.191658 14 H 2.755054 2.092101 1.074793 4.118300 3.959223 15 H 3.738717 3.959223 4.118300 1.074793 2.092101 16 H 4.426691 4.191658 4.428579 1.073345 2.091281 6 7 8 9 10 6 C 0.000000 7 H 2.188023 0.000000 8 H 3.017570 2.477750 0.000000 9 H 2.206003 3.503244 2.683258 0.000000 10 H 1.083094 2.868613 3.928644 3.057287 0.000000 11 H 1.084462 2.285831 3.503244 2.477750 1.744506 12 H 2.181114 1.744506 3.057287 3.928644 2.268600 13 H 4.426691 4.142459 2.412986 4.300414 4.931973 14 H 3.738717 3.597238 3.040122 4.482299 3.890822 15 H 2.755054 4.709772 4.482299 3.040122 2.442608 16 H 3.483515 5.287180 4.300414 2.412986 3.689366 11 12 13 14 15 11 H 0.000000 12 H 2.868613 0.000000 13 H 5.287180 3.689366 0.000000 14 H 4.709772 2.442608 1.824727 0.000000 15 H 3.597238 3.890822 4.735208 4.043093 0.000000 16 H 4.142459 4.931973 4.722268 4.735208 1.824727 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): 5.1412853 2.5259606 1.9294490 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6799121275 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682131167 A.U. after 10 cycles Convg = 0.2324D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-01 1.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-03 1.85D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-05 9.08D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-07 6.27D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-10 4.55D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.53D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-15 1.36D-08. 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 -0.000042574 -0.000277476 -0.000010895 2 6 -0.000085652 -0.000435419 0.000192538 3 6 0.000144456 0.000666953 0.001260107 4 6 0.000144456 0.000666953 -0.001260107 5 6 -0.000085652 -0.000435419 -0.000192538 6 6 -0.000042574 -0.000277476 0.000010895 7 1 -0.000002324 -0.000021968 -0.000003096 8 1 0.000080715 -0.000131784 -0.000048308 9 1 0.000080715 -0.000131784 0.000048308 10 1 -0.000006560 -0.000022721 -0.000000767 11 1 -0.000002324 -0.000021968 0.000003096 12 1 -0.000006560 -0.000022721 0.000000767 13 1 0.000006032 0.000052494 0.000124556 14 1 -0.000094094 0.000169920 0.000176758 15 1 -0.000094094 0.000169920 -0.000176758 16 1 0.000006032 0.000052494 -0.000124556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001260107 RMS 0.000321522 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 = 0.29076 NET REACTION COORDINATE UP TO THIS POINT = 10.75513 # 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 0.703699 0.915370 0.789695 2 6 0 -0.434698 0.132067 1.398625 3 6 0 -0.302700 -1.041056 1.979094 4 6 0 -0.302700 -1.041056 -1.979094 5 6 0 -0.434698 0.132067 -1.398625 6 6 0 0.703699 0.915370 -0.789695 7 1 0 0.660255 1.940065 1.142393 8 1 0 -1.409591 0.581903 1.327113 9 1 0 -1.409591 0.581903 -1.327113 10 1 0 1.641730 0.497925 -1.134570 11 1 0 0.660255 1.940065 -1.142393 12 1 0 1.641730 0.497925 1.134570 13 1 0 -1.143147 -1.568498 2.388395 14 1 0 0.651998 -1.527376 2.063765 15 1 0 0.651998 -1.527376 -2.063765 16 1 0 -1.143147 -1.568498 -2.388395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510069 0.000000 3 C 2.501022 1.315517 0.000000 4 C 3.536472 3.578076 3.958188 0.000000 5 C 2.588099 2.797250 3.578076 1.315517 0.000000 6 C 1.579390 2.588099 3.536472 2.501022 1.510069 7 H 1.084566 2.129186 3.242597 4.422448 3.305231 8 H 2.205905 1.076050 2.069851 3.845804 2.929577 9 H 3.009664 2.929577 3.845804 2.069851 1.076050 10 H 2.181045 3.295828 3.980474 2.619636 2.124884 11 H 2.187430 3.305231 4.422448 3.242597 2.129186 12 H 1.083098 2.124884 2.619636 3.980474 3.295828 13 H 3.483717 2.091284 1.073347 4.478785 4.211335 14 H 2.755528 2.092145 1.074767 4.182423 3.990339 15 H 3.756583 3.990339 4.182423 1.074767 2.092145 16 H 4.436294 4.211335 4.478785 1.073347 2.091284 6 7 8 9 10 6 C 0.000000 7 H 2.187430 0.000000 8 H 3.009664 2.482537 0.000000 9 H 2.205905 3.496760 2.654227 0.000000 10 H 1.083098 2.868383 3.921416 3.058544 0.000000 11 H 1.084566 2.284786 3.496760 2.482537 1.744454 12 H 2.181045 1.744454 3.058544 3.921416 2.269140 13 H 4.436294 4.137003 2.412786 4.301188 4.943373 14 H 3.756583 3.587777 3.040044 4.494137 3.912897 15 H 2.755528 4.722569 4.494137 3.040044 2.438199 16 H 3.483717 5.294218 4.301188 2.412786 3.687509 11 12 13 14 15 11 H 0.000000 12 H 2.868383 0.000000 13 H 5.294218 3.687509 0.000000 14 H 4.722569 2.438199 1.824726 0.000000 15 H 3.587777 3.912897 4.800622 4.127530 0.000000 16 H 4.137003 4.943373 4.776791 4.800622 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): 5.1889361 2.4901913 1.9143133 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4517805382 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682326995 A.U. after 10 cycles Convg = 0.2227D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-03 1.83D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-05 9.03D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-07 6.20D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-10 4.47D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 2.55D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-15 1.34D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041705 -0.000249681 -0.000007393 2 6 -0.000067553 -0.000412128 0.000209624 3 6 0.000124832 0.000617238 0.001079476 4 6 0.000124832 0.000617238 -0.001079476 5 6 -0.000067553 -0.000412128 -0.000209624 6 6 -0.000041705 -0.000249681 0.000007393 7 1 -0.000002812 -0.000019686 -0.000003099 8 1 0.000076129 -0.000120352 -0.000032864 9 1 0.000076129 -0.000120352 0.000032864 10 1 -0.000005615 -0.000019453 -0.000000222 11 1 -0.000002812 -0.000019686 0.000003099 12 1 -0.000005615 -0.000019453 0.000000222 13 1 0.000005567 0.000049251 0.000108709 14 1 -0.000088844 0.000154811 0.000145378 15 1 -0.000088844 0.000154811 -0.000145378 16 1 0.000005567 0.000049251 -0.000108709 ------------------------------------------------------------------- Cartesian Forces: Max 0.001079476 RMS 0.000283855 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 = 0.29076 NET REACTION COORDINATE UP TO THIS POINT = 11.04589 # 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 0.702672 0.910237 0.789459 2 6 0 -0.435752 0.128507 1.400411 3 6 0 -0.300737 -1.032831 2.003558 4 6 0 -0.300737 -1.032831 -2.003558 5 6 0 -0.435752 0.128507 -1.400411 6 6 0 0.702672 0.910237 -0.789459 7 1 0 0.659555 1.935180 1.141792 8 1 0 -1.412877 0.570680 1.313797 9 1 0 -1.412877 0.570680 -1.313797 10 1 0 1.640552 0.492810 -1.134780 11 1 0 0.659555 1.935180 -1.141792 12 1 0 1.640552 0.492810 1.134780 13 1 0 -1.141001 -1.558126 2.415990 14 1 0 0.656430 -1.510944 2.105132 15 1 0 0.656430 -1.510944 -2.105132 16 1 0 -1.141001 -1.558126 -2.415990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510090 0.000000 3 C 2.501275 1.315569 0.000000 4 C 3.547293 3.599158 4.007117 0.000000 5 C 2.588946 2.800821 3.599158 1.315569 0.000000 6 C 1.578919 2.588946 3.547293 2.501275 1.510090 7 H 1.084668 2.128532 3.236339 4.429952 3.305535 8 H 2.205850 1.076008 2.069753 3.848760 2.918426 9 H 3.002421 2.918426 3.848760 2.069753 1.076008 10 H 2.180955 3.297113 3.993163 2.617433 2.124692 11 H 2.186801 3.305535 4.429952 3.236339 2.128532 12 H 1.083103 2.124692 2.617433 3.993163 3.297113 13 H 3.483898 2.091293 1.073349 4.529281 4.231669 14 H 2.755949 2.092199 1.074745 4.245716 4.021131 15 H 3.773979 4.021131 4.245716 1.074745 2.092199 16 H 4.445993 4.231669 4.529281 1.073349 2.091293 6 7 8 9 10 6 C 0.000000 7 H 2.186801 0.000000 8 H 3.002421 2.487251 0.000000 9 H 2.205850 3.490952 2.627594 0.000000 10 H 1.083103 2.868026 3.914719 3.059663 0.000000 11 H 1.084668 2.283584 3.490952 2.487251 1.744373 12 H 2.180955 1.744373 3.059663 3.914719 2.269561 13 H 4.445993 4.131436 2.412584 4.303143 4.954932 14 H 3.773979 3.578241 3.039968 4.506026 3.934535 15 H 2.755949 4.734797 4.506026 3.039968 2.434155 16 H 3.483898 5.301226 4.303143 2.412584 3.685766 11 12 13 14 15 11 H 0.000000 12 H 2.868026 0.000000 13 H 5.301226 3.685766 0.000000 14 H 4.734797 2.434155 1.824724 0.000000 15 H 3.578241 3.934535 4.865546 4.210265 0.000000 16 H 4.131436 4.954932 4.831981 4.865546 1.824724 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): 5.2388123 2.4547317 1.8990332 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2210809146 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682496364 A.U. after 10 cycles Convg = 0.2145D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D+01 2.34D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-01 1.44D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-03 1.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-05 8.96D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 6.12D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-10 4.40D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-12 2.56D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-15 1.32D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039009 -0.000221220 -0.000004366 2 6 -0.000052752 -0.000388391 0.000218017 3 6 0.000106713 0.000566988 0.000904999 4 6 0.000106713 0.000566988 -0.000904999 5 6 -0.000052752 -0.000388391 -0.000218017 6 6 -0.000039009 -0.000221220 0.000004366 7 1 -0.000003062 -0.000017400 -0.000002999 8 1 0.000072549 -0.000110031 -0.000020089 9 1 0.000072549 -0.000110031 0.000020089 10 1 -0.000004754 -0.000016409 0.000000190 11 1 -0.000003062 -0.000017400 0.000002999 12 1 -0.000004754 -0.000016409 -0.000000190 13 1 0.000005019 0.000045595 0.000092791 14 1 -0.000084703 0.000140868 0.000116710 15 1 -0.000084703 0.000140868 -0.000116710 16 1 0.000005019 0.000045595 -0.000092791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904999 RMS 0.000247762 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 = 0.29077 NET REACTION COORDINATE UP TO THIS POINT = 11.33666 # 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 0.701551 0.904971 0.789241 2 6 0 -0.436728 0.124833 1.402561 3 6 0 -0.298763 -1.024388 2.027961 4 6 0 -0.298763 -1.024388 -2.027961 5 6 0 -0.436728 0.124833 -1.402561 6 6 0 0.701551 0.904971 -0.789241 7 1 0 0.658737 1.930189 1.141123 8 1 0 -1.415930 0.559171 1.301502 9 1 0 -1.415930 0.559171 -1.301502 10 1 0 1.639365 0.487693 -1.134941 11 1 0 0.658737 1.930189 -1.141123 12 1 0 1.639365 0.487693 1.134941 13 1 0 -1.138732 -1.547452 2.443819 14 1 0 0.660685 -1.494099 2.145727 15 1 0 0.660685 -1.494099 -2.145727 16 1 0 -1.138732 -1.547452 -2.443819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510117 0.000000 3 C 2.501496 1.315625 0.000000 4 C 3.558045 3.620528 4.055922 0.000000 5 C 2.590037 2.805121 3.620528 1.315625 0.000000 6 C 1.578483 2.590037 3.558045 2.501496 1.510117 7 H 1.084769 2.127840 3.229987 4.437277 3.306007 8 H 2.205837 1.075965 2.069653 3.852408 2.908512 9 H 2.995749 2.908512 3.852408 2.069653 1.075965 10 H 2.180847 3.298597 4.005830 2.615380 2.124488 11 H 2.186141 3.306007 4.437277 3.229987 2.127840 12 H 1.083109 2.124488 2.615380 4.005830 3.298597 13 H 3.484056 2.091308 1.073351 4.579952 4.252527 14 H 2.756313 2.092261 1.074727 4.308230 4.051618 15 H 3.790943 4.051618 4.308230 1.074727 2.092261 16 H 4.455749 4.252527 4.579952 1.073351 2.091308 6 7 8 9 10 6 C 0.000000 7 H 2.186141 0.000000 8 H 2.995749 2.491919 0.000000 9 H 2.205837 3.485736 2.603005 0.000000 10 H 1.083109 2.867559 3.908477 3.060667 0.000000 11 H 1.084769 2.282245 3.485736 2.491919 1.744266 12 H 2.180847 1.744266 3.060667 3.908477 2.269882 13 H 4.455749 4.125761 2.412382 4.306057 4.966605 14 H 3.790943 3.568611 3.039896 4.517925 3.955768 15 H 2.756313 4.746487 4.517925 3.039896 2.430433 16 H 3.484056 5.308172 4.306057 2.412382 3.684128 11 12 13 14 15 11 H 0.000000 12 H 2.867559 0.000000 13 H 5.308172 3.684128 0.000000 14 H 4.746487 2.430433 1.824721 0.000000 15 H 3.568611 3.955768 4.929978 4.291455 0.000000 16 H 4.125761 4.966605 4.887637 4.929978 1.824721 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): 5.2909239 2.4196917 1.8836737 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9890506640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682640382 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= 1.97D+01 2.32D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-01 1.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-03 1.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-05 8.87D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-07 6.03D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.80D-10 4.40D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-12 2.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-15 1.30D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034855 -0.000192170 -0.000001776 2 6 -0.000040592 -0.000364498 0.000219593 3 6 0.000089894 0.000516444 0.000737014 4 6 0.000089894 0.000516444 -0.000737014 5 6 -0.000040592 -0.000364498 -0.000219593 6 6 -0.000034855 -0.000192170 0.000001776 7 1 -0.000003125 -0.000015106 -0.000002817 8 1 0.000069955 -0.000100696 -0.000009409 9 1 0.000069955 -0.000100696 0.000009409 10 1 -0.000003961 -0.000013537 0.000000494 11 1 -0.000003125 -0.000015106 0.000002817 12 1 -0.000003961 -0.000013537 -0.000000494 13 1 0.000004362 0.000041567 0.000077030 14 1 -0.000081679 0.000127996 0.000090359 15 1 -0.000081679 0.000127996 -0.000090359 16 1 0.000004362 0.000041567 -0.000077030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737014 RMS 0.000213437 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 = 0.29077 NET REACTION COORDINATE UP TO THIS POINT = 11.62742 # 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 0.700348 0.899577 0.789040 2 6 0 -0.437634 0.121043 1.405019 3 6 0 -0.296780 -1.015724 2.052279 4 6 0 -0.296780 -1.015724 -2.052279 5 6 0 -0.437634 0.121043 -1.405019 6 6 0 0.700348 0.899577 -0.789040 7 1 0 0.657812 1.925094 1.140393 8 1 0 -1.418785 0.547349 1.290074 9 1 0 -1.418785 0.547349 -1.290074 10 1 0 1.638171 0.482566 -1.135061 11 1 0 0.657812 1.925094 -1.140393 12 1 0 1.638171 0.482566 1.135061 13 1 0 -1.136360 -1.536491 2.471795 14 1 0 0.664790 -1.476818 2.185623 15 1 0 0.664790 -1.476818 -2.185623 16 1 0 -1.136360 -1.536491 -2.471795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510149 0.000000 3 C 2.501682 1.315684 0.000000 4 C 3.568716 3.642113 4.104558 0.000000 5 C 2.591335 2.810038 3.642113 1.315684 0.000000 6 C 1.578080 2.591335 3.568716 2.501682 1.510149 7 H 1.084869 2.127117 3.223537 4.444413 3.306618 8 H 2.205862 1.075921 2.069553 3.856607 2.899641 9 H 2.989566 2.899641 3.856607 2.069553 1.075921 10 H 2.180728 3.300254 4.018463 2.613465 2.124275 11 H 2.185453 3.306618 4.444413 3.223537 2.127117 12 H 1.083116 2.124275 2.613465 4.018463 3.300254 13 H 3.484191 2.091326 1.073353 4.630696 4.273795 14 H 2.756622 2.092329 1.074712 4.370016 4.081815 15 H 3.807511 4.081815 4.370016 1.074712 2.092329 16 H 4.465531 4.273795 4.630696 1.073353 2.091326 6 7 8 9 10 6 C 0.000000 7 H 2.185453 0.000000 8 H 2.989566 2.496566 0.000000 9 H 2.205862 3.481035 2.580147 0.000000 10 H 1.083116 2.866998 3.902622 3.061570 0.000000 11 H 1.084869 2.280785 3.481035 2.496566 1.744138 12 H 2.180728 1.744138 3.061570 3.902622 2.270122 13 H 4.465531 4.119982 2.412181 4.309734 4.978356 14 H 3.807511 3.558871 3.039827 4.529791 3.976632 15 H 2.756622 4.757671 4.529791 3.039827 2.427003 16 H 3.484191 5.315028 4.309734 2.412181 3.682590 11 12 13 14 15 11 H 0.000000 12 H 2.866998 0.000000 13 H 5.315028 3.682590 0.000000 14 H 4.757671 2.427003 1.824717 0.000000 15 H 3.558871 3.976632 4.993921 4.371247 0.000000 16 H 4.119982 4.978356 4.943591 4.993921 1.824717 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): 5.3452927 2.3851597 1.8682883 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7567457542 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682760090 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= 1.94D+01 2.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-01 1.41D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-03 1.79D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-05 8.87D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-07 5.95D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.65D-10 4.44D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.58D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-15 1.27D-08. 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 -0.000029577 -0.000162630 0.000000432 2 6 -0.000030526 -0.000340503 0.000216045 3 6 0.000074192 0.000465659 0.000575645 4 6 0.000074192 0.000465659 -0.000575645 5 6 -0.000030526 -0.000340503 -0.000216045 6 6 -0.000029577 -0.000162630 -0.000000432 7 1 -0.000003035 -0.000012800 -0.000002571 8 1 0.000068215 -0.000092148 -0.000000338 9 1 0.000068216 -0.000092148 0.000000338 10 1 -0.000003227 -0.000010801 0.000000719 11 1 -0.000003035 -0.000012800 0.000002571 12 1 -0.000003227 -0.000010801 -0.000000719 13 1 0.000003597 0.000037222 0.000061591 14 1 -0.000079639 0.000116001 0.000065966 15 1 -0.000079639 0.000116001 -0.000065966 16 1 0.000003597 0.000037222 -0.000061591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575645 RMS 0.000181128 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 = 0.29077 NET REACTION COORDINATE UP TO THIS POINT = 11.91820 # 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 0.699073 0.894058 0.788853 2 6 0 -0.438479 0.117131 1.407739 3 6 0 -0.294789 -1.006837 2.076495 4 6 0 -0.294789 -1.006837 -2.076495 5 6 0 -0.438479 0.117131 -1.407739 6 6 0 0.699073 0.894058 -0.788853 7 1 0 0.656783 1.919893 1.139608 8 1 0 -1.421467 0.535186 1.279382 9 1 0 -1.421467 0.535186 -1.279382 10 1 0 1.636973 0.477425 -1.135148 11 1 0 0.656783 1.919893 -1.139608 12 1 0 1.636973 0.477425 1.135148 13 1 0 -1.133898 -1.525251 2.499851 14 1 0 0.668764 -1.459080 2.224884 15 1 0 0.668764 -1.459080 -2.224884 16 1 0 -1.133898 -1.525251 -2.499851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510185 0.000000 3 C 2.501836 1.315746 0.000000 4 C 3.579300 3.663855 4.152990 0.000000 5 C 2.592809 2.815477 3.663855 1.315746 0.000000 6 C 1.577707 2.592809 3.579300 2.501836 1.510185 7 H 1.084968 2.126368 3.216985 4.451355 3.307344 8 H 2.205923 1.075877 2.069451 3.861236 2.891652 9 H 2.983802 2.891652 3.861236 2.069451 1.075877 10 H 2.180601 3.302057 4.031053 2.611680 2.124057 11 H 2.184740 3.307344 4.451355 3.216985 2.126368 12 H 1.083125 2.124057 2.611680 4.031053 3.302057 13 H 3.484301 2.091349 1.073354 4.681432 4.295380 14 H 2.756875 2.092404 1.074699 4.431119 4.111736 15 H 3.823714 4.111736 4.431119 1.074699 2.092404 16 H 4.475312 4.295380 4.681432 1.073354 2.091349 6 7 8 9 10 6 C 0.000000 7 H 2.184740 0.000000 8 H 2.983802 2.501214 0.000000 9 H 2.205923 3.476787 2.558763 0.000000 10 H 1.083125 2.866357 3.897094 3.062384 0.000000 11 H 1.084968 2.279217 3.476787 2.501214 1.743991 12 H 2.180601 1.743991 3.062384 3.897094 2.270295 13 H 4.475312 4.114100 2.411980 4.314012 4.990156 14 H 3.823714 3.549004 3.039760 4.541590 3.997160 15 H 2.756875 4.768376 4.541590 3.039760 2.423841 16 H 3.484301 5.321769 4.314012 2.411980 3.681149 11 12 13 14 15 11 H 0.000000 12 H 2.866357 0.000000 13 H 5.321769 3.681149 0.000000 14 H 4.768376 2.423841 1.824713 0.000000 15 H 3.549004 3.997160 5.057380 4.449767 0.000000 16 H 4.114100 4.990156 4.999702 5.057380 1.824713 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): 5.4019507 2.3512030 1.8529196 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5250134514 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682856458 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= 1.92D+01 2.29D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.35D-03 1.77D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 8.95D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-07 5.86D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.50D-10 4.47D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-12 2.58D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-15 1.25D-08. 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 -0.000023450 -0.000132685 0.000002311 2 6 -0.000022132 -0.000316348 0.000208722 3 6 0.000059451 0.000414585 0.000420832 4 6 0.000059451 0.000414585 -0.000420832 5 6 -0.000022132 -0.000316348 -0.000208722 6 6 -0.000023450 -0.000132685 -0.000002311 7 1 -0.000002816 -0.000010482 -0.000002275 8 1 0.000067170 -0.000084181 0.000007499 9 1 0.000067170 -0.000084181 -0.000007499 10 1 -0.000002542 -0.000008176 0.000000886 11 1 -0.000002816 -0.000010482 0.000002275 12 1 -0.000002542 -0.000008176 -0.000000886 13 1 0.000002734 0.000032611 0.000046576 14 1 -0.000078414 0.000104676 0.000043230 15 1 -0.000078414 0.000104676 -0.000043230 16 1 0.000002734 0.000032611 -0.000046576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420832 RMS 0.000151227 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 = 0.29078 NET REACTION COORDINATE UP TO THIS POINT = 12.20897 # 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 0.697735 0.888417 0.788680 2 6 0 -0.439267 0.113094 1.410680 3 6 0 -0.292793 -0.997724 2.100594 4 6 0 -0.292793 -0.997724 -2.100594 5 6 0 -0.439267 0.113094 -1.410680 6 6 0 0.697735 0.888417 -0.788680 7 1 0 0.655655 1.914588 1.138776 8 1 0 -1.423994 0.522661 1.269320 9 1 0 -1.423994 0.522661 -1.269320 10 1 0 1.635773 0.472265 -1.135207 11 1 0 0.655655 1.914588 -1.138776 12 1 0 1.635773 0.472265 1.135207 13 1 0 -1.131362 -1.513744 2.527929 14 1 0 0.672621 -1.440866 2.263560 15 1 0 0.672621 -1.440866 -2.263560 16 1 0 -1.131362 -1.513744 -2.527929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510226 0.000000 3 C 2.501957 1.315809 0.000000 4 C 3.589788 3.685705 4.201189 0.000000 5 C 2.594434 2.821360 3.685705 1.315809 0.000000 6 C 1.577361 2.594434 3.589788 2.501957 1.510226 7 H 1.085064 2.125597 3.210328 4.458097 3.308166 8 H 2.206021 1.075832 2.069349 3.866201 2.884412 9 H 2.978402 2.884412 3.866201 2.069349 1.075832 10 H 2.180468 3.303989 4.043593 2.610020 2.123837 11 H 2.184007 3.308165 4.458097 3.210328 2.125597 12 H 1.083134 2.123837 2.610020 4.043593 3.303989 13 H 3.484388 2.091374 1.073355 4.732093 4.317203 14 H 2.757074 2.092485 1.074689 4.491574 4.141392 15 H 3.839578 4.141392 4.491574 1.074689 2.092485 16 H 4.485072 4.317203 4.732093 1.073355 2.091374 6 7 8 9 10 6 C 0.000000 7 H 2.184007 0.000000 8 H 2.978402 2.505881 0.000000 9 H 2.206021 3.472942 2.538640 0.000000 10 H 1.083134 2.865646 3.891846 3.063120 0.000000 11 H 1.085064 2.277552 3.472942 2.505881 1.743829 12 H 2.180468 1.743829 3.063120 3.891846 2.270415 13 H 4.485072 4.108118 2.411779 4.318759 5.001984 14 H 3.839578 3.538996 3.039695 4.553292 4.017381 15 H 2.757074 4.778624 4.553293 3.039695 2.420932 16 H 3.484388 5.328378 4.318759 2.411779 3.679802 11 12 13 14 15 11 H 0.000000 12 H 2.865646 0.000000 13 H 5.328378 3.679802 0.000000 14 H 4.778624 2.420932 1.824707 0.000000 15 H 3.538996 4.017381 5.120355 4.527120 0.000000 16 H 4.108118 5.001984 5.055859 5.120355 1.824707 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): 5.4609387 2.3178716 1.8376011 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2945162845 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682930376 A.U. after 10 cycles Convg = 0.1934D-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= 1.89D+01 2.27D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-01 1.37D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.21D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-05 9.00D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-07 5.78D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-10 4.50D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.58D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-15 1.22D-08. 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 -0.000016680 -0.000102393 0.000003909 2 6 -0.000015096 -0.000291940 0.000198634 3 6 0.000045544 0.000363134 0.000272382 4 6 0.000045544 0.000363134 -0.000272382 5 6 -0.000015096 -0.000291940 -0.000198634 6 6 -0.000016680 -0.000102393 -0.000003909 7 1 -0.000002486 -0.000008151 -0.000001939 8 1 0.000066681 -0.000076621 0.000014384 9 1 0.000066681 -0.000076621 -0.000014384 10 1 -0.000001903 -0.000005646 0.000001012 11 1 -0.000002486 -0.000008151 0.000001939 12 1 -0.000001903 -0.000005646 -0.000001012 13 1 0.000001788 0.000027779 0.000032045 14 1 -0.000077849 0.000093838 0.000021907 15 1 -0.000077849 0.000093838 -0.000021907 16 1 0.000001788 0.000027779 -0.000032045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363134 RMS 0.000124433 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 = 0.29078 NET REACTION COORDINATE UP TO THIS POINT = 12.49975 # 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 0.696341 0.882656 0.788519 2 6 0 -0.440003 0.108928 1.413811 3 6 0 -0.290792 -0.988383 2.124564 4 6 0 -0.290792 -0.988383 -2.124564 5 6 0 -0.440003 0.108928 -1.413811 6 6 0 0.696341 0.882656 -0.788519 7 1 0 0.654430 1.909178 1.137900 8 1 0 -1.426379 0.509750 1.259802 9 1 0 -1.426379 0.509750 -1.259802 10 1 0 1.634574 0.467085 -1.135245 11 1 0 0.654430 1.909178 -1.137900 12 1 0 1.634574 0.467085 1.135245 13 1 0 -1.128760 -1.501977 2.555983 14 1 0 0.676371 -1.422156 2.301695 15 1 0 0.676371 -1.422156 -2.301695 16 1 0 -1.128760 -1.501977 -2.555983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510273 0.000000 3 C 2.502046 1.315874 0.000000 4 C 3.600177 3.707621 4.249128 0.000000 5 C 2.596188 2.827623 3.707621 1.315874 0.000000 6 C 1.577039 2.596188 3.600177 2.502046 1.510273 7 H 1.085159 2.124808 3.203562 4.464636 3.309066 8 H 2.206153 1.075786 2.069245 3.871420 2.877813 9 H 2.973319 2.877813 3.871420 2.069245 1.075786 10 H 2.180333 3.306030 4.056079 2.608481 2.123616 11 H 2.183253 3.309066 4.464636 3.203562 2.124808 12 H 1.083143 2.123616 2.608481 4.056079 3.306030 13 H 3.484451 2.091401 1.073355 4.782624 4.339202 14 H 2.757220 2.092569 1.074681 4.551410 4.170791 15 H 3.855125 4.170791 4.551410 1.074681 2.092569 16 H 4.494794 4.339202 4.782624 1.073355 2.091401 6 7 8 9 10 6 C 0.000000 7 H 2.183253 0.000000 8 H 2.973319 2.510583 0.000000 9 H 2.206153 3.469459 2.519604 0.000000 10 H 1.083143 2.864874 3.886838 3.063784 0.000000 11 H 1.085159 2.275800 3.469459 2.510583 1.743652 12 H 2.180333 1.743652 3.063784 3.886838 2.270491 13 H 4.494794 4.102037 2.411578 4.323869 5.013820 14 H 3.855125 3.528837 3.039632 4.564875 4.037319 15 H 2.757220 4.788432 4.564875 3.039632 2.418262 16 H 3.484451 5.334840 4.323869 2.411578 3.678548 11 12 13 14 15 11 H 0.000000 12 H 2.864874 0.000000 13 H 5.334840 3.678548 0.000000 14 H 4.788432 2.418262 1.824701 0.000000 15 H 3.528837 4.037319 5.182848 4.603390 0.000000 16 H 4.102037 5.013820 5.111967 5.182848 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): 5.5223048 2.2852020 1.8223595 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0657722002 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682982663 A.U. after 10 cycles Convg = 0.1904D-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= 1.86D+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= 4.93D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-05 9.03D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-07 5.86D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.21D-10 4.52D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-12 2.58D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-15 1.19D-08. 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 -0.000009423 -0.000071786 0.000005269 2 6 -0.000009187 -0.000267187 0.000186536 3 6 0.000032377 0.000311208 0.000130024 4 6 0.000032377 0.000311208 -0.000130024 5 6 -0.000009187 -0.000267188 -0.000186536 6 6 -0.000009423 -0.000071786 -0.000005269 7 1 -0.000002057 -0.000005806 -0.000001571 8 1 0.000066644 -0.000069332 0.000020532 9 1 0.000066645 -0.000069333 -0.000020532 10 1 -0.000001305 -0.000003196 0.000001109 11 1 -0.000002057 -0.000005805 0.000001571 12 1 -0.000001305 -0.000003196 -0.000001109 13 1 0.000000775 0.000022757 0.000018024 14 1 -0.000077825 0.000083342 0.000001797 15 1 -0.000077825 0.000083343 -0.000001797 16 1 0.000000775 0.000022757 -0.000018024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311208 RMS 0.000102045 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29079 NET REACTION COORDINATE UP TO THIS POINT = 12.79054 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001435 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696235 0.998641 1.091086 2 6 0 -0.361154 0.184561 1.389945 3 6 0 -0.363965 -1.168788 1.049176 4 6 0 -0.363965 -1.168788 -1.049176 5 6 0 -0.361154 0.184561 -1.389945 6 6 0 0.696235 0.998641 -1.091086 7 1 0 0.636354 2.054219 1.277500 8 1 0 -1.315975 0.649095 1.566427 9 1 0 -1.315975 0.649095 -1.566427 10 1 0 1.690931 0.593559 -1.082441 11 1 0 0.636354 2.054219 -1.277500 12 1 0 1.690931 0.593559 1.082441 13 1 0 -1.232061 -1.760499 1.275470 14 1 0 0.564676 -1.707992 1.110486 15 1 0 0.564676 -1.707992 -1.110486 16 1 0 -1.232061 -1.760499 -1.275470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367522 0.000000 3 C 2.413199 1.395595 0.000000 4 C 3.225290 2.789421 2.098351 0.000000 5 C 2.817147 2.779890 2.789421 1.395595 0.000000 6 C 2.182173 2.817147 3.225290 2.413199 1.367522 7 H 1.073582 2.122095 3.382387 4.099004 3.406744 8 H 2.096931 1.076393 2.116264 3.324515 3.141276 9 H 3.351649 3.141276 3.324515 2.116264 1.076393 10 H 2.424404 3.238985 3.445614 2.707318 2.114921 11 H 2.593845 3.406744 4.099004 3.382387 2.122095 12 H 1.074052 2.114921 2.707318 3.445614 3.238985 13 H 3.371228 2.134207 1.074673 2.551018 3.412649 14 H 2.709898 2.125327 1.075581 2.411898 3.269720 15 H 3.491431 3.269720 2.411898 1.075581 2.125327 16 H 4.114823 3.412649 2.551018 1.074673 2.134207 6 7 8 9 10 6 C 0.000000 7 H 2.593845 0.000000 8 H 3.351649 2.422693 0.000000 9 H 2.096931 3.724766 3.132855 0.000000 10 H 1.074052 2.969003 4.007627 3.046114 0.000000 11 H 1.073582 2.555000 3.724766 2.422693 1.812100 12 H 2.424404 1.812100 3.046114 4.007627 2.164882 13 H 4.114823 4.247711 2.428547 3.726871 4.432293 14 H 3.491431 3.766598 3.049687 4.032192 3.372612 15 H 2.709898 4.456663 4.032192 3.049687 2.562493 16 H 3.371228 4.955875 3.726871 2.428547 3.758022 11 12 13 14 15 11 H 0.000000 12 H 2.969003 0.000000 13 H 4.955875 3.758022 0.000000 14 H 4.456663 2.562493 1.805061 0.000000 15 H 3.766598 3.372612 2.987275 2.220972 0.000000 16 H 4.247711 4.432293 2.550941 2.987275 1.805061 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): 4.5347280 3.7574639 2.3795655 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8199912608 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.603905356 A.U. after 14 cycles Convg = 0.3161D-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 3.97D+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= 7.11D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-03 1.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.46D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-07 7.44D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-10 4.46D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 2.37D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-15 1.47D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 62.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000688555 -0.000906628 0.011911223 2 6 0.000978682 0.003439052 -0.000210211 3 6 0.000407132 -0.002740022 -0.012651565 4 6 0.000407132 -0.002740022 0.012651565 5 6 0.000978682 0.003439052 0.000210211 6 6 -0.000688555 -0.000906629 -0.011911223 7 1 -0.000070422 -0.000038896 0.000095849 8 1 0.000081514 0.000110928 0.000149072 9 1 0.000081514 0.000110928 -0.000149072 10 1 -0.000514595 0.000040054 0.000673368 11 1 -0.000070422 -0.000038896 -0.000095849 12 1 -0.000514594 0.000040054 -0.000673368 13 1 0.000157113 0.000073636 -0.000064291 14 1 -0.000350869 0.000021877 0.000678545 15 1 -0.000350869 0.000021877 -0.000678545 16 1 0.000157113 0.000073636 0.000064291 ------------------------------------------------------------------- Cartesian Forces: Max 0.012651565 RMS 0.003680653 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: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29078 NET REACTION COORDINATE UP TO THIS POINT = 0.29078 # 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 0.694126 0.997007 1.111323 2 6 0 -0.359021 0.190367 1.389514 3 6 0 -0.363772 -1.172837 1.027269 4 6 0 -0.363772 -1.172837 -1.027269 5 6 0 -0.359021 0.190367 -1.389514 6 6 0 0.694126 0.997007 -1.111323 7 1 0 0.635472 2.055246 1.280164 8 1 0 -1.314867 0.651448 1.568845 9 1 0 -1.314867 0.651448 -1.568845 10 1 0 1.687178 0.591784 -1.068793 11 1 0 0.635472 2.055246 -1.280164 12 1 0 1.687178 0.591784 1.068793 13 1 0 -1.229964 -1.760542 1.274136 14 1 0 0.563518 -1.711024 1.124102 15 1 0 0.563518 -1.711024 -1.124102 16 1 0 -1.229964 -1.760542 -1.274136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355424 0.000000 3 C 2.415457 1.410522 0.000000 4 C 3.225050 2.774741 2.054538 0.000000 5 C 2.830896 2.779029 2.774741 1.410522 0.000000 6 C 2.222647 2.830896 3.225050 2.415457 1.355424 7 H 1.073228 2.116304 3.388652 4.091852 3.404992 8 H 2.089207 1.076288 2.127416 3.312461 3.142948 9 H 3.367308 3.142948 3.312461 2.127416 1.076288 10 H 2.429664 3.223561 3.422537 2.705921 2.109722 11 H 2.615822 3.404992 4.091852 3.388652 2.116304 12 H 1.073391 2.109722 2.705921 3.422537 3.223561 13 H 3.366409 2.139604 1.075467 2.528271 3.414620 14 H 2.711209 2.129979 1.076517 2.403728 3.283997 15 H 3.513918 3.283997 2.403728 1.076517 2.129979 16 H 4.122695 3.414620 2.528271 1.075467 2.139604 6 7 8 9 10 6 C 0.000000 7 H 2.615822 0.000000 8 H 3.367308 2.420291 0.000000 9 H 2.089207 3.727106 3.137689 0.000000 10 H 1.073391 2.960643 3.996619 3.043992 0.000000 11 H 1.073228 2.560329 3.727106 2.420291 1.814521 12 H 2.429664 1.814521 3.043992 3.996619 2.137586 13 H 4.122695 4.247367 2.431410 3.729269 4.419557 14 H 3.513918 3.770189 3.050803 4.044943 3.372585 15 H 2.711209 4.468833 4.044943 3.050803 2.562928 16 H 3.366409 4.956263 3.729269 2.431410 3.753042 11 12 13 14 15 11 H 0.000000 12 H 2.960643 0.000000 13 H 4.956263 3.753042 0.000000 14 H 4.468833 2.562928 1.800428 0.000000 15 H 3.770189 3.372585 2.995093 2.248205 0.000000 16 H 4.247367 4.419557 2.548273 2.995093 1.800428 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): 4.5316467 3.7580425 2.3790774 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8059768034 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.607019238 A.U. after 10 cycles Convg = 0.9216D-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= 2.46D+01 3.78D+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= 6.56D-01 1.61D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-03 1.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-05 9.54D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-07 8.33D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.38D-10 4.95D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-12 2.34D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.32D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 61.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001334053 -0.001352918 0.021430117 2 6 0.001627381 0.005585083 -0.000449763 3 6 0.000499230 -0.004413876 -0.023655410 4 6 0.000499230 -0.004413876 0.023655410 5 6 0.001627381 0.005585083 0.000449763 6 6 -0.001334053 -0.001352918 -0.021430117 7 1 -0.000060605 0.000011813 0.000398139 8 1 0.000104675 0.000196405 0.000234349 9 1 0.000104675 0.000196405 -0.000234349 10 1 -0.000654919 -0.000015491 0.001079805 11 1 -0.000060605 0.000011813 -0.000398139 12 1 -0.000654919 -0.000015491 -0.001079805 13 1 0.000255073 0.000072338 -0.000225694 14 1 -0.000436783 -0.000083355 0.001109557 15 1 -0.000436783 -0.000083355 -0.001109557 16 1 0.000255073 0.000072338 0.000225694 ------------------------------------------------------------------- Cartesian Forces: Max 0.023655410 RMS 0.006707042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 0.58146 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692625 0.995814 1.131348 2 6 0 -0.357482 0.195515 1.388961 3 6 0 -0.363516 -1.176725 1.004745 4 6 0 -0.363516 -1.176725 -1.004745 5 6 0 -0.357482 0.195515 -1.388961 6 6 0 0.692625 0.995814 -1.131348 7 1 0 0.635064 2.056068 1.285804 8 1 0 -1.314053 0.653412 1.571749 9 1 0 -1.314053 0.653412 -1.571749 10 1 0 1.683150 0.590501 -1.057112 11 1 0 0.635064 2.056068 -1.285804 12 1 0 1.683150 0.590501 1.057112 13 1 0 -1.227832 -1.760350 1.270993 14 1 0 0.561502 -1.713516 1.136027 15 1 0 0.561502 -1.713516 -1.136027 16 1 0 -1.227832 -1.760350 -1.270993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345202 0.000000 3 C 2.418964 1.425027 0.000000 4 C 3.224632 2.759150 2.009490 0.000000 5 C 2.845200 2.777922 2.759150 1.425027 0.000000 6 C 2.262696 2.845200 3.224632 2.418964 1.345202 7 H 1.072990 2.111267 3.395159 4.085919 3.406050 8 H 2.082774 1.076155 2.138789 3.300189 3.144917 9 H 3.383892 3.144917 3.300189 2.138789 1.076155 10 H 2.436139 3.209901 3.400468 2.704565 2.104832 11 H 2.640090 3.406050 4.085919 3.395159 2.111267 12 H 1.072813 2.104832 2.704565 3.400468 3.209901 13 H 3.362156 2.144022 1.076359 2.503327 3.414421 14 H 2.712505 2.133754 1.077515 2.393054 3.296133 15 H 3.535343 3.296133 2.393054 1.077515 2.133754 16 H 4.129871 3.414421 2.503327 1.076359 2.144022 6 7 8 9 10 6 C 0.000000 7 H 2.640090 0.000000 8 H 3.383892 2.418319 0.000000 9 H 2.082774 3.732574 3.143498 0.000000 10 H 1.072813 2.955609 3.987241 3.041715 0.000000 11 H 1.072990 2.571609 3.732574 2.418319 1.816224 12 H 2.436139 1.816224 3.041715 3.987241 2.114223 13 H 4.129871 4.246840 2.433955 3.730263 4.406857 14 H 3.535343 3.773275 3.051214 4.056119 3.372898 15 H 2.712505 4.481120 4.056119 3.051214 2.563750 16 H 3.362156 4.957080 3.730263 2.433955 3.747807 11 12 13 14 15 11 H 0.000000 12 H 2.955609 0.000000 13 H 4.957080 3.747807 0.000000 14 H 4.481120 2.563750 1.795028 0.000000 15 H 3.773275 3.372898 2.999609 2.272053 0.000000 16 H 4.246840 4.406857 2.541987 2.999609 1.795028 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): 4.5273471 3.7584999 2.3781976 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7881677162 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.611639064 A.U. after 11 cycles Convg = 0.3618D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D+01 3.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-01 1.61D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-03 1.54D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-05 1.00D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-07 7.65D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.88D-10 6.11D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.82D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 60.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001125830 -0.001204990 0.027663760 2 6 0.001362582 0.006345634 -0.000954617 3 6 0.000636997 -0.005325300 -0.031703382 4 6 0.000636997 -0.005325300 0.031703382 5 6 0.001362582 0.006345634 0.000954617 6 6 -0.001125830 -0.001204990 -0.027663760 7 1 -0.000012497 0.000042731 0.000888299 8 1 0.000092039 0.000197474 0.000401960 9 1 0.000092039 0.000197474 -0.000401960 10 1 -0.000722258 -0.000022431 0.001189474 11 1 -0.000012497 0.000042731 -0.000888299 12 1 -0.000722258 -0.000022431 -0.001189474 13 1 0.000295768 0.000088511 -0.000541897 14 1 -0.000526801 -0.000121630 0.001200353 15 1 -0.000526801 -0.000121630 -0.001200353 16 1 0.000295768 0.000088511 0.000541897 ------------------------------------------------------------------- Cartesian Forces: Max 0.031703382 RMS 0.008779632 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 0.87214 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691758 0.995065 1.151145 2 6 0 -0.356606 0.199859 1.388126 3 6 0 -0.363184 -1.180294 0.981687 4 6 0 -0.363184 -1.180294 -0.981687 5 6 0 -0.356606 0.199859 -1.388126 6 6 0 0.691758 0.995065 -1.151145 7 1 0 0.635234 2.056716 1.295056 8 1 0 -1.313565 0.654735 1.575533 9 1 0 -1.313565 0.654735 -1.575533 10 1 0 1.679130 0.589731 -1.047643 11 1 0 0.635234 2.056716 -1.295056 12 1 0 1.679130 0.589731 1.047643 13 1 0 -1.225819 -1.759920 1.265349 14 1 0 0.558780 -1.715460 1.145464 15 1 0 0.558780 -1.715460 -1.145464 16 1 0 -1.225819 -1.759920 -1.265349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337004 0.000000 3 C 2.423593 1.438770 0.000000 4 C 3.223982 2.742422 1.963374 0.000000 5 C 2.859950 2.776251 2.742422 1.438770 0.000000 6 C 2.302291 2.859950 3.223982 2.423593 1.337004 7 H 1.072851 2.107208 3.401951 4.081499 3.410444 8 H 2.077799 1.076013 2.150165 3.287846 3.147373 9 H 3.401753 3.147373 3.287846 2.150165 1.076013 10 H 2.444150 3.198310 3.379677 2.703403 2.100511 11 H 2.667246 3.410444 4.081499 3.401951 2.107208 12 H 1.072339 2.100511 2.703403 3.379677 3.198310 13 H 3.358584 2.147404 1.077298 2.475738 3.411333 14 H 2.713791 2.136648 1.078537 2.379325 3.305367 15 H 3.555143 3.305367 2.379325 1.078537 2.136648 16 H 4.135999 3.411333 2.475738 1.077298 2.147404 6 7 8 9 10 6 C 0.000000 7 H 2.667246 0.000000 8 H 3.401753 2.417030 0.000000 9 H 2.077799 3.742145 3.151067 0.000000 10 H 1.072339 2.954658 3.980139 3.039592 0.000000 11 H 1.072851 2.590113 3.742145 2.417030 1.817410 12 H 2.444150 1.817410 3.039592 3.980139 2.095286 13 H 4.135999 4.246306 2.436078 3.729460 4.394260 14 H 3.555143 3.775915 3.050977 4.065381 3.373249 15 H 2.713791 4.493473 4.065381 3.050977 2.564890 16 H 3.358584 4.958418 3.729460 2.436078 3.742591 11 12 13 14 15 11 H 0.000000 12 H 2.954658 0.000000 13 H 4.958418 3.742591 0.000000 14 H 4.493473 2.564890 1.789174 0.000000 15 H 3.775915 3.373249 2.999798 2.290927 0.000000 16 H 4.246306 4.394260 2.530698 2.999798 1.789174 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): 4.5220960 3.7589771 2.3770923 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7710921318 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.617202357 A.U. after 11 cycles Convg = 0.3455D-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= 2.14D+01 3.19D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-01 1.64D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-03 1.69D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-07 8.91D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 6.32D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-12 3.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 2.03D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 59.45 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 -0.000504445 -0.000782917 0.030962010 2 6 0.000647644 0.005965883 -0.001579469 3 6 0.000771244 -0.005379283 -0.036530274 4 6 0.000771244 -0.005379283 0.036530274 5 6 0.000647644 0.005965883 0.001579469 6 6 -0.000504445 -0.000782917 -0.030962010 7 1 0.000066107 0.000050622 0.001517965 8 1 0.000052690 0.000122677 0.000560916 9 1 0.000052690 0.000122677 -0.000560916 10 1 -0.000719194 0.000018628 0.001044323 11 1 0.000066107 0.000050622 -0.001517965 12 1 -0.000719194 0.000018628 -0.001044323 13 1 0.000293790 0.000112166 -0.000959964 14 1 -0.000607835 -0.000107775 0.001000610 15 1 -0.000607835 -0.000107775 -0.001000610 16 1 0.000293790 0.000112166 0.000959964 ------------------------------------------------------------------- Cartesian Forces: Max 0.036530274 RMS 0.009934507 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 1.16281 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691439 0.994678 1.170743 2 6 0 -0.356321 0.203367 1.386956 3 6 0 -0.362781 -1.183411 0.958326 4 6 0 -0.362781 -1.183411 -0.958326 5 6 0 -0.356321 0.203367 -1.386956 6 6 0 0.691439 0.994678 -1.170743 7 1 0 0.635998 2.057149 1.308474 8 1 0 -1.313429 0.655220 1.580087 9 1 0 -1.313429 0.655220 -1.580087 10 1 0 1.675346 0.589558 -1.040628 11 1 0 0.635998 2.057149 -1.308474 12 1 0 1.675346 0.589558 1.040628 13 1 0 -1.224034 -1.759274 1.256938 14 1 0 0.555500 -1.716899 1.151984 15 1 0 0.555500 -1.716899 -1.151984 16 1 0 -1.224034 -1.759274 -1.256938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330686 0.000000 3 C 2.429109 1.451522 0.000000 4 C 3.223101 2.724617 1.916651 0.000000 5 C 2.875030 2.773911 2.724617 1.451522 0.000000 6 C 2.341485 2.875030 3.223101 2.429109 1.330686 7 H 1.072795 2.104131 3.409016 4.078868 3.418559 8 H 2.074196 1.075883 2.161222 3.275337 3.150169 9 H 3.420788 3.150169 3.275337 2.161222 1.075883 10 H 2.454049 3.189040 3.360535 2.702620 2.096845 11 H 2.697857 3.418559 4.078868 3.409016 2.104131 12 H 1.071972 2.096845 2.702620 3.360535 3.189040 13 H 3.355699 2.149834 1.078214 2.445561 3.405151 14 H 2.715048 2.138703 1.079515 2.362468 3.311352 15 H 3.572981 3.311352 2.362468 1.079515 2.138703 16 H 4.140884 3.405151 2.445561 1.078214 2.149834 6 7 8 9 10 6 C 0.000000 7 H 2.697857 0.000000 8 H 3.420788 2.416494 0.000000 9 H 2.074196 3.756255 3.160174 0.000000 10 H 1.071972 2.958437 3.975579 3.037779 0.000000 11 H 1.072795 2.616948 3.756255 2.416494 1.818188 12 H 2.454049 1.818188 3.037779 3.975579 2.081257 13 H 4.140884 4.245876 2.437662 3.726457 4.382035 14 H 3.572981 3.778150 3.050101 4.072353 3.373626 15 H 2.715048 4.505971 4.072353 3.050101 2.566360 16 H 3.355699 4.960458 3.726457 2.437662 3.737674 11 12 13 14 15 11 H 0.000000 12 H 2.958437 0.000000 13 H 4.960458 3.737674 0.000000 14 H 4.505971 2.566360 1.783130 0.000000 15 H 3.778150 3.373626 2.995236 2.303968 0.000000 16 H 4.245876 4.382035 2.513876 2.995236 1.783130 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): 4.5164744 3.7592206 2.3758048 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7604791114 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.623233027 A.U. after 11 cycles Convg = 0.2989D-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= 2.03D+01 2.87D+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= 4.95D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-03 1.78D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.96D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-07 9.78D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-09 5.80D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-12 3.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-14 1.96D-08. Inverted reduced A of dimension 315 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 0.000157772 -0.000362402 0.032113069 2 6 -0.000133360 0.004947420 -0.002241010 3 6 0.000874406 -0.004768755 -0.038452008 4 6 0.000874406 -0.004768755 0.038452008 5 6 -0.000133360 0.004947420 0.002241010 6 6 0.000157771 -0.000362402 -0.032113069 7 1 0.000148653 0.000032787 0.002188927 8 1 0.000004158 -0.000001957 0.000680384 9 1 0.000004158 -0.000001957 -0.000680383 10 1 -0.000655494 0.000090678 0.000751028 11 1 0.000148653 0.000032787 -0.002188927 12 1 -0.000655494 0.000090678 -0.000751028 13 1 0.000258973 0.000134991 -0.001378879 14 1 -0.000655108 -0.000072761 0.000633393 15 1 -0.000655108 -0.000072761 -0.000633393 16 1 0.000258973 0.000134991 0.001378879 ------------------------------------------------------------------- Cartesian Forces: Max 0.038452008 RMS 0.010352308 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 1.45348 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691540 0.994535 1.190224 2 6 0 -0.356511 0.206076 1.385418 3 6 0 -0.362317 -1.185975 0.934966 4 6 0 -0.362317 -1.185975 -0.934966 5 6 0 -0.356511 0.206076 -1.385418 6 6 0 0.691540 0.994535 -1.190224 7 1 0 0.637287 2.057279 1.326409 8 1 0 -1.313627 0.654726 1.585264 9 1 0 -1.313627 0.654726 -1.585264 10 1 0 1.671965 0.590066 -1.036141 11 1 0 0.637287 2.057279 -1.326409 12 1 0 1.671965 0.590066 1.036141 13 1 0 -1.222544 -1.758421 1.245891 14 1 0 0.551838 -1.717908 1.155481 15 1 0 0.551838 -1.717908 -1.155481 16 1 0 -1.222544 -1.758421 -1.245891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325964 0.000000 3 C 2.435240 1.463129 0.000000 4 C 3.222060 2.705923 1.869931 0.000000 5 C 2.890331 2.770836 2.705923 1.463129 0.000000 6 C 2.380448 2.890331 3.222060 2.435240 1.325964 7 H 1.072807 2.101921 3.416304 4.078201 3.430539 8 H 2.071767 1.075776 2.171649 3.262626 3.153142 9 H 3.440857 3.153142 3.262626 2.171649 1.075776 10 H 2.466076 3.182156 3.343335 2.702381 2.093838 11 H 2.732363 3.430539 4.078201 3.416304 2.101921 12 H 1.071713 2.093838 2.702381 3.343335 3.182156 13 H 3.353443 2.151447 1.079055 2.413259 3.396034 14 H 2.716260 2.140019 1.080397 2.342775 3.314057 15 H 3.588759 3.314057 2.342775 1.080397 2.140019 16 H 4.144531 3.396034 2.413259 1.079055 2.151447 6 7 8 9 10 6 C 0.000000 7 H 2.732363 0.000000 8 H 3.440857 2.416656 0.000000 9 H 2.071767 3.775057 3.170528 0.000000 10 H 1.071713 2.967308 3.973626 3.036358 0.000000 11 H 1.072807 2.652818 3.775057 2.416656 1.818660 12 H 2.466076 1.818660 3.036358 3.973626 2.072283 13 H 4.144531 4.245588 2.438595 3.721157 4.370497 14 H 3.588759 3.780020 3.048616 4.076890 3.374112 15 H 2.716260 4.518751 4.076890 3.048616 2.568204 16 H 3.353443 4.963392 3.721157 2.438595 3.733305 11 12 13 14 15 11 H 0.000000 12 H 2.967308 0.000000 13 H 4.963392 3.733305 0.000000 14 H 4.518751 2.568204 1.777145 0.000000 15 H 3.780020 3.374112 2.986077 2.310961 0.000000 16 H 4.245588 4.370497 2.491782 2.986077 1.777145 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): 4.5111502 3.7587397 2.3742959 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7612226856 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.629373952 A.U. after 11 cycles Convg = 0.2415D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D+01 2.55D+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= 5.03D-01 1.67D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-03 1.83D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 9.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 5.72D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-12 3.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.88D-08. Inverted reduced A of dimension 314 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 0.000651612 -0.000099643 0.031869564 2 6 -0.000750202 0.003723635 -0.002845929 3 6 0.000933809 -0.003762195 -0.037943134 4 6 0.000933809 -0.003762195 0.037943134 5 6 -0.000750202 0.003723635 0.002845928 6 6 0.000651612 -0.000099643 -0.031869564 7 1 0.000212066 -0.000013776 0.002813699 8 1 -0.000039448 -0.000146559 0.000750239 9 1 -0.000039448 -0.000146559 -0.000750239 10 1 -0.000555048 0.000178600 0.000404892 11 1 0.000212066 -0.000013776 -0.002813699 12 1 -0.000555048 0.000178600 -0.000404892 13 1 0.000207543 0.000156037 -0.001701050 14 1 -0.000660331 -0.000036100 0.000227927 15 1 -0.000660331 -0.000036100 -0.000227927 16 1 0.000207543 0.000156037 0.001701050 ------------------------------------------------------------------- Cartesian Forces: Max 0.037943134 RMS 0.010218123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0018622416 Current lowest Hessian eigenvalue = 0.0005952670 Pt 50 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 1.74415 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691926 0.994506 1.209757 2 6 0 -0.357046 0.208071 1.383506 3 6 0 -0.361801 -1.187927 0.911964 4 6 0 -0.361801 -1.187927 -0.911964 5 6 0 -0.357046 0.208071 -1.383506 6 6 0 0.691926 0.994506 -1.209757 7 1 0 0.638963 2.056969 1.349090 8 1 0 -1.314112 0.653179 1.590925 9 1 0 -1.314112 0.653179 -1.590925 10 1 0 1.669088 0.591329 -1.034140 11 1 0 0.638963 2.056969 -1.349090 12 1 0 1.669088 0.591329 1.034140 13 1 0 -1.221362 -1.757342 1.232695 14 1 0 0.547968 -1.718562 1.156175 15 1 0 0.547968 -1.718562 -1.156175 16 1 0 -1.221362 -1.757342 -1.232695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322502 0.000000 3 C 2.441727 1.473494 0.000000 4 C 3.221032 2.686636 1.823927 0.000000 5 C 2.905828 2.767013 2.686636 1.473494 0.000000 6 C 2.419514 2.905828 3.221032 2.441727 1.322502 7 H 1.072868 2.100391 3.423734 4.079613 3.446381 8 H 2.070260 1.075695 2.181183 3.249773 3.156159 9 H 3.461865 3.156159 3.249773 2.181183 1.075695 10 H 2.480418 3.177597 3.328300 2.702811 2.091450 11 H 2.771160 3.446381 4.079613 3.423734 2.100391 12 H 1.071559 2.091450 2.702811 3.328300 3.177597 13 H 3.351695 2.152355 1.079791 2.379631 3.384435 14 H 2.717413 2.140711 1.081153 2.320873 3.313751 15 H 3.602651 3.313751 2.320873 1.081153 2.140711 16 H 4.147156 3.384435 2.379631 1.079791 2.152355 6 7 8 9 10 6 C 0.000000 7 H 2.771160 0.000000 8 H 3.461865 2.417356 0.000000 9 H 2.070260 3.798528 3.181851 0.000000 10 H 1.071559 2.981449 3.974201 3.035344 0.000000 11 H 1.072868 2.698179 3.798528 2.417356 1.818914 12 H 2.480418 1.818914 3.035344 3.974201 2.068281 13 H 4.147156 4.245388 2.438759 3.713765 4.359989 14 H 3.602651 3.781551 3.046557 4.079100 3.374905 15 H 2.717413 4.532026 4.079100 3.046557 2.570486 16 H 3.351695 4.967433 3.713765 2.438759 3.729662 11 12 13 14 15 11 H 0.000000 12 H 2.981449 0.000000 13 H 4.967433 3.729662 0.000000 14 H 4.532026 2.570486 1.771409 0.000000 15 H 3.781551 3.374905 2.973001 2.312349 0.000000 16 H 4.245388 4.359989 2.465391 2.973001 1.771409 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): 4.5067660 3.7567538 2.3724029 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7746474135 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.635362810 A.U. after 11 cycles Convg = 0.1997D-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= 1.88D+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= 5.09D-01 1.67D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-05 1.16D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 9.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 5.20D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-12 2.82D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.72D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 56.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000919371 -0.000031964 0.030785433 2 6 -0.001127774 0.002558967 -0.003300856 3 6 0.000949281 -0.002596268 -0.035442276 4 6 0.000949281 -0.002596268 0.035442276 5 6 -0.001127774 0.002558967 0.003300856 6 6 0.000919371 -0.000031964 -0.030785433 7 1 0.000243007 -0.000088618 0.003331175 8 1 -0.000070710 -0.000284957 0.000772407 9 1 -0.000070710 -0.000284957 -0.000772407 10 1 -0.000440384 0.000269516 0.000067306 11 1 0.000243007 -0.000088618 -0.003331175 12 1 -0.000440384 0.000269516 -0.000067306 13 1 0.000154318 0.000177709 -0.001861971 14 1 -0.000627109 -0.000004384 -0.000119049 15 1 -0.000627109 -0.000004384 0.000119049 16 1 0.000154318 0.000177709 0.001861971 ------------------------------------------------------------------- Cartesian Forces: Max 0.035442276 RMS 0.009676322 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 2.03482 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692482 0.994469 1.229602 2 6 0 -0.357811 0.209453 1.381248 3 6 0 -0.361240 -1.189236 0.889739 4 6 0 -0.361240 -1.189236 -0.889739 5 6 0 -0.357811 0.209453 -1.381248 6 6 0 0.692482 0.994469 -1.229602 7 1 0 0.640841 2.056040 1.376730 8 1 0 -1.314827 0.650563 1.596962 9 1 0 -1.314827 0.650563 -1.596962 10 1 0 1.666763 0.593419 -1.034564 11 1 0 0.640841 2.056040 -1.376730 12 1 0 1.666763 0.593419 1.034564 13 1 0 -1.220464 -1.755983 1.218100 14 1 0 0.544050 -1.718914 1.154545 15 1 0 0.544050 -1.718914 -1.154545 16 1 0 -1.220464 -1.755983 -1.218100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319986 0.000000 3 C 2.448347 1.482539 0.000000 4 C 3.220327 2.667157 1.779479 0.000000 5 C 2.921627 2.762496 2.667157 1.482539 0.000000 6 C 2.459203 2.921627 3.220327 2.448347 1.319986 7 H 1.072962 2.099336 3.431201 4.083242 3.466069 8 H 2.069424 1.075635 2.189601 3.236954 3.159144 9 H 3.483823 3.159144 3.236954 2.189601 1.075635 10 H 2.497301 3.175292 3.315659 2.704002 2.089621 11 H 2.814705 3.466069 4.083242 3.431201 2.099336 12 H 1.071496 2.089621 2.704002 3.315659 3.175292 13 H 3.350296 2.152609 1.080412 2.345731 3.371012 14 H 2.718477 2.140876 1.081772 2.297653 3.310922 15 H 3.615057 3.310922 2.297653 1.081772 2.140876 16 H 4.149168 3.371012 2.345731 1.080412 2.152609 6 7 8 9 10 6 C 0.000000 7 H 2.814705 0.000000 8 H 3.483823 2.418368 0.000000 9 H 2.069424 3.826597 3.193923 0.000000 10 H 1.071496 3.001019 3.977194 3.034705 0.000000 11 H 1.072962 2.753460 3.826597 2.418368 1.819026 12 H 2.497301 1.819026 3.034705 3.977194 2.069128 13 H 4.149168 4.245131 2.438012 3.704719 4.350892 14 H 3.615057 3.782726 3.043942 4.079294 3.376325 15 H 2.718477 4.546098 4.079294 3.043942 2.573279 16 H 3.350296 4.972838 3.704719 2.438012 3.726855 11 12 13 14 15 11 H 0.000000 12 H 3.001019 0.000000 13 H 4.972838 3.726855 0.000000 14 H 4.546098 2.573279 1.766047 0.000000 15 H 3.782726 3.376325 2.957081 2.309090 0.000000 16 H 4.245131 4.350892 2.436200 2.957081 1.766047 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): 4.5038799 3.7521301 2.3698057 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7962156032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.641002143 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 2.08D+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= 5.13D-01 1.65D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D-03 1.83D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-05 1.18D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-07 9.70D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.95D-10 5.51D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-12 3.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-14 1.84D-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 0.000987777 -0.000126850 0.029212463 2 6 -0.001282785 0.001584886 -0.003520069 3 6 0.000926272 -0.001449097 -0.031324113 4 6 0.000926272 -0.001449097 0.031324113 5 6 -0.001282785 0.001584886 0.003520069 6 6 0.000987777 -0.000126850 -0.029212463 7 1 0.000238055 -0.000187516 0.003703930 8 1 -0.000088025 -0.000397525 0.000753951 9 1 -0.000088025 -0.000397525 -0.000753951 10 1 -0.000327115 0.000352758 -0.000232116 11 1 0.000238055 -0.000187517 -0.003703930 12 1 -0.000327115 0.000352758 0.000232116 13 1 0.000108426 0.000200455 -0.001837439 14 1 -0.000562605 0.000022891 -0.000352541 15 1 -0.000562605 0.000022891 0.000352541 16 1 0.000108426 0.000200455 0.001837439 ------------------------------------------------------------------- Cartesian Forces: Max 0.031324113 RMS 0.008835926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 2.32548 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693119 0.994319 1.250109 2 6 0 -0.358719 0.210328 1.378719 3 6 0 -0.360640 -1.189894 0.868823 4 6 0 -0.360640 -1.189894 -0.868823 5 6 0 -0.358719 0.210328 -1.378719 6 6 0 0.693119 0.994319 -1.250109 7 1 0 0.642709 2.054275 1.409596 8 1 0 -1.315724 0.646911 1.603293 9 1 0 -1.315724 0.646911 -1.603293 10 1 0 1.665012 0.596402 -1.037435 11 1 0 0.642709 2.054275 -1.409596 12 1 0 1.665012 0.596402 1.037435 13 1 0 -1.219800 -1.754274 1.203041 14 1 0 0.540238 -1.718974 1.151250 15 1 0 0.540238 -1.718974 -1.151250 16 1 0 -1.219800 -1.754274 -1.203041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318160 0.000000 3 C 2.454908 1.490174 0.000000 4 C 3.220414 2.648031 1.737646 0.000000 5 C 2.937983 2.757439 2.648031 1.490174 0.000000 6 C 2.500217 2.937983 3.220414 2.454908 1.318160 7 H 1.073073 2.098560 3.438572 4.089320 3.489657 8 H 2.069029 1.075591 2.196699 3.224499 3.162098 9 H 3.506857 3.162098 3.224499 2.196699 1.075591 10 H 2.517096 3.175271 3.305743 2.706021 2.088305 11 H 2.863578 3.489657 4.089320 3.438572 2.098560 12 H 1.071515 2.088305 2.706021 3.305743 3.175271 13 H 3.349065 2.152205 1.080918 2.312856 3.356577 14 H 2.719394 2.140577 1.082253 2.274247 3.306218 15 H 3.626549 3.306218 2.274247 1.082253 2.140577 16 H 4.151141 3.356577 2.312856 1.080918 2.152205 6 7 8 9 10 6 C 0.000000 7 H 2.863578 0.000000 8 H 3.506857 2.419432 0.000000 9 H 2.069029 3.859227 3.206586 0.000000 10 H 1.071515 3.026295 3.982560 3.034392 0.000000 11 H 1.073073 2.819192 3.859227 2.419432 1.819067 12 H 2.517096 1.819067 3.034392 3.982560 2.074870 13 H 4.151141 4.244603 2.436205 3.694646 4.343680 14 H 3.626549 3.783471 3.040781 4.077930 3.378820 15 H 2.719394 4.561342 4.077930 3.040781 2.576633 16 H 3.349065 4.979946 3.694646 2.436205 3.724949 11 12 13 14 15 11 H 0.000000 12 H 3.026295 0.000000 13 H 4.979946 3.724949 0.000000 14 H 4.561342 2.576633 1.761153 0.000000 15 H 3.783471 3.378820 2.939671 2.302500 0.000000 16 H 4.244603 4.343680 2.406083 2.939671 1.761153 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): 4.5029506 3.7433108 2.3659968 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8135430105 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.646144558 A.U. after 11 cycles Convg = 0.1994D-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= 1.83D+01 2.02D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-01 1.62D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-03 1.81D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-07 9.44D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.86D-10 5.41D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.32D-12 2.95D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.81D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000912761 -0.000323793 0.027350977 2 6 -0.001268194 0.000857105 -0.003429545 3 6 0.000871949 -0.000446557 -0.025969411 4 6 0.000871949 -0.000446557 0.025969411 5 6 -0.001268194 0.000857105 0.003429545 6 6 0.000912761 -0.000323793 -0.027350977 7 1 0.000201348 -0.000303181 0.003909454 8 1 -0.000093453 -0.000470719 0.000703259 9 1 -0.000093453 -0.000470719 -0.000703259 10 1 -0.000224132 0.000418971 -0.000485069 11 1 0.000201348 -0.000303181 -0.003909454 12 1 -0.000224132 0.000418971 0.000485069 13 1 0.000073382 0.000220348 -0.001640298 14 1 -0.000473660 0.000047826 -0.000454894 15 1 -0.000473660 0.000047826 0.000454894 16 1 0.000073382 0.000220348 0.001640298 ------------------------------------------------------------------- Cartesian Forces: Max 0.027350977 RMS 0.007794948 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 2.61611 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693772 0.993959 1.271676 2 6 0 -0.359707 0.210803 1.376080 3 6 0 -0.360002 -1.189915 0.849916 4 6 0 -0.360002 -1.189915 -0.849916 5 6 0 -0.359707 0.210803 -1.376080 6 6 0 0.693772 0.993959 -1.271676 7 1 0 0.644334 2.051423 1.447936 8 1 0 -1.316767 0.642329 1.609849 9 1 0 -1.316767 0.642329 -1.609849 10 1 0 1.663859 0.600327 -1.042938 11 1 0 0.644334 2.051423 -1.447936 12 1 0 1.663859 0.600327 1.042938 13 1 0 -1.219309 -1.752167 1.188600 14 1 0 0.536713 -1.718706 1.147071 15 1 0 0.536713 -1.718706 -1.147071 16 1 0 -1.219309 -1.752167 -1.188600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316833 0.000000 3 C 2.461225 1.496282 0.000000 4 C 3.221940 2.630032 1.699832 0.000000 5 C 2.955294 2.752160 2.630032 1.496282 0.000000 6 C 2.543353 2.955294 3.221940 2.461225 1.316833 7 H 1.073192 2.097890 3.445662 4.098180 3.517250 8 H 2.068882 1.075559 2.202275 3.212936 3.165115 9 H 3.531161 3.165115 3.212936 2.202275 1.075559 10 H 2.540365 3.177765 3.299071 2.708918 2.087469 11 H 2.918384 3.517250 4.098180 3.445662 2.097890 12 H 1.071604 2.087469 2.708918 3.299071 3.177765 13 H 3.347834 2.151121 1.081315 2.282560 3.342118 14 H 2.720063 2.139864 1.082598 2.252038 3.300434 15 H 3.637796 3.300434 2.252038 1.082598 2.139864 16 H 4.153799 3.342118 2.282560 1.081315 2.151121 6 7 8 9 10 6 C 0.000000 7 H 2.918384 0.000000 8 H 3.531161 2.420265 0.000000 9 H 2.068882 3.896346 3.219698 0.000000 10 H 1.071604 3.057705 3.990385 3.034351 0.000000 11 H 1.073192 2.895872 3.896346 2.420265 1.819102 12 H 2.540365 1.819102 3.034351 3.990385 2.085876 13 H 4.153799 4.243550 2.433220 3.684349 4.338968 14 H 3.637796 3.783645 3.037110 4.075596 3.382973 15 H 2.720063 4.578156 4.075596 3.037110 2.580545 16 H 3.347834 4.989167 3.684349 2.433220 3.723990 11 12 13 14 15 11 H 0.000000 12 H 3.057705 0.000000 13 H 4.989167 3.723990 0.000000 14 H 4.578156 2.580545 1.756832 0.000000 15 H 3.783645 3.382973 2.922343 2.294143 0.000000 16 H 4.243550 4.338968 2.377199 2.922343 1.756832 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): 4.5043271 3.7282907 2.3602679 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8046999895 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 12346391 trying DSYEV. SCF Done: E(RHF) = -231.650696092 A.U. after 11 cycles Convg = 0.2146D-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= 1.83D+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= 5.19D-01 1.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-03 1.79D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-07 9.14D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.82D-10 5.75D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.24D-12 2.86D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.87D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000751105 -0.000557028 0.025307176 2 6 -0.001143551 0.000391664 -0.002976834 3 6 0.000794958 0.000326443 -0.019889927 4 6 0.000794958 0.000326443 0.019889927 5 6 -0.001143551 0.000391664 0.002976834 6 6 0.000751105 -0.000557028 -0.025307176 7 1 0.000142352 -0.000424791 0.003933777 8 1 -0.000091060 -0.000496098 0.000629019 9 1 -0.000091060 -0.000496098 -0.000629019 10 1 -0.000135884 0.000458983 -0.000693752 11 1 0.000142352 -0.000424791 -0.003933777 12 1 -0.000135884 0.000458983 0.000693752 13 1 0.000049453 0.000229802 -0.001315873 14 1 -0.000367373 0.000071024 -0.000438947 15 1 -0.000367373 0.000071025 0.000438947 16 1 0.000049453 0.000229802 0.001315873 ------------------------------------------------------------------- Cartesian Forces: Max 0.025307176 RMS 0.006668187 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 2.90664 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694389 0.993311 1.294634 2 6 0 -0.360729 0.211004 1.373627 3 6 0 -0.359329 -1.189342 0.833876 4 6 0 -0.359329 -1.189342 -0.833876 5 6 0 -0.360729 0.211004 -1.373627 6 6 0 0.694389 0.993311 -1.294634 7 1 0 0.645475 2.047249 1.491642 8 1 0 -1.317942 0.637050 1.616529 9 1 0 -1.317942 0.637050 -1.616529 10 1 0 1.663329 0.605153 -1.051427 11 1 0 0.645475 2.047249 -1.491642 12 1 0 1.663329 0.605153 1.051427 13 1 0 -1.218921 -1.749692 1.175930 14 1 0 0.533700 -1.718045 1.142858 15 1 0 0.533700 -1.718045 -1.142858 16 1 0 -1.218921 -1.749692 -1.175930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315872 0.000000 3 C 2.467102 1.500768 0.000000 4 C 3.225655 2.614201 1.667753 0.000000 5 C 2.974037 2.747255 2.614201 1.500768 0.000000 6 C 2.589267 2.974037 3.225655 2.467102 1.315872 7 H 1.073308 2.097182 3.452218 4.110133 3.548804 8 H 2.068820 1.075533 2.206171 3.202988 3.168407 9 H 3.556861 3.168407 3.202988 2.206171 1.075533 10 H 2.567783 3.183246 3.296320 2.712690 2.087098 11 H 2.979347 3.548804 4.110133 3.452218 2.097182 12 H 1.071756 2.087098 2.712690 3.296320 3.183246 13 H 3.346478 2.149397 1.081615 2.256593 3.328824 14 H 2.720350 2.138805 1.082819 2.232601 3.294530 15 H 3.649470 3.294530 2.232601 1.082819 2.138805 16 H 4.157945 3.328824 2.256593 1.081615 2.149397 6 7 8 9 10 6 C 0.000000 7 H 2.979347 0.000000 8 H 3.556861 2.420592 0.000000 9 H 2.068820 3.937562 3.233057 0.000000 10 H 1.071756 3.095621 4.000873 3.034524 0.000000 11 H 1.073308 2.983284 3.937562 2.420592 1.819191 12 H 2.567783 1.819191 3.034524 4.000873 2.102854 13 H 4.157945 4.241747 2.429088 3.674801 4.337486 14 H 3.649470 3.783065 3.033053 4.072992 3.389424 15 H 2.720350 4.596794 4.072992 3.033053 2.584892 16 H 3.346478 5.000868 3.674801 2.429088 3.723999 11 12 13 14 15 11 H 0.000000 12 H 3.095621 0.000000 13 H 5.000868 3.723999 0.000000 14 H 4.596794 2.584892 1.753219 0.000000 15 H 3.783065 3.389424 2.906795 2.285715 0.000000 16 H 4.241747 4.337486 2.351859 2.906795 1.753219 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): 4.5081893 3.7048750 2.3517903 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7388605684 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.654631139 A.U. after 11 cycles Convg = 0.2251D-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= 1.84D+01 1.93D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-03 1.76D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-05 1.13D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-07 8.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.82D-10 6.11D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-12 2.80D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.92D-08. Inverted reduced A of dimension 312 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 0.000551514 -0.000767760 0.023145809 2 6 -0.000965076 0.000172562 -0.002162211 3 6 0.000707654 0.000826160 -0.013834436 4 6 0.000707654 0.000826159 0.013834436 5 6 -0.000965076 0.000172562 0.002162211 6 6 0.000551514 -0.000767760 -0.023145809 7 1 0.000074441 -0.000535450 0.003774212 8 1 -0.000086008 -0.000471637 0.000541076 9 1 -0.000086008 -0.000471637 -0.000541076 10 1 -0.000064575 0.000463912 -0.000861961 11 1 0.000074441 -0.000535450 -0.003774212 12 1 -0.000064575 0.000463912 0.000861961 13 1 0.000036228 0.000221168 -0.000937222 14 1 -0.000254177 0.000091046 -0.000342908 15 1 -0.000254177 0.000091046 0.000342908 16 1 0.000036228 0.000221168 0.000937222 ------------------------------------------------------------------- Cartesian Forces: Max 0.023145809 RMS 0.005597523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29041 NET REACTION COORDINATE UP TO THIS POINT = 3.19705 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694927 0.992327 1.319036 2 6 0 -0.361755 0.211077 1.371815 3 6 0 -0.358621 -1.188273 0.821445 4 6 0 -0.358621 -1.188273 -0.821445 5 6 0 -0.361755 0.211077 -1.371815 6 6 0 0.694927 0.992327 -1.319036 7 1 0 0.645932 2.041666 1.539687 8 1 0 -1.319252 0.631494 1.623163 9 1 0 -1.319252 0.631494 -1.623163 10 1 0 1.663433 0.610633 -1.063289 11 1 0 0.645932 2.041666 -1.539687 12 1 0 1.663433 0.610633 1.063289 13 1 0 -1.218538 -1.747018 1.165996 14 1 0 0.531438 -1.716930 1.139364 15 1 0 0.531438 -1.716930 -1.139364 16 1 0 -1.218538 -1.747018 -1.165996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315186 0.000000 3 C 2.472363 1.503694 0.000000 4 C 3.232127 2.601649 1.642891 0.000000 5 C 2.994596 2.743630 2.601649 1.503694 0.000000 6 C 2.638072 2.994596 3.232127 2.472363 1.315186 7 H 1.073405 2.096347 3.457963 4.125116 3.583760 8 H 2.068722 1.075513 2.208419 3.195383 3.172293 9 H 3.583804 3.172293 3.195383 2.208419 1.075513 10 H 2.599839 3.192297 3.298029 2.717215 2.087156 11 H 3.045622 3.583760 4.125116 3.457963 2.096347 12 H 1.071961 2.087156 2.717215 3.298029 3.192297 13 H 3.344964 2.147225 1.081835 2.236420 3.317936 14 H 2.720126 2.137530 1.082939 2.217308 3.289532 15 H 3.662039 3.289532 2.217308 1.082939 2.137530 16 H 4.164222 3.317936 2.236420 1.081835 2.147225 6 7 8 9 10 6 C 0.000000 7 H 3.045622 0.000000 8 H 3.583804 2.420228 0.000000 9 H 2.068722 3.981728 3.246326 0.000000 10 H 1.071961 3.139848 4.014209 3.034848 0.000000 11 H 1.073405 3.079375 3.981728 2.420228 1.819373 12 H 2.599839 1.819373 3.034848 4.014209 2.126578 13 H 4.164222 4.239106 2.424142 3.666998 4.339815 14 H 3.662039 3.781588 3.028896 4.070836 3.398624 15 H 2.720126 4.617084 4.070836 3.028896 2.589354 16 H 3.344964 5.015087 3.666998 2.424142 3.724893 11 12 13 14 15 11 H 0.000000 12 H 3.139848 0.000000 13 H 5.015087 3.724893 0.000000 14 H 4.617084 2.589354 1.750437 0.000000 15 H 3.781588 3.398624 2.894479 2.278728 0.000000 16 H 4.239106 4.339815 2.331992 2.894479 1.750437 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): 4.5144259 3.6715433 2.3399155 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5846992962 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.657998236 A.U. after 10 cycles Convg = 0.9804D-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= 1.84D+01 1.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-05 1.10D-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= 9.85D-10 6.34D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.16D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.92D-08. Inverted reduced A of dimension 312 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 0.000353263 -0.000918779 0.020933390 2 6 -0.000782837 0.000140744 -0.001089760 3 6 0.000627371 0.001067777 -0.008685515 4 6 0.000627371 0.001067777 0.008685515 5 6 -0.000782837 0.000140744 0.001089760 6 6 0.000353263 -0.000918779 -0.020933390 7 1 0.000012526 -0.000610980 0.003454084 8 1 -0.000083298 -0.000406083 0.000451022 9 1 -0.000083298 -0.000406083 -0.000451022 10 1 -0.000011291 0.000428756 -0.000989153 11 1 0.000012526 -0.000610980 -0.003454084 12 1 -0.000011291 0.000428756 0.000989153 13 1 0.000033535 0.000192581 -0.000589507 14 1 -0.000149269 0.000105982 -0.000221283 15 1 -0.000149269 0.000105982 0.000221283 16 1 0.000033535 0.000192581 0.000589507 ------------------------------------------------------------------- Cartesian Forces: Max 0.020933390 RMS 0.004709378 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29033 NET REACTION COORDINATE UP TO THIS POINT = 3.48738 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695354 0.991007 1.344577 2 6 0 -0.362768 0.211162 1.371131 3 6 0 -0.357873 -1.186845 0.812730 4 6 0 -0.357873 -1.186845 -0.812730 5 6 0 -0.362768 0.211162 -1.371131 6 6 0 0.695354 0.991007 -1.344577 7 1 0 0.645645 2.034859 1.589991 8 1 0 -1.320721 0.626187 1.629549 9 1 0 -1.320721 0.626187 -1.629549 10 1 0 1.664114 0.616262 -1.078688 11 1 0 0.645645 2.034859 -1.589991 12 1 0 1.664114 0.616262 1.078688 13 1 0 -1.218022 -1.744426 1.159100 14 1 0 0.530068 -1.715344 1.136961 15 1 0 0.530068 -1.715344 -1.136961 16 1 0 -1.218022 -1.744426 -1.159100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314719 0.000000 3 C 2.476931 1.505410 0.000000 4 C 3.241342 2.593009 1.625460 0.000000 5 C 3.017093 2.742261 2.593009 1.505410 0.000000 6 C 2.689154 3.017093 3.241342 2.476931 1.314719 7 H 1.073465 2.095392 3.462739 4.142402 3.620913 8 H 2.068541 1.075499 2.209379 3.190437 3.177105 9 H 3.611520 3.177105 3.190437 2.209379 1.075499 10 H 2.636502 3.205303 3.304101 2.722197 2.087553 11 H 3.115090 3.620913 4.142402 3.462739 2.095392 12 H 1.072206 2.087553 2.722197 3.304101 3.205303 13 H 3.343352 2.144934 1.082000 2.222356 3.310264 14 H 2.719331 2.136216 1.082994 2.206592 3.286200 15 H 3.675553 3.286200 2.206592 1.082994 2.136216 16 H 4.172768 3.310264 2.222356 1.082000 2.144934 6 7 8 9 10 6 C 0.000000 7 H 3.115090 0.000000 8 H 3.611520 2.419197 0.000000 9 H 2.068541 4.026958 3.259098 0.000000 10 H 1.072206 3.189286 4.030370 3.035257 0.000000 11 H 1.073465 3.179983 4.026958 2.419197 1.819651 12 H 2.636502 1.819651 3.035257 4.030370 2.157376 13 H 4.172768 4.235790 2.419024 3.661545 4.345945 14 H 3.675553 3.779235 3.025034 4.069615 3.410505 15 H 2.719331 4.638281 4.069615 3.025034 2.593423 16 H 3.343352 5.031277 3.661545 2.419024 3.726394 11 12 13 14 15 11 H 0.000000 12 H 3.189286 0.000000 13 H 5.031277 3.726394 0.000000 14 H 4.638281 2.593423 1.748472 0.000000 15 H 3.779235 3.410505 2.885924 2.273922 0.000000 16 H 4.235790 4.345945 2.318199 2.885924 1.748472 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): 4.5226234 3.6285571 2.3246008 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3271919402 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.660892133 A.U. after 10 cycles Convg = 0.9196D-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= 1.84D+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= 5.21D-01 1.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-03 1.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-05 1.07D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.88D-10 6.35D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-12 2.67D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 1.89D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182146 -0.001008727 0.018751282 2 6 -0.000633061 0.000199978 0.000025578 3 6 0.000571062 0.001133991 -0.005023894 4 6 0.000571062 0.001133991 0.005023894 5 6 -0.000633061 0.000199978 -0.000025578 6 6 0.000182146 -0.001008727 -0.018751282 7 1 -0.000032407 -0.000630694 0.003033385 8 1 -0.000085023 -0.000320300 0.000369023 9 1 -0.000085023 -0.000320300 -0.000369023 10 1 0.000024137 0.000358750 -0.001070970 11 1 -0.000032407 -0.000630694 -0.003033385 12 1 0.000024137 0.000358750 0.001070970 13 1 0.000039940 0.000151533 -0.000334180 14 1 -0.000066794 0.000115469 -0.000122326 15 1 -0.000066794 0.000115469 0.000122326 16 1 0.000039940 0.000151533 0.000334180 ------------------------------------------------------------------- Cartesian Forces: Max 0.018751282 RMS 0.004037562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29040 NET REACTION COORDINATE UP TO THIS POINT = 3.77778 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695650 0.989380 1.370805 2 6 0 -0.363777 0.211347 1.371872 3 6 0 -0.357061 -1.185165 0.807047 4 6 0 -0.357061 -1.185165 -0.807047 5 6 0 -0.363777 0.211347 -1.371872 6 6 0 0.695650 0.989380 -1.370805 7 1 0 0.644722 2.027239 1.640287 8 1 0 -1.322390 0.621522 1.635529 9 1 0 -1.322390 0.621522 -1.635529 10 1 0 1.665236 0.621426 -1.097461 11 1 0 0.644722 2.027239 -1.640287 12 1 0 1.665236 0.621426 1.097461 13 1 0 -1.217231 -1.742162 1.154719 14 1 0 0.529567 -1.713314 1.135508 15 1 0 0.529567 -1.713314 -1.135508 16 1 0 -1.217231 -1.742162 -1.154719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314428 0.000000 3 C 2.480860 1.506426 0.000000 4 C 3.252674 2.588046 1.614094 0.000000 5 C 3.041381 2.743744 2.588046 1.506426 0.000000 6 C 2.741610 3.041381 3.252674 2.480860 1.314428 7 H 1.073483 2.094416 3.466611 4.160835 3.658912 8 H 2.068304 1.075499 2.209607 3.187814 3.183024 9 H 3.639484 3.183024 3.187814 2.209607 1.075499 10 H 2.677279 3.222214 3.313700 2.727233 2.088148 11 H 3.185344 3.658912 4.160835 3.466611 2.094416 12 H 1.072476 2.088148 2.727233 3.313700 3.222214 13 H 3.341725 2.142833 1.082134 2.213293 3.305790 14 H 2.717996 2.135006 1.083022 2.199675 3.284712 15 H 3.689680 3.284712 2.199675 1.083022 2.135006 16 H 4.183145 3.305790 2.213293 1.082134 2.142833 6 7 8 9 10 6 C 0.000000 7 H 3.185344 0.000000 8 H 3.639484 2.417765 0.000000 9 H 2.068304 4.071429 3.271058 0.000000 10 H 1.072476 3.242379 4.049092 3.035692 0.000000 11 H 1.073483 3.280574 4.071429 2.417765 1.820006 12 H 2.677279 1.820006 3.035692 4.049092 2.194921 13 H 4.183145 4.232142 2.414382 3.658353 4.355167 14 H 3.689680 3.776215 3.021792 4.069379 3.424457 15 H 2.717996 4.659403 4.069379 3.021792 2.596576 16 H 3.341725 5.048496 3.658353 2.414382 3.728062 11 12 13 14 15 11 H 0.000000 12 H 3.242379 0.000000 13 H 5.048496 3.728062 0.000000 14 H 4.659403 2.596576 1.747141 0.000000 15 H 3.776215 3.424457 2.880499 2.271015 0.000000 16 H 4.232142 4.355167 2.309439 2.880499 1.747141 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): 4.5323442 3.5779391 2.3064759 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9766191074 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.663405776 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= 1.85D+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= 5.21D-01 1.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-03 1.68D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-05 1.04D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-07 7.71D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.87D-10 6.23D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-12 2.71D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.87D-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 0.000045386 -0.001061996 0.016672046 2 6 -0.000527685 0.000265699 0.000959240 3 6 0.000545422 0.001129480 -0.002803788 4 6 0.000545422 0.001129480 0.002803788 5 6 -0.000527685 0.000265699 -0.000959240 6 6 0.000045386 -0.001061996 -0.016672046 7 1 -0.000058217 -0.000596850 0.002587899 8 1 -0.000089175 -0.000237114 0.000298686 9 1 -0.000089175 -0.000237114 -0.000298686 10 1 0.000043635 0.000269915 -0.001106269 11 1 -0.000058217 -0.000596850 -0.002587899 12 1 0.000043635 0.000269915 0.001106269 13 1 0.000051460 0.000110044 -0.000180917 14 1 -0.000010825 0.000120823 -0.000064580 15 1 -0.000010825 0.000120823 0.000064580 16 1 0.000051460 0.000110044 0.000180917 ------------------------------------------------------------------- Cartesian Forces: Max 0.016672046 RMS 0.003525891 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 4.06831 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695804 0.987465 1.397373 2 6 0 -0.364805 0.211646 1.374041 3 6 0 -0.356147 -1.183263 0.803409 4 6 0 -0.356147 -1.183263 -0.803409 5 6 0 -0.364805 0.211646 -1.374041 6 6 0 0.695804 0.987465 -1.397373 7 1 0 0.643347 2.019218 1.689060 8 1 0 -1.324300 0.617643 1.640998 9 1 0 -1.324300 0.617643 -1.640998 10 1 0 1.666645 0.625633 -1.119248 11 1 0 0.643347 2.019218 -1.689060 12 1 0 1.666645 0.625633 1.119248 13 1 0 -1.216063 -1.740326 1.151970 14 1 0 0.529811 -1.710868 1.134601 15 1 0 0.529811 -1.710868 -1.134601 16 1 0 -1.216063 -1.740326 -1.151970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314280 0.000000 3 C 2.484242 1.507139 0.000000 4 C 3.265287 2.585950 1.606818 0.000000 5 C 3.067168 2.748082 2.585950 1.507139 0.000000 6 C 2.794745 3.067168 3.265287 2.484242 1.314280 7 H 1.073475 2.093543 3.469763 4.179387 3.696793 8 H 2.068076 1.075513 2.209556 3.186802 3.189972 9 H 3.667326 3.189972 3.186802 2.209556 1.075513 10 H 2.721550 3.242633 3.325719 2.731950 2.088803 11 H 3.254740 3.696793 4.179387 3.469763 2.093543 12 H 1.072757 2.088803 2.731950 3.325719 3.242633 13 H 3.340105 2.141063 1.082252 2.207551 3.303872 14 H 2.716175 2.133948 1.083041 2.195261 3.284766 15 H 3.703977 3.284766 2.195261 1.083041 2.133948 16 H 4.194667 3.303872 2.207551 1.082252 2.141063 6 7 8 9 10 6 C 0.000000 7 H 3.254740 0.000000 8 H 3.667326 2.416269 0.000000 9 H 2.068076 4.114040 3.281995 0.000000 10 H 1.072757 3.297850 4.069984 3.036122 0.000000 11 H 1.073475 3.378120 4.114040 2.416269 1.820413 12 H 2.721550 1.820413 3.036122 4.069984 2.238496 13 H 4.194667 4.228480 2.410577 3.656830 4.366486 14 H 3.703977 3.772779 3.019293 4.069845 3.439690 15 H 2.716175 4.679690 4.069845 3.019293 2.598436 16 H 3.340105 5.065869 3.656830 2.410577 3.729456 11 12 13 14 15 11 H 0.000000 12 H 3.297850 0.000000 13 H 5.065869 3.729456 0.000000 14 H 4.679690 2.598436 1.746209 0.000000 15 H 3.772779 3.439690 2.877038 2.269202 0.000000 16 H 4.228480 4.366486 2.303940 2.877038 1.746209 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): 4.5434207 3.5222745 2.2864575 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5590768924 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.665605990 A.U. after 10 cycles Convg = 0.7766D-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= 1.85D+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= 5.19D-01 1.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-03 1.66D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-05 1.01D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-07 7.62D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.81D-10 6.07D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.09D-12 2.83D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.82D-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 -0.000062142 -0.001099917 0.014741126 2 6 -0.000458726 0.000304615 0.001590173 3 6 0.000544440 0.001116325 -0.001588593 4 6 0.000544440 0.001116325 0.001588593 5 6 -0.000458726 0.000304615 -0.001590173 6 6 -0.000062142 -0.001099917 -0.014741126 7 1 -0.000069769 -0.000532559 0.002173831 8 1 -0.000092509 -0.000168515 0.000236998 9 1 -0.000092509 -0.000168515 -0.000236998 10 1 0.000050936 0.000179976 -0.001101457 11 1 -0.000069769 -0.000532559 -0.002173831 12 1 0.000050936 0.000179976 0.001101457 13 1 0.000063617 0.000076363 -0.000102019 14 1 0.000024152 0.000123713 -0.000039488 15 1 0.000024152 0.000123713 0.000039488 16 1 0.000063617 0.000076363 0.000102019 ------------------------------------------------------------------- Cartesian Forces: Max 0.014741126 RMS 0.003107824 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 4.35895 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695809 0.985257 1.424077 2 6 0 -0.365882 0.212047 1.377416 3 6 0 -0.355091 -1.181120 0.801008 4 6 0 -0.355091 -1.181120 -0.801008 5 6 0 -0.365882 0.212047 -1.377416 6 6 0 0.695809 0.985257 -1.424077 7 1 0 0.641674 2.011069 1.735668 8 1 0 -1.326478 0.614540 1.645817 9 1 0 -1.326478 0.614540 -1.645817 10 1 0 1.668212 0.628592 -1.143667 11 1 0 0.641674 2.011069 -1.735668 12 1 0 1.668212 0.628592 1.143667 13 1 0 -1.214468 -1.738891 1.150104 14 1 0 0.530682 -1.708011 1.133890 15 1 0 0.530682 -1.708011 -1.133890 16 1 0 -1.214468 -1.738891 -1.150104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314237 0.000000 3 C 2.487126 1.507738 0.000000 4 C 3.278503 2.585839 1.602016 0.000000 5 C 3.094092 2.754833 2.585839 1.507738 0.000000 6 C 2.848154 3.094092 3.278503 2.487126 1.314237 7 H 1.073457 2.092844 3.472348 4.197420 3.734026 8 H 2.067908 1.075539 2.209454 3.186682 3.197606 9 H 3.694770 3.197606 3.186682 2.209454 1.075539 10 H 2.768770 3.266023 3.339247 2.736097 2.089423 11 H 3.322531 3.734026 4.197420 3.472348 2.092844 12 H 1.073037 2.089423 2.736097 3.339247 3.266023 13 H 3.338443 2.139609 1.082361 2.203742 3.303728 14 H 2.713884 2.133015 1.083059 2.192267 3.285895 15 H 3.718085 3.285895 2.192267 1.083059 2.133015 16 H 4.206727 3.303728 2.203742 1.082361 2.139609 6 7 8 9 10 6 C 0.000000 7 H 3.322531 0.000000 8 H 3.694770 2.414950 0.000000 9 H 2.067908 4.154318 3.291634 0.000000 10 H 1.073037 3.354936 4.092626 3.036531 0.000000 11 H 1.073457 3.471337 4.154318 2.414950 1.820849 12 H 2.768770 1.820849 3.036531 4.092626 2.287333 13 H 4.206727 4.224967 2.407678 3.656277 4.379064 14 H 3.718085 3.769086 3.017508 4.070633 3.455568 15 H 2.713884 4.698749 4.070633 3.017508 2.598804 16 H 3.338443 5.082829 3.656277 2.407678 3.730263 11 12 13 14 15 11 H 0.000000 12 H 3.354936 0.000000 13 H 5.082829 3.730263 0.000000 14 H 4.698749 2.598804 1.745498 0.000000 15 H 3.769086 3.455568 2.874566 2.267780 0.000000 16 H 4.224967 4.379064 2.300209 2.874566 1.745498 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): 4.5559294 3.4637823 2.2653918 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1023138617 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.667538125 A.U. after 10 cycles Convg = 0.7052D-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= 1.86D+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= 5.18D-01 1.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.38D-03 1.65D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 9.79D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-07 7.67D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.68D-10 5.92D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.03D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.96D-15 1.73D-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 -0.000146593 -0.001128688 0.012981604 2 6 -0.000412591 0.000322624 0.001912239 3 6 0.000556249 0.001103836 -0.000944034 4 6 0.000556249 0.001103836 0.000944034 5 6 -0.000412591 0.000322624 -0.001912239 6 6 -0.000146593 -0.001128688 -0.012981604 7 1 -0.000073331 -0.000460749 0.001815971 8 1 -0.000093361 -0.000114906 0.000178950 9 1 -0.000093361 -0.000114906 -0.000178950 10 1 0.000050255 0.000100323 -0.001068006 11 1 -0.000073331 -0.000460749 -0.001815971 12 1 0.000050255 0.000100323 0.001068006 13 1 0.000073738 0.000052339 -0.000064421 14 1 0.000045634 0.000125221 -0.000031147 15 1 0.000045634 0.000125221 0.000031147 16 1 0.000073738 0.000052339 0.000064421 ------------------------------------------------------------------- Cartesian Forces: Max 0.012981604 RMS 0.002745611 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 4.64966 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695660 0.982740 1.450811 2 6 0 -0.367030 0.212541 1.381668 3 6 0 -0.353857 -1.178718 0.799338 4 6 0 -0.353857 -1.178718 -0.799338 5 6 0 -0.367030 0.212541 -1.381668 6 6 0 0.695660 0.982740 -1.450811 7 1 0 0.639788 2.002924 1.780012 8 1 0 -1.328938 0.612191 1.649753 9 1 0 -1.328938 0.612191 -1.649753 10 1 0 1.669855 0.630173 -1.170413 11 1 0 0.639788 2.002924 -1.780012 12 1 0 1.669855 0.630173 1.170413 13 1 0 -1.212428 -1.737780 1.148674 14 1 0 0.532100 -1.704725 1.133187 15 1 0 0.532100 -1.704725 -1.133187 16 1 0 -1.212428 -1.737780 -1.148674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314266 0.000000 3 C 2.489539 1.508272 0.000000 4 C 3.291893 2.586998 1.598676 0.000000 5 C 3.121770 2.763335 2.586998 1.508272 0.000000 6 C 2.901622 3.121770 3.291893 2.489539 1.314266 7 H 1.073438 2.092327 3.474464 4.214644 3.770328 8 H 2.067820 1.075572 2.209376 3.186876 3.205385 9 H 3.721532 3.205385 3.186876 2.209376 1.075572 10 H 2.818541 3.291873 3.353716 2.739561 2.089963 11 H 3.388527 3.770328 4.214644 3.474464 2.092327 12 H 1.073305 2.089963 2.739561 3.353716 3.291873 13 H 3.336662 2.138396 1.082465 2.201010 3.304706 14 H 2.711108 2.132156 1.083079 2.190036 3.287680 15 H 3.731792 3.287680 2.190036 1.083079 2.132156 16 H 4.218928 3.304706 2.201010 1.082465 2.138396 6 7 8 9 10 6 C 0.000000 7 H 3.388527 0.000000 8 H 3.721532 2.413916 0.000000 9 H 2.067820 4.192053 3.299506 0.000000 10 H 1.073305 3.413282 4.116602 3.036914 0.000000 11 H 1.073438 3.560025 4.192053 2.413916 1.821289 12 H 2.818541 1.821289 3.036914 4.116602 2.340826 13 H 4.218928 4.221630 2.405622 3.656108 4.392370 14 H 3.731792 3.765188 3.016356 4.071402 3.471715 15 H 2.711108 4.716459 4.071402 3.016356 2.597618 16 H 3.336662 5.099095 3.656108 2.405622 3.730312 11 12 13 14 15 11 H 0.000000 12 H 3.413282 0.000000 13 H 5.099095 3.730312 0.000000 14 H 4.716459 2.597618 1.744910 0.000000 15 H 3.765188 3.471715 2.872518 2.266374 0.000000 16 H 4.221630 4.392370 2.297347 2.872518 1.744910 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): 4.5699914 3.4040870 2.2439216 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6283040287 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.669236214 A.U. after 10 cycles Convg = 0.5830D-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= 1.86D+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= 5.17D-01 1.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-05 9.51D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-07 7.67D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-10 5.95D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-12 2.90D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.62D-15 1.62D-08. Inverted reduced A of dimension 312 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 -0.000212259 -0.001146137 0.011402211 2 6 -0.000377758 0.000335558 0.001982665 3 6 0.000570146 0.001079418 -0.000591905 4 6 0.000570146 0.001079418 0.000591905 5 6 -0.000377759 0.000335558 -0.001982665 6 6 -0.000212259 -0.001146137 -0.011402211 7 1 -0.000073415 -0.000393499 0.001516798 8 1 -0.000091474 -0.000072041 0.000120870 9 1 -0.000091474 -0.000072041 -0.000120870 10 1 0.000044853 0.000035054 -0.001018083 11 1 -0.000073415 -0.000393499 -0.001516798 12 1 0.000044853 0.000035054 0.001018083 13 1 0.000080975 0.000036096 -0.000045787 14 1 0.000058933 0.000125550 -0.000028509 15 1 0.000058933 0.000125550 0.000028509 16 1 0.000080975 0.000036096 0.000045787 ------------------------------------------------------------------- Cartesian Forces: Max 0.011402211 RMS 0.002423451 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29073 NET REACTION COORDINATE UP TO THIS POINT = 4.94039 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695354 0.979899 1.477525 2 6 0 -0.368265 0.213148 1.386436 3 6 0 -0.352422 -1.176072 0.798115 4 6 0 -0.352422 -1.176072 -0.798115 5 6 0 -0.368265 0.213148 -1.386436 6 6 0 0.695354 0.979899 -1.477525 7 1 0 0.637718 1.994839 1.822209 8 1 0 -1.331686 0.610626 1.652456 9 1 0 -1.331686 0.610626 -1.652456 10 1 0 1.671530 0.630330 -1.199316 11 1 0 0.637718 1.994839 -1.822209 12 1 0 1.671530 0.630330 1.199316 13 1 0 -1.209946 -1.736922 1.147466 14 1 0 0.534023 -1.700996 1.132436 15 1 0 0.534023 -1.700996 -1.132436 16 1 0 -1.209946 -1.736922 -1.147466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314340 0.000000 3 C 2.491514 1.508742 0.000000 4 C 3.305236 2.588908 1.596231 0.000000 5 C 3.149836 2.772873 2.588908 1.508742 0.000000 6 C 2.955050 3.149836 3.305236 2.491514 1.314340 7 H 1.073421 2.091967 3.476179 4.230976 3.805500 8 H 2.067814 1.075610 2.209331 3.186934 3.212637 9 H 3.747270 3.212637 3.186934 2.209331 1.075610 10 H 2.870644 3.319777 3.368858 2.742341 2.090411 11 H 3.452777 3.805500 4.230976 3.476179 2.091967 12 H 1.073555 2.090411 2.742341 3.368858 3.319777 13 H 3.334700 2.137359 1.082564 2.198906 3.306336 14 H 2.707825 2.131334 1.083098 2.188232 3.289801 15 H 3.745014 3.289801 2.188232 1.083098 2.131334 16 H 4.231059 3.306336 2.198906 1.082564 2.137359 6 7 8 9 10 6 C 0.000000 7 H 3.452777 0.000000 8 H 3.747270 2.413175 0.000000 9 H 2.067814 4.227044 3.304913 0.000000 10 H 1.073555 3.472790 4.141533 3.037274 0.000000 11 H 1.073421 3.644418 4.227044 2.413175 1.821716 12 H 2.870644 1.821716 3.037274 4.141533 2.398632 13 H 4.231059 4.218433 2.404333 3.655867 4.406152 14 H 3.745014 3.761083 3.015773 4.071866 3.487990 15 H 2.707825 4.732852 4.071866 3.015773 2.594895 16 H 3.334700 5.114575 3.655867 2.404333 3.729541 11 12 13 14 15 11 H 0.000000 12 H 3.472790 0.000000 13 H 5.114575 3.729541 0.000000 14 H 4.732852 2.594895 1.744403 0.000000 15 H 3.761083 3.487990 2.870657 2.264873 0.000000 16 H 4.218433 4.406152 2.294932 2.870657 1.744403 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): 4.5856417 3.3443218 2.2224972 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1521722802 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.670728593 A.U. after 10 cycles Convg = 0.5438D-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= 1.87D+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= 5.16D-01 1.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.29D-03 1.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-05 9.24D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.24D-10 5.89D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-12 2.89D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-15 1.58D-08. Inverted reduced A of dimension 311 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 -0.000263193 -0.001150344 0.010001297 2 6 -0.000346020 0.000353591 0.001874843 3 6 0.000579800 0.001033587 -0.000387723 4 6 0.000579800 0.001033587 0.000387723 5 6 -0.000346021 0.000353591 -0.001874843 6 6 -0.000263193 -0.001150344 -0.010001297 7 1 -0.000072568 -0.000334124 0.001268950 8 1 -0.000086847 -0.000036006 0.000061283 9 1 -0.000086847 -0.000036007 -0.000061283 10 1 0.000036449 -0.000016251 -0.000961706 11 1 -0.000072568 -0.000334124 -0.001268950 12 1 0.000036449 -0.000016251 0.000961706 13 1 0.000085368 0.000025128 -0.000034853 14 1 0.000067012 0.000124420 -0.000026613 15 1 0.000067012 0.000124420 0.000026613 16 1 0.000085368 0.000025128 0.000034853 ------------------------------------------------------------------- Cartesian Forces: Max 0.010001297 RMS 0.002135309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29074 NET REACTION COORDINATE UP TO THIS POINT = 5.23113 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694887 0.976728 1.504198 2 6 0 -0.369591 0.213900 1.391374 3 6 0 -0.350771 -1.173222 0.797184 4 6 0 -0.350771 -1.173222 -0.797184 5 6 0 -0.369591 0.213900 -1.391374 6 6 0 0.694887 0.976728 -1.504198 7 1 0 0.635445 1.986856 1.862396 8 1 0 -1.334721 0.609938 1.653480 9 1 0 -1.334721 0.609938 -1.653480 10 1 0 1.673217 0.629044 -1.230341 11 1 0 0.635445 1.986856 -1.862396 12 1 0 1.673217 0.629044 1.230341 13 1 0 -1.207032 -1.736263 1.146406 14 1 0 0.536423 -1.696824 1.131650 15 1 0 0.536423 -1.696824 -1.131650 16 1 0 -1.207032 -1.736263 -1.146406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314439 0.000000 3 C 2.493102 1.509146 0.000000 4 C 3.318440 2.591186 1.594367 0.000000 5 C 3.177948 2.782748 2.591186 1.509146 0.000000 6 C 3.008395 3.177948 3.318440 2.493102 1.314439 7 H 1.073404 2.091730 3.477555 4.246419 3.839334 8 H 2.067881 1.075650 2.209312 3.186466 3.218611 9 H 3.771574 3.218611 3.186466 2.209312 1.075650 10 H 2.925015 3.349447 3.384604 2.744506 2.090775 11 H 3.515372 3.839334 4.246419 3.477555 2.091730 12 H 1.073784 2.090775 2.744506 3.384604 3.349447 13 H 3.332511 2.136458 1.082661 2.197212 3.308288 14 H 2.704031 2.130536 1.083116 2.186704 3.292017 15 H 3.757750 3.292017 2.186704 1.083116 2.130536 16 H 4.243032 3.308288 2.197212 1.082661 2.136458 6 7 8 9 10 6 C 0.000000 7 H 3.515372 0.000000 8 H 3.771574 2.412697 0.000000 9 H 2.067881 4.258972 3.306960 0.000000 10 H 1.073784 3.533503 4.167071 3.037615 0.000000 11 H 1.073404 3.724792 4.258972 2.412697 1.822119 12 H 2.925015 1.822119 3.037615 4.167071 2.460681 13 H 4.243032 4.215326 2.403765 3.655178 4.420343 14 H 3.757750 3.756766 3.015732 4.071766 3.504420 15 H 2.704031 4.748011 4.071766 3.015732 2.590695 16 H 3.332511 5.129252 3.655178 2.403765 3.727942 11 12 13 14 15 11 H 0.000000 12 H 3.533503 0.000000 13 H 5.129252 3.727942 0.000000 14 H 4.748011 2.590695 1.743964 0.000000 15 H 3.756766 3.504420 2.868925 2.263300 0.000000 16 H 4.215326 4.420343 2.292813 2.868925 1.743964 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): 4.6028151 3.2852946 2.2014347 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6839750729 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.672040365 A.U. after 10 cycles Convg = 0.4307D-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= 1.87D+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= 5.15D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.24D-03 1.61D-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= 2.25D-07 7.50D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.96D-10 5.75D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 2.85D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.82D-15 1.54D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000303702 -0.001142627 0.008770081 2 6 -0.000312387 0.000379598 0.001654744 3 6 0.000583070 0.000966228 -0.000262516 4 6 0.000583070 0.000966228 0.000262516 5 6 -0.000312387 0.000379598 -0.001654744 6 6 -0.000303702 -0.001142627 -0.008770081 7 1 -0.000071967 -0.000282097 0.001063220 8 1 -0.000079044 -0.000004612 0.000000547 9 1 -0.000079044 -0.000004612 -0.000000547 10 1 0.000025307 -0.000055722 -0.000905713 11 1 -0.000071967 -0.000282097 -0.001063220 12 1 0.000025307 -0.000055722 0.000905713 13 1 0.000087261 0.000017610 -0.000026976 14 1 0.000071462 0.000121623 -0.000023988 15 1 0.000071462 0.000121623 0.000023988 16 1 0.000087261 0.000017610 0.000026976 ------------------------------------------------------------------- Cartesian Forces: Max 0.008770081 RMS 0.001878709 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29074 NET REACTION COORDINATE UP TO THIS POINT = 5.52187 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694251 0.973226 1.530813 2 6 0 -0.371002 0.214841 1.396155 3 6 0 -0.348895 -1.170227 0.796451 4 6 0 -0.348895 -1.170227 -0.796451 5 6 0 -0.371002 0.214841 -1.396155 6 6 0 0.694251 0.973226 -1.530813 7 1 0 0.632928 1.979021 1.900648 8 1 0 -1.338028 0.610264 1.652316 9 1 0 -1.338028 0.610264 -1.652316 10 1 0 1.674896 0.626287 -1.263553 11 1 0 0.632928 1.979021 -1.900648 12 1 0 1.674896 0.626287 1.263553 13 1 0 -1.203707 -1.735764 1.145481 14 1 0 0.539281 -1.692227 1.130869 15 1 0 0.539281 -1.692227 -1.130869 16 1 0 -1.203707 -1.735764 -1.145481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314551 0.000000 3 C 2.494360 1.509485 0.000000 4 C 3.331471 2.593534 1.592901 0.000000 5 C 3.205784 2.792309 2.593534 1.509485 0.000000 6 C 3.061625 3.205784 3.331471 2.494360 1.314551 7 H 1.073388 2.091584 3.478648 4.260996 3.871578 8 H 2.068009 1.075694 2.209307 3.185120 3.222525 9 H 3.793969 3.222525 3.185120 2.209307 1.075694 10 H 2.981697 3.380686 3.401001 2.746157 2.091069 11 H 3.576354 3.871578 4.260996 3.478648 2.091584 12 H 1.073993 2.091069 2.746157 3.401001 3.380686 13 H 3.330068 2.135671 1.082755 2.195822 3.310312 14 H 2.699743 2.129765 1.083133 2.185384 3.294142 15 H 3.770041 3.294142 2.185384 1.083133 2.129765 16 H 4.254811 3.310312 2.195822 1.082755 2.135671 6 7 8 9 10 6 C 0.000000 7 H 3.576354 0.000000 8 H 3.793969 2.412433 0.000000 9 H 2.068009 4.287390 3.304631 0.000000 10 H 1.073993 3.595520 4.192882 3.037944 0.000000 11 H 1.073388 3.801297 4.287390 2.412433 1.822492 12 H 2.981697 1.822492 3.037944 4.192882 2.527107 13 H 4.254811 4.212260 2.403907 3.653704 4.434984 14 H 3.770041 3.752252 3.016233 4.070856 3.521135 15 H 2.699743 4.762030 4.070856 3.016233 2.585098 16 H 3.330068 5.143127 3.653704 2.403907 3.725531 11 12 13 14 15 11 H 0.000000 12 H 3.595520 0.000000 13 H 5.143127 3.725531 0.000000 14 H 4.762030 2.585098 1.743593 0.000000 15 H 3.752252 3.521135 2.867346 2.261739 0.000000 16 H 4.212260 4.434984 2.290962 2.867346 1.743593 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): 4.6213873 3.2276186 2.1809730 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2308295092 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.673194612 A.U. after 9 cycles Convg = 0.8931D-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= 1.88D+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= 5.14D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-03 1.60D-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= 2.23D-07 7.36D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.67D-10 5.56D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-12 2.80D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.41D-15 1.50D-08. Inverted reduced A of dimension 312 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 -0.000337621 -0.001126501 0.007696194 2 6 -0.000274718 0.000412446 0.001374309 3 6 0.000580324 0.000883264 -0.000182949 4 6 0.000580324 0.000883264 0.000182949 5 6 -0.000274718 0.000412446 -0.001374309 6 6 -0.000337621 -0.001126501 -0.007696194 7 1 -0.000071868 -0.000236207 0.000891839 8 1 -0.000067093 0.000022851 -0.000059783 9 1 -0.000067093 0.000022851 0.000059783 10 1 0.000010632 -0.000085551 -0.000853925 11 1 -0.000071868 -0.000236207 -0.000891839 12 1 0.000010632 -0.000085551 0.000853925 13 1 0.000087098 0.000012433 -0.000020525 14 1 0.000073246 0.000117266 -0.000020534 15 1 0.000073246 0.000117266 0.000020534 16 1 0.000087098 0.000012433 0.000020525 ------------------------------------------------------------------- Cartesian Forces: Max 0.007696194 RMS 0.001652376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29074 NET REACTION COORDINATE UP TO THIS POINT = 5.81261 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693430 0.969398 1.557342 2 6 0 -0.372479 0.216015 1.400483 3 6 0 -0.346788 -1.167150 0.795857 4 6 0 -0.346788 -1.167150 -0.795857 5 6 0 -0.372479 0.216015 -1.400483 6 6 0 0.693430 0.969398 -1.557342 7 1 0 0.630115 1.971398 1.936968 8 1 0 -1.341562 0.611759 1.648451 9 1 0 -1.341562 0.611759 -1.648451 10 1 0 1.676531 0.622023 -1.299061 11 1 0 0.630115 1.971398 -1.936968 12 1 0 1.676531 0.622023 1.299061 13 1 0 -1.200002 -1.735388 1.144700 14 1 0 0.542569 -1.687246 1.130145 15 1 0 0.542569 -1.687246 -1.130145 16 1 0 -1.200002 -1.735388 -1.144700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314668 0.000000 3 C 2.495345 1.509761 0.000000 4 C 3.344314 2.595711 1.591714 0.000000 5 C 3.233028 2.800966 2.595711 1.509761 0.000000 6 C 3.114683 3.233028 3.344314 2.495345 1.314668 7 H 1.073373 2.091501 3.479505 4.274711 3.901941 8 H 2.068187 1.075743 2.209301 3.182567 3.223621 9 H 3.813948 3.223621 3.182567 2.209301 1.075743 10 H 3.040755 3.413330 3.418134 2.747394 2.091309 11 H 3.635686 3.901941 4.274711 3.479505 2.091501 12 H 1.074182 2.091309 2.747394 3.418134 3.413330 13 H 3.327345 2.134993 1.082848 2.194682 3.312208 14 H 2.694997 2.129037 1.083146 2.184248 3.296027 15 H 3.781944 3.296027 2.184248 1.083146 2.129037 16 H 4.266377 3.312208 2.194682 1.082848 2.134993 6 7 8 9 10 6 C 0.000000 7 H 3.635686 0.000000 8 H 3.813948 2.412336 0.000000 9 H 2.068187 4.311769 3.296902 0.000000 10 H 1.074182 3.658918 4.218627 3.038266 0.000000 11 H 1.073373 3.873936 4.311769 2.412336 1.822834 12 H 3.040755 1.822834 3.038266 4.218627 2.598122 13 H 4.266377 4.209189 2.404767 3.651141 4.450145 14 H 3.781944 3.747572 3.017286 4.068903 3.538309 15 H 2.694997 4.774989 4.068903 3.017286 2.578201 16 H 3.327345 5.156187 3.651141 2.404767 3.722318 11 12 13 14 15 11 H 0.000000 12 H 3.658918 0.000000 13 H 5.156187 3.722318 0.000000 14 H 4.774989 2.578201 1.743297 0.000000 15 H 3.747572 3.538309 2.865971 2.260290 0.000000 16 H 4.209189 4.450145 2.289399 2.865971 1.743297 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): 4.6412176 3.1717913 2.1613084 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7983679122 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.674213001 A.U. after 9 cycles Convg = 0.8947D-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= 1.88D+01 1.89D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-03 1.60D-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= 2.21D-07 7.18D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.38D-10 5.31D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-15 1.44D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000367702 -0.001105840 0.006766388 2 6 -0.000232910 0.000449677 0.001072395 3 6 0.000572820 0.000792478 -0.000131626 4 6 0.000572820 0.000792478 0.000131626 5 6 -0.000232910 0.000449677 -0.001072395 6 6 -0.000367702 -0.001105840 -0.006766388 7 1 -0.000071948 -0.000195727 0.000749003 8 1 -0.000049726 0.000046144 -0.000117540 9 1 -0.000049726 0.000046144 0.000117540 10 1 -0.000008896 -0.000107344 -0.000807879 11 1 -0.000071948 -0.000195727 -0.000749003 12 1 -0.000008896 -0.000107344 0.000807879 13 1 0.000085318 0.000008909 -0.000015014 14 1 0.000073043 0.000111702 -0.000016536 15 1 0.000073043 0.000111702 0.000016536 16 1 0.000085318 0.000008909 0.000015014 ------------------------------------------------------------------- Cartesian Forces: Max 0.006766388 RMS 0.001455376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29072 NET REACTION COORDINATE UP TO THIS POINT = 6.10333 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692402 0.965254 1.583733 2 6 0 -0.373991 0.217462 1.404104 3 6 0 -0.344452 -1.164055 0.795360 4 6 0 -0.344452 -1.164055 -0.795360 5 6 0 -0.373991 0.217462 -1.404104 6 6 0 0.692402 0.965254 -1.583733 7 1 0 0.626962 1.964054 1.971307 8 1 0 -1.345238 0.614564 1.641446 9 1 0 -1.345238 0.614564 -1.641446 10 1 0 1.678049 0.616222 -1.336939 11 1 0 0.626962 1.964054 -1.971307 12 1 0 1.678049 0.616222 1.336939 13 1 0 -1.195957 -1.735100 1.144078 14 1 0 0.546254 -1.681937 1.129526 15 1 0 0.546254 -1.681937 -1.129526 16 1 0 -1.195957 -1.735100 -1.144078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314782 0.000000 3 C 2.496107 1.509977 0.000000 4 C 3.356948 2.597519 1.590720 0.000000 5 C 3.259380 2.808208 2.597519 1.509977 0.000000 6 C 3.167466 3.259380 3.356948 2.496107 1.314782 7 H 1.073358 2.091461 3.480166 4.287558 3.930126 8 H 2.068403 1.075799 2.209280 3.178535 3.221240 9 H 3.831023 3.221240 3.178535 2.209280 1.075799 10 H 3.102200 3.447201 3.436073 2.748309 2.091505 11 H 3.693263 3.930126 4.287558 3.480166 2.091461 12 H 1.074352 2.091505 2.748309 3.436073 3.447201 13 H 3.324321 2.134418 1.082940 2.193759 3.313814 14 H 2.689848 2.128370 1.083155 2.183288 3.297552 15 H 3.793514 3.297552 2.183288 1.083155 2.128370 16 H 4.277706 3.313814 2.193759 1.082940 2.134418 6 7 8 9 10 6 C 0.000000 7 H 3.693263 0.000000 8 H 3.831023 2.412365 0.000000 9 H 2.068403 4.331591 3.282892 0.000000 10 H 1.074352 3.723698 4.243943 3.038585 0.000000 11 H 1.073358 3.942615 4.331591 2.412365 1.823145 12 H 3.102200 1.823145 3.038585 4.243943 2.673877 13 H 4.277706 4.206077 2.406363 3.647239 4.465880 14 H 3.793514 3.742774 3.018894 4.065703 3.556114 15 H 2.689848 4.786954 4.065703 3.018894 2.570120 16 H 3.324321 5.168404 3.647239 2.406363 3.718310 11 12 13 14 15 11 H 0.000000 12 H 3.723698 0.000000 13 H 5.168404 3.718310 0.000000 14 H 4.786954 2.570120 1.743083 0.000000 15 H 3.742774 3.556114 2.864856 2.259052 0.000000 16 H 4.206077 4.465880 2.288157 2.864856 1.743083 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): 4.6621778 3.1182254 2.1426049 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3913622141 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.675115931 A.U. after 10 cycles Convg = 0.5165D-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= 1.89D+01 1.89D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.13D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.65D-05 8.17D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-07 7.08D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-10 5.09D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.67D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-15 1.39D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000395462 -0.001083459 0.005967738 2 6 -0.000187956 0.000488486 0.000777406 3 6 0.000561606 0.000701065 -0.000098746 4 6 0.000561606 0.000701065 0.000098746 5 6 -0.000187956 0.000488486 -0.000777406 6 6 -0.000395462 -0.001083459 -0.005967738 7 1 -0.000071635 -0.000160600 0.000630563 8 1 -0.000025856 0.000064546 -0.000170260 9 1 -0.000025856 0.000064546 0.000170260 10 1 -0.000034405 -0.000122039 -0.000767419 11 1 -0.000071635 -0.000160600 -0.000630563 12 1 -0.000034405 -0.000122039 0.000767419 13 1 0.000082340 0.000006625 -0.000010335 14 1 0.000071369 0.000105377 -0.000012315 15 1 0.000071369 0.000105377 0.000012315 16 1 0.000082340 0.000006625 0.000010335 ------------------------------------------------------------------- Cartesian Forces: Max 0.005967738 RMS 0.001286626 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 6.39403 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691140 0.960815 1.609913 2 6 0 -0.375493 0.219206 1.406824 3 6 0 -0.341894 -1.160996 0.794928 4 6 0 -0.341894 -1.160996 -0.794928 5 6 0 -0.375493 0.219206 -1.406824 6 6 0 0.691140 0.960815 -1.609913 7 1 0 0.623447 1.957050 2.003621 8 1 0 -1.348923 0.618766 1.631022 9 1 0 -1.348923 0.618766 -1.631022 10 1 0 1.679338 0.608892 -1.377161 11 1 0 0.623447 1.957050 -2.003621 12 1 0 1.679338 0.608892 1.377161 13 1 0 -1.191630 -1.734859 1.143629 14 1 0 0.550283 -1.676374 1.129056 15 1 0 0.550283 -1.676374 -1.129056 16 1 0 -1.191630 -1.734859 -1.143629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314890 0.000000 3 C 2.496686 1.510134 0.000000 4 C 3.369347 2.598808 1.589855 0.000000 5 C 3.284569 2.813649 2.598808 1.510134 0.000000 6 C 3.219827 3.284569 3.369347 2.496686 1.314890 7 H 1.073346 2.091446 3.480666 4.299531 3.955897 8 H 2.068648 1.075862 2.209234 3.172837 3.214922 9 H 3.844804 3.214922 3.172837 2.209234 1.075862 10 H 3.165912 3.482063 3.454830 2.748978 2.091666 11 H 3.748959 3.955897 4.299531 3.480666 2.091446 12 H 1.074504 2.091666 2.748978 3.454830 3.482063 13 H 3.320979 2.133946 1.083034 2.193028 3.315006 14 H 2.684367 2.127778 1.083160 2.182500 3.298632 15 H 3.804807 3.298632 2.182500 1.083160 2.127778 16 H 4.288761 3.315006 2.193028 1.083034 2.133946 6 7 8 9 10 6 C 0.000000 7 H 3.748959 0.000000 8 H 3.844804 2.412484 0.000000 9 H 2.068648 4.346478 3.262043 0.000000 10 H 1.074504 3.789739 4.268445 3.038899 0.000000 11 H 1.073346 4.007241 4.346478 2.412484 1.823427 12 H 3.165912 1.823427 3.038899 4.268445 2.754322 13 H 4.288761 4.202890 2.408702 3.641837 4.482187 14 H 3.804807 3.737911 3.021030 4.061118 3.574678 15 H 2.684367 4.797997 4.061118 3.021030 2.561007 16 H 3.320979 5.179756 3.641837 2.408702 3.713511 11 12 13 14 15 11 H 0.000000 12 H 3.789739 0.000000 13 H 5.179756 3.713511 0.000000 14 H 4.797997 2.561007 1.742955 0.000000 15 H 3.737911 3.574678 2.864049 2.258111 0.000000 16 H 4.202890 4.482187 2.287257 2.864049 1.742955 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6841720 3.0672369 2.1249824 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0136563223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 12346391 trying DSYEV. SCF Done: E(RHF) = -231.675922286 A.U. after 10 cycles Convg = 0.4946D-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= 1.89D+01 1.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-01 1.45D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.09D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.63D-05 8.21D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-07 7.05D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-10 4.94D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.61D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.39D-15 1.38D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000421441 -0.001060550 0.005287550 2 6 -0.000141028 0.000525792 0.000509687 3 6 0.000547228 0.000614708 -0.000078102 4 6 0.000547228 0.000614708 0.000078102 5 6 -0.000141028 0.000525792 -0.000509687 6 6 -0.000421441 -0.001060550 -0.005287550 7 1 -0.000070449 -0.000131083 0.000533176 8 1 0.000004697 0.000077386 -0.000215603 9 1 0.000004697 0.000077386 0.000215603 10 1 -0.000066055 -0.000130225 -0.000731452 11 1 -0.000070449 -0.000131083 -0.000533176 12 1 -0.000066055 -0.000130225 0.000731452 13 1 0.000078465 0.000005327 -0.000006506 14 1 0.000068583 0.000098645 -0.000008182 15 1 0.000068583 0.000098645 0.000008182 16 1 0.000078465 0.000005327 0.000006506 ------------------------------------------------------------------- Cartesian Forces: Max 0.005287550 RMS 0.001144481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 6.68473 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689619 0.956110 1.635804 2 6 0 -0.376929 0.221256 1.408533 3 6 0 -0.339135 -1.158018 0.794534 4 6 0 -0.339135 -1.158018 -0.794534 5 6 0 -0.376929 0.221256 -1.408533 6 6 0 0.689619 0.956110 -1.635804 7 1 0 0.619577 1.950422 2.033915 8 1 0 -1.352435 0.624372 1.617128 9 1 0 -1.352435 0.624372 -1.617128 10 1 0 1.680245 0.600098 -1.419570 11 1 0 0.619577 1.950422 -2.033915 12 1 0 1.680245 0.600098 1.419570 13 1 0 -1.187091 -1.734616 1.143351 14 1 0 0.554588 -1.670646 1.128764 15 1 0 0.554588 -1.670646 -1.128764 16 1 0 -1.187091 -1.734616 -1.143351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314985 0.000000 3 C 2.497120 1.510238 0.000000 4 C 3.381481 2.599487 1.589068 0.000000 5 C 3.308402 2.817067 2.599487 1.510238 0.000000 6 C 3.271608 3.308402 3.381481 2.497120 1.314985 7 H 1.073337 2.091444 3.481033 4.310644 3.979131 8 H 2.068909 1.075931 2.209152 3.165408 3.204488 9 H 3.855075 3.204488 3.165408 2.209152 1.075931 10 H 3.231624 3.517620 3.474352 2.749461 2.091795 11 H 3.802683 3.979131 4.310644 3.481033 2.091444 12 H 1.074636 2.091795 2.749461 3.474352 3.517620 13 H 3.317311 2.133569 1.083128 2.192463 3.315706 14 H 2.678651 2.127272 1.083161 2.181881 3.299226 15 H 3.815877 3.299226 2.181881 1.083161 2.127272 16 H 4.299505 3.315706 2.192463 1.083128 2.133569 6 7 8 9 10 6 C 0.000000 7 H 3.802683 0.000000 8 H 3.855075 2.412664 0.000000 9 H 2.068909 4.356300 3.234256 0.000000 10 H 1.074636 3.856805 4.291768 3.039205 0.000000 11 H 1.073337 4.067829 4.356300 2.412664 1.823681 12 H 3.231624 1.823681 3.039205 4.291768 2.839140 13 H 4.299505 4.199601 2.411769 3.634888 4.499007 14 H 3.815877 3.733048 3.023631 4.055092 3.594077 15 H 2.678651 4.808211 4.055092 3.023631 2.551068 16 H 3.317311 5.190237 3.634888 2.411769 3.707937 11 12 13 14 15 11 H 0.000000 12 H 3.856805 0.000000 13 H 5.190237 3.707937 0.000000 14 H 4.808211 2.551068 1.742914 0.000000 15 H 3.733048 3.594077 2.863572 2.257529 0.000000 16 H 4.199601 4.499007 2.286702 2.863572 1.742914 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7071491 3.0190072 2.1084946 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6676729074 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.676648886 A.U. after 10 cycles Convg = 0.3858D-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= 1.89D+01 1.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-01 1.45D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-05 8.41D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-07 7.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-10 4.79D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-15 1.36D-08. Inverted reduced A of dimension 311 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 -0.000445601 -0.001036970 0.004712700 2 6 -0.000092982 0.000558527 0.000282461 3 6 0.000529826 0.000537265 -0.000065555 4 6 0.000529826 0.000537265 0.000065555 5 6 -0.000092982 0.000558527 -0.000282461 6 6 -0.000445601 -0.001036970 -0.004712700 7 1 -0.000068181 -0.000107350 0.000454049 8 1 0.000040744 0.000084381 -0.000251424 9 1 0.000040744 0.000084381 0.000251424 10 1 -0.000102620 -0.000132440 -0.000698219 11 1 -0.000068181 -0.000107350 -0.000454049 12 1 -0.000102620 -0.000132440 0.000698219 13 1 0.000073875 0.000004872 -0.000003531 14 1 0.000064940 0.000091716 -0.000004353 15 1 0.000064940 0.000091716 0.000004353 16 1 0.000073875 0.000004872 0.000003531 ------------------------------------------------------------------- Cartesian Forces: Max 0.004712700 RMS 0.001026432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 6.97542 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687812 0.951179 1.661342 2 6 0 -0.378236 0.223595 1.409218 3 6 0 -0.336205 -1.155146 0.794160 4 6 0 -0.336205 -1.155146 -0.794160 5 6 0 -0.378236 0.223595 -1.409218 6 6 0 0.687812 0.951179 -1.661342 7 1 0 0.615376 1.944171 2.062294 8 1 0 -1.355565 0.631295 1.599977 9 1 0 -1.355565 0.631295 -1.599977 10 1 0 1.680598 0.589981 -1.463880 11 1 0 0.615376 1.944171 -2.062294 12 1 0 1.680598 0.589981 1.463880 13 1 0 -1.182425 -1.734313 1.143232 14 1 0 0.559082 -1.664851 1.128667 15 1 0 0.559082 -1.664851 -1.128667 16 1 0 -1.182425 -1.734313 -1.143232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315067 0.000000 3 C 2.497443 1.510294 0.000000 4 C 3.393333 2.599533 1.588321 0.000000 5 C 3.330792 2.818437 2.599533 1.510294 0.000000 6 C 3.322684 3.330792 3.393333 2.497443 1.315067 7 H 1.073332 2.091448 3.481298 4.320949 3.999881 8 H 2.069174 1.076002 2.209028 3.156321 3.190086 9 H 3.861854 3.190086 3.156321 2.209028 1.076002 10 H 3.298954 3.553551 3.494525 2.749816 2.091895 11 H 3.854445 3.999881 4.320949 3.481298 2.091448 12 H 1.074747 2.091895 2.749816 3.494525 3.553551 13 H 3.313321 2.133277 1.083224 2.192034 3.315890 14 H 2.672813 2.126853 1.083159 2.181423 3.299342 15 H 3.826792 3.299342 2.181423 1.083159 2.126853 16 H 4.309906 3.315890 2.192034 1.083224 2.133277 6 7 8 9 10 6 C 0.000000 7 H 3.854445 0.000000 8 H 3.861854 2.412880 0.000000 9 H 2.069174 4.361248 3.199954 0.000000 10 H 1.074747 3.924593 4.313608 3.039493 0.000000 11 H 1.073332 4.124589 4.361248 2.412880 1.823905 12 H 3.298954 1.823905 3.039493 4.313608 2.927759 13 H 4.309906 4.196189 2.415511 3.626469 4.516224 14 H 3.826792 3.728252 3.026598 4.047674 3.614328 15 H 2.672813 4.817722 4.047674 3.026598 2.540558 16 H 3.313321 5.199878 3.626469 2.415511 3.701629 11 12 13 14 15 11 H 0.000000 12 H 3.924593 0.000000 13 H 5.199878 3.701629 0.000000 14 H 4.817722 2.540558 1.742953 0.000000 15 H 3.728252 3.614328 2.863425 2.257334 0.000000 16 H 4.196189 4.516224 2.286465 2.863425 1.742953 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): 4.7311125 2.9735438 2.0931080 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3538644251 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 12346391 trying DSYEV. SCF Done: E(RHF) = -231.677309890 A.U. after 10 cycles Convg = 0.2835D-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= 1.90D+01 1.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-01 1.45D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-05 8.61D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-07 6.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.38D-10 4.65D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 2.49D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-15 1.34D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000467709 -0.001011730 0.004229123 2 6 -0.000044253 0.000583854 0.000102805 3 6 0.000509382 0.000470794 -0.000058133 4 6 0.000509382 0.000470794 0.000058133 5 6 -0.000044253 0.000583854 -0.000102805 6 6 -0.000467709 -0.001011730 -0.004229123 7 1 -0.000064979 -0.000089187 0.000390596 8 1 0.000079613 0.000085943 -0.000276124 9 1 0.000079614 0.000085943 0.000276124 10 1 -0.000141417 -0.000129524 -0.000665737 11 1 -0.000064979 -0.000089187 -0.000390596 12 1 -0.000141417 -0.000129524 0.000665737 13 1 0.000068713 0.000005169 -0.000001391 14 1 0.000060649 0.000084681 -0.000001002 15 1 0.000060649 0.000084681 0.000001002 16 1 0.000068713 0.000005169 0.000001391 ------------------------------------------------------------------- Cartesian Forces: Max 0.004229123 RMS 0.000929068 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 7.26612 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685701 0.946064 1.686503 2 6 0 -0.379349 0.226191 1.408962 3 6 0 -0.333140 -1.152384 0.793793 4 6 0 -0.333140 -1.152384 -0.793793 5 6 0 -0.379349 0.226191 -1.408962 6 6 0 0.685701 0.946064 -1.686503 7 1 0 0.610886 1.938259 2.088979 8 1 0 -1.358102 0.639366 1.580014 9 1 0 -1.358102 0.639366 -1.580014 10 1 0 1.680232 0.578741 -1.509719 11 1 0 0.610886 1.938259 -2.088979 12 1 0 1.680232 0.578741 1.509719 13 1 0 -1.177723 -1.733890 1.143246 14 1 0 0.563670 -1.659087 1.128762 15 1 0 0.563670 -1.659087 -1.128762 16 1 0 -1.177723 -1.733890 -1.143246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315134 0.000000 3 C 2.497690 1.510311 0.000000 4 C 3.404907 2.598987 1.587585 0.000000 5 C 3.351784 2.817925 2.598987 1.510311 0.000000 6 C 3.373006 3.351784 3.404907 2.497690 1.315134 7 H 1.073329 2.091450 3.481489 4.330546 4.018375 8 H 2.069429 1.076071 2.208859 3.145770 3.172168 9 H 3.865402 3.172168 3.145770 2.208859 1.076071 10 H 3.367470 3.589550 3.515199 2.750093 2.091965 11 H 3.904397 4.018375 4.330546 3.481489 2.091450 12 H 1.074835 2.091965 2.750093 3.515199 3.589550 13 H 3.309022 2.133055 1.083322 2.191709 3.315582 14 H 2.666980 2.126517 1.083154 2.181109 3.299031 15 H 3.837633 3.299031 2.181109 1.083154 2.126517 16 H 4.319952 3.315582 2.191709 1.083322 2.133055 6 7 8 9 10 6 C 0.000000 7 H 3.904397 0.000000 8 H 3.865402 2.413106 0.000000 9 H 2.069429 4.361828 3.160028 0.000000 10 H 1.074835 3.992796 4.333774 3.039752 0.000000 11 H 1.073329 4.177958 4.361828 2.413106 1.824099 12 H 3.367470 1.824099 3.039752 4.333774 3.019437 13 H 4.319952 4.192637 2.419844 3.616770 4.533695 14 H 3.837633 3.723593 3.029806 4.039005 3.635404 15 H 2.666980 4.826695 4.039005 3.029806 2.529765 16 H 3.309022 5.208750 3.616770 2.419844 3.694654 11 12 13 14 15 11 H 0.000000 12 H 3.992796 0.000000 13 H 5.208750 3.694654 0.000000 14 H 4.826695 2.529765 1.743059 0.000000 15 H 3.723593 3.635404 2.863576 2.257524 0.000000 16 H 4.192637 4.533695 2.286493 2.863576 1.743059 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): 4.7561228 2.9306693 2.0786992 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0704923941 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.677916416 A.U. after 10 cycles Convg = 0.2539D-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= 1.90D+01 1.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-01 1.44D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-05 8.81D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-07 6.96D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.17D-10 4.51D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-12 2.44D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-15 1.31D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000487512 -0.000983833 0.003821917 2 6 0.000004904 0.000599739 -0.000027499 3 6 0.000486030 0.000415844 -0.000053676 4 6 0.000486030 0.000415844 0.000053676 5 6 0.000004904 0.000599739 0.000027499 6 6 -0.000487512 -0.000983833 -0.003821917 7 1 -0.000061241 -0.000075890 0.000340368 8 1 0.000117843 0.000083090 -0.000288911 9 1 0.000117843 0.000083090 0.000288911 10 1 -0.000179059 -0.000122638 -0.000632207 11 1 -0.000061241 -0.000075890 -0.000340368 12 1 -0.000179059 -0.000122638 0.000632207 13 1 0.000063126 0.000006112 -0.000000015 14 1 0.000055909 0.000077576 0.000001751 15 1 0.000055909 0.000077576 -0.000001751 16 1 0.000063126 0.000006112 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.003821917 RMS 0.000848399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29072 NET REACTION COORDINATE UP TO THIS POINT = 7.55683 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683276 0.940804 1.711307 2 6 0 -0.380213 0.228999 1.407924 3 6 0 -0.329979 -1.149719 0.793423 4 6 0 -0.329979 -1.149719 -0.793423 5 6 0 -0.380213 0.228999 -1.407924 6 6 0 0.683276 0.940804 -1.711307 7 1 0 0.606143 1.932618 2.114282 8 1 0 -1.359865 0.648364 1.557842 9 1 0 -1.359865 0.648364 -1.557842 10 1 0 1.679009 0.566610 -1.556687 11 1 0 0.606143 1.932618 -2.114282 12 1 0 1.679009 0.566610 1.556687 13 1 0 -1.173065 -1.733287 1.143358 14 1 0 0.568263 -1.653440 1.129032 15 1 0 0.568263 -1.653440 -1.129032 16 1 0 -1.173065 -1.733287 -1.143358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315187 0.000000 3 C 2.497895 1.510297 0.000000 4 C 3.416233 2.597945 1.586846 0.000000 5 C 3.371539 2.815848 2.597945 1.510297 0.000000 6 C 3.422614 3.371539 3.416233 2.497895 1.315187 7 H 1.073328 2.091449 3.481636 4.339571 4.034991 8 H 2.069662 1.076132 2.208643 3.134042 3.151405 9 H 3.866172 3.151405 3.134042 2.208643 1.076132 10 H 3.436756 3.625368 3.536217 2.750343 2.092010 11 H 3.952819 4.034991 4.339571 3.481636 2.091449 12 H 1.074901 2.092010 2.750343 3.536217 3.625368 13 H 3.304441 2.132880 1.083421 2.191454 3.314849 14 H 2.661272 2.126256 1.083147 2.180919 3.298383 15 H 3.848487 3.298383 2.180919 1.083147 2.126256 16 H 4.329651 3.314849 2.191454 1.083421 2.132880 6 7 8 9 10 6 C 0.000000 7 H 3.952819 0.000000 8 H 3.866172 2.413322 0.000000 9 H 2.069662 4.358783 3.115685 0.000000 10 H 1.074901 4.061161 4.352210 3.039974 0.000000 11 H 1.073328 4.228564 4.358783 2.413322 1.824261 12 H 3.436756 1.824261 3.039974 4.352210 3.113374 13 H 4.329651 4.188930 2.424656 3.606057 4.551274 14 H 3.848487 3.719134 3.033127 4.029302 3.657248 15 H 2.661272 4.835321 4.029302 3.033127 2.518980 16 H 3.304441 5.216959 3.606057 2.424656 3.687098 11 12 13 14 15 11 H 0.000000 12 H 4.061161 0.000000 13 H 5.216959 3.687098 0.000000 14 H 4.835321 2.518980 1.743217 0.000000 15 H 3.719134 3.657248 2.863976 2.258064 0.000000 16 H 4.188930 4.551274 2.286717 2.863976 1.743217 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): 4.7822922 2.8900516 2.0650734 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8138935499 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.678476551 A.U. after 10 cycles Convg = 0.2630D-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= 1.90D+01 1.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-01 1.44D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-05 9.01D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-07 6.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-10 4.37D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-12 2.40D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.34D-15 1.27D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000504697 -0.000952737 0.003476071 2 6 0.000054031 0.000605252 -0.000110694 3 6 0.000460166 0.000371865 -0.000050651 4 6 0.000460166 0.000371865 0.000050651 5 6 0.000054031 0.000605252 0.000110694 6 6 -0.000504697 -0.000952737 -0.003476071 7 1 -0.000057436 -0.000066449 0.000301029 8 1 0.000152119 0.000077151 -0.000289957 9 1 0.000152119 0.000077151 0.000289957 10 1 -0.000212386 -0.000113085 -0.000596336 11 1 -0.000057436 -0.000066449 -0.000301029 12 1 -0.000212386 -0.000113085 0.000596336 13 1 0.000057289 0.000007554 0.000000705 14 1 0.000050914 0.000070449 0.000003837 15 1 0.000050914 0.000070449 -0.000003837 16 1 0.000057289 0.000007554 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.003476071 RMS 0.000780372 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29073 NET REACTION COORDINATE UP TO THIS POINT = 7.84757 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680533 0.935428 1.735813 2 6 0 -0.380784 0.231968 1.406309 3 6 0 -0.326754 -1.147122 0.793049 4 6 0 -0.326754 -1.147122 -0.793049 5 6 0 -0.380784 0.231968 -1.406309 6 6 0 0.680533 0.935428 -1.735813 7 1 0 0.601181 1.927154 2.138575 8 1 0 -1.360722 0.658054 1.534142 9 1 0 -1.360722 0.658054 -1.534142 10 1 0 1.676830 0.553820 -1.604397 11 1 0 0.601181 1.927154 -2.138575 12 1 0 1.676830 0.553820 1.604397 13 1 0 -1.168519 -1.732456 1.143529 14 1 0 0.572786 -1.647973 1.129450 15 1 0 0.572786 -1.647973 -1.129450 16 1 0 -1.168519 -1.732456 -1.143529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315227 0.000000 3 C 2.498089 1.510264 0.000000 4 C 3.427359 2.596533 1.586098 0.000000 5 C 3.390307 2.812617 2.596533 1.510264 0.000000 6 C 3.471627 3.390307 3.427359 2.498089 1.315227 7 H 1.073329 2.091441 3.481764 4.348179 4.050199 8 H 2.069862 1.076182 2.208386 3.121469 3.128591 9 H 3.864747 3.128591 3.121469 2.208386 1.076182 10 H 3.506456 3.660835 3.557429 2.750607 2.092033 11 H 4.000088 4.050199 4.348179 3.481764 2.091441 12 H 1.074943 2.092033 2.750607 3.557429 3.660835 13 H 3.299606 2.132731 1.083522 2.191237 3.313784 14 H 2.655795 2.126059 1.083138 2.180831 3.297506 15 H 3.859444 3.297506 2.180831 1.083138 2.126059 16 H 4.339033 3.313784 2.191237 1.083522 2.132731 6 7 8 9 10 6 C 0.000000 7 H 4.000088 0.000000 8 H 3.864747 2.413507 0.000000 9 H 2.069862 4.352991 3.068285 0.000000 10 H 1.074943 4.129516 4.368983 3.040152 0.000000 11 H 1.073329 4.277150 4.352991 2.413507 1.824394 12 H 3.506456 1.824394 3.040152 4.368983 3.208794 13 H 4.339033 4.185057 2.429827 3.594636 4.568825 14 H 3.859444 3.714926 3.036443 4.018823 3.679773 15 H 2.655795 4.843793 4.018823 3.036443 2.508462 16 H 3.299606 5.224633 3.594636 2.429827 3.679058 11 12 13 14 15 11 H 0.000000 12 H 4.129516 0.000000 13 H 5.224633 3.679058 0.000000 14 H 4.843793 2.508462 1.743409 0.000000 15 H 3.714926 3.679773 2.864562 2.258900 0.000000 16 H 4.185057 4.568825 2.287059 2.864562 1.743409 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): 4.8097719 2.8512612 2.0519949 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5790976057 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.678995741 A.U. after 10 cycles Convg = 0.2728D-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= 1.90D+01 1.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-05 9.20D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-07 6.92D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-10 4.22D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-12 2.37D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-15 1.24D-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 -0.000518803 -0.000918397 0.003177444 2 6 0.000102187 0.000600542 -0.000151726 3 6 0.000432401 0.000337624 -0.000048039 4 6 0.000432401 0.000337624 0.000048039 5 6 0.000102187 0.000600543 0.000151726 6 6 -0.000518803 -0.000918397 -0.003177444 7 1 -0.000053944 -0.000059804 0.000270377 8 1 0.000179994 0.000069427 -0.000280340 9 1 0.000179994 0.000069427 0.000280340 10 1 -0.000239097 -0.000102093 -0.000557484 11 1 -0.000053944 -0.000059804 -0.000270377 12 1 -0.000239097 -0.000102093 0.000557484 13 1 0.000051406 0.000009305 0.000000895 14 1 0.000045856 0.000063394 0.000005239 15 1 0.000045856 0.000063394 -0.000005239 16 1 0.000051407 0.000009306 -0.000000895 ------------------------------------------------------------------- Cartesian Forces: Max 0.003177444 RMS 0.000721364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29075 NET REACTION COORDINATE UP TO THIS POINT = 8.13832 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677474 0.929958 1.760106 2 6 0 -0.381034 0.235050 1.404342 3 6 0 -0.323493 -1.144556 0.792670 4 6 0 -0.323493 -1.144556 -0.792670 5 6 0 -0.381034 0.235050 -1.404342 6 6 0 0.677474 0.929958 -1.760106 7 1 0 0.596019 1.921767 2.162246 8 1 0 -1.360596 0.668208 1.509601 9 1 0 -1.360596 0.668208 -1.509601 10 1 0 1.673645 0.540583 -1.652495 11 1 0 0.596019 1.921767 -2.162246 12 1 0 1.673645 0.540583 1.652495 13 1 0 -1.164129 -1.731357 1.143720 14 1 0 0.577182 -1.642728 1.129981 15 1 0 0.577182 -1.642728 -1.129981 16 1 0 -1.164129 -1.731357 -1.143720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315258 0.000000 3 C 2.498294 1.510220 0.000000 4 C 3.438344 2.594896 1.585340 0.000000 5 C 3.408381 2.808684 2.594896 1.510220 0.000000 6 C 3.520211 3.408381 3.438344 2.498294 1.315258 7 H 1.073330 2.091427 3.481893 4.356532 4.064505 8 H 2.070022 1.076219 2.208096 3.108400 3.104550 9 H 3.861764 3.104550 3.108400 2.208096 1.076219 10 H 3.576285 3.695850 3.578699 2.750919 2.092041 11 H 4.046624 4.064505 4.356532 3.481893 2.091427 12 H 1.074966 2.092041 2.750919 3.578699 3.695850 13 H 3.294545 2.132585 1.083624 2.191030 3.312494 14 H 2.650628 2.125912 1.083129 2.180820 3.296516 15 H 3.870578 3.296516 2.180820 1.083129 2.125912 16 H 4.348138 3.312494 2.191030 1.083624 2.132585 6 7 8 9 10 6 C 0.000000 7 H 4.046624 0.000000 8 H 3.861764 2.413648 0.000000 9 H 2.070022 4.345367 3.019203 0.000000 10 H 1.074966 4.197761 4.384263 3.040284 0.000000 11 H 1.073330 4.324493 4.345367 2.413648 1.824498 12 H 3.576285 1.824498 3.040284 4.384263 3.304990 13 H 4.348138 4.181009 2.435237 3.582824 4.586229 14 H 3.870578 3.711004 3.039658 4.007843 3.702871 15 H 2.650628 4.852292 4.007843 3.039658 2.498419 16 H 3.294545 5.231907 3.582824 2.435237 3.670630 11 12 13 14 15 11 H 0.000000 12 H 4.197761 0.000000 13 H 5.231907 3.670630 0.000000 14 H 4.852292 2.498419 1.743619 0.000000 15 H 3.711004 3.702871 2.865264 2.259962 0.000000 16 H 4.181009 4.586229 2.287441 2.865264 1.743619 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): 4.8387362 2.8138340 2.0392189 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3605318183 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.679477391 A.U. after 10 cycles Convg = 0.2821D-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= 1.89D+01 1.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-05 9.39D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-07 6.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-10 4.07D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-12 2.34D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-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 -0.000529200 -0.000881084 0.002913576 2 6 0.000147949 0.000586551 -0.000157184 3 6 0.000403460 0.000311551 -0.000045228 4 6 0.000403460 0.000311551 0.000045227 5 6 0.000147949 0.000586551 0.000157184 6 6 -0.000529200 -0.000881084 -0.002913576 7 1 -0.000050984 -0.000055050 0.000246364 8 1 0.000200106 0.000061000 -0.000261827 9 1 0.000200106 0.000061000 0.000261827 10 1 -0.000257917 -0.000090675 -0.000515642 11 1 -0.000050984 -0.000055050 -0.000246365 12 1 -0.000257917 -0.000090675 0.000515642 13 1 0.000045683 0.000011165 0.000000689 14 1 0.000040903 0.000056541 0.000005987 15 1 0.000040903 0.000056541 -0.000005987 16 1 0.000045683 0.000011165 -0.000000689 ------------------------------------------------------------------- Cartesian Forces: Max 0.002913576 RMS 0.000668462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29076 NET REACTION COORDINATE UP TO THIS POINT = 8.42907 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674108 0.924404 1.784275 2 6 0 -0.380950 0.238201 1.402248 3 6 0 -0.320215 -1.141975 0.792290 4 6 0 -0.320215 -1.141975 -0.792290 5 6 0 -0.380950 0.238201 -1.402248 6 6 0 0.674108 0.924404 -1.784275 7 1 0 0.590671 1.916354 2.185665 8 1 0 -1.359466 0.678628 1.484867 9 1 0 -1.359466 0.678628 -1.484867 10 1 0 1.669447 0.527073 -1.700667 11 1 0 0.590671 1.916354 -2.185665 12 1 0 1.669447 0.527073 1.700667 13 1 0 -1.159919 -1.729966 1.143896 14 1 0 0.581418 -1.637720 1.130588 15 1 0 0.581418 -1.637720 -1.130588 16 1 0 -1.159919 -1.729966 -1.143896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315282 0.000000 3 C 2.498526 1.510173 0.000000 4 C 3.449245 2.593178 1.584580 0.000000 5 C 3.426070 2.804497 2.593178 1.510173 0.000000 6 C 3.568551 3.426070 3.449245 2.498526 1.315282 7 H 1.073331 2.091407 3.482037 4.364780 4.078402 8 H 2.070139 1.076242 2.207782 3.095171 3.080082 9 H 3.857865 3.080082 3.095171 2.207782 1.076242 10 H 3.646011 3.730370 3.599904 2.751295 2.092039 11 H 4.092842 4.078402 4.364780 3.482037 2.091407 12 H 1.074971 2.092039 2.751295 3.599904 3.730370 13 H 3.289289 2.132421 1.083727 2.190811 3.311091 14 H 2.645823 2.125801 1.083120 2.180863 3.295525 15 H 3.881945 3.295525 2.180863 1.083120 2.125801 16 H 4.357009 3.311091 2.190811 1.083727 2.132421 6 7 8 9 10 6 C 0.000000 7 H 4.092842 0.000000 8 H 3.857865 2.413735 0.000000 9 H 2.070139 4.336796 2.969733 0.000000 10 H 1.074971 4.265845 4.398285 3.040371 0.000000 11 H 1.073331 4.371330 4.336796 2.413735 1.824577 12 H 3.646011 1.824577 3.040371 4.398285 3.401334 13 H 4.357009 4.176781 2.440780 3.570930 4.603377 14 H 3.881945 3.707386 3.042698 3.996636 3.726411 15 H 2.645823 4.860972 3.996636 3.042698 2.489001 16 H 3.289289 5.238911 3.570930 2.440780 3.661903 11 12 13 14 15 11 H 0.000000 12 H 4.265845 0.000000 13 H 5.238911 3.661903 0.000000 14 H 4.860972 2.489001 1.743830 0.000000 15 H 3.707386 3.726411 2.866015 2.261175 0.000000 16 H 4.176781 4.603377 2.287792 2.866015 1.743830 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): 4.8693658 2.7773248 2.0265176 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1526243432 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.679923508 A.U. after 10 cycles Convg = 0.2874D-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= 1.89D+01 1.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-01 1.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-05 9.58D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-07 6.86D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-10 3.91D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-12 2.32D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-15 1.17D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000535186 -0.000841183 0.002674169 2 6 0.000189628 0.000564710 -0.000134594 3 6 0.000374085 0.000291934 -0.000041911 4 6 0.000374085 0.000291934 0.000041911 5 6 0.000189628 0.000564710 0.000134594 6 6 -0.000535186 -0.000841183 -0.002674169 7 1 -0.000048618 -0.000051513 0.000227135 8 1 0.000212073 0.000052674 -0.000236622 9 1 0.000212073 0.000052674 0.000236622 10 1 -0.000268466 -0.000079591 -0.000471325 11 1 -0.000048618 -0.000051513 -0.000227135 12 1 -0.000268466 -0.000079591 0.000471325 13 1 0.000040292 0.000012939 0.000000213 14 1 0.000036193 0.000050030 0.000006147 15 1 0.000036193 0.000050030 -0.000006147 16 1 0.000040292 0.000012939 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.002674169 RMS 0.000619530 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29076 NET REACTION COORDINATE UP TO THIS POINT = 8.71983 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670451 0.918766 1.808407 2 6 0 -0.380534 0.241384 1.400238 3 6 0 -0.316929 -1.139336 0.791912 4 6 0 -0.316929 -1.139336 -0.791912 5 6 0 -0.380534 0.241384 -1.400238 6 6 0 0.670451 0.918766 -1.808407 7 1 0 0.585142 1.910817 2.209155 8 1 0 -1.357361 0.689147 1.460517 9 1 0 -1.357361 0.689147 -1.460517 10 1 0 1.664268 0.513428 -1.748633 11 1 0 0.585142 1.910817 -2.209155 12 1 0 1.664268 0.513428 1.748633 13 1 0 -1.155892 -1.728274 1.144025 14 1 0 0.585481 -1.632944 1.131231 15 1 0 0.585481 -1.632944 -1.131231 16 1 0 -1.155892 -1.728274 -1.144025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315302 0.000000 3 C 2.498792 1.510129 0.000000 4 C 3.460110 2.591516 1.583825 0.000000 5 C 3.443664 2.800475 2.591516 1.510129 0.000000 6 C 3.616814 3.443664 3.460110 2.498792 1.315302 7 H 1.073332 2.091384 3.482203 4.373051 4.092341 8 H 2.070211 1.076250 2.207459 3.082091 3.055912 9 H 3.853649 3.055912 3.082091 2.207459 1.076250 10 H 3.715442 3.764387 3.620931 2.751742 2.092033 11 H 4.139112 4.092341 4.373051 3.482203 2.091384 12 H 1.074962 2.092033 2.751742 3.620931 3.764387 13 H 3.283862 2.132223 1.083831 2.190562 3.309683 14 H 2.641403 2.125713 1.083112 2.180935 3.294636 15 H 3.893574 3.294636 2.180935 1.083112 2.125713 16 H 4.365685 3.309683 2.190562 1.083831 2.132223 6 7 8 9 10 6 C 0.000000 7 H 4.139112 0.000000 8 H 3.853649 2.413763 0.000000 9 H 2.070211 4.328081 2.921034 0.000000 10 H 1.074962 4.333740 4.411322 3.040415 0.000000 11 H 1.073332 4.418310 4.328081 2.413763 1.824634 12 H 3.715442 1.824634 3.040415 4.411322 3.497267 13 H 4.365685 4.172371 2.446360 3.559235 4.620173 14 H 3.893574 3.704074 3.045516 3.985461 3.750242 15 H 2.641403 4.869951 3.985461 3.045516 2.480298 16 H 3.283862 5.245760 3.559235 2.446360 3.652955 11 12 13 14 15 11 H 0.000000 12 H 4.333740 0.000000 13 H 5.245760 3.652955 0.000000 14 H 4.869951 2.480298 1.744028 0.000000 15 H 3.704074 3.750242 2.866751 2.262463 0.000000 16 H 4.172371 4.620173 2.288051 2.866751 1.744028 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): 4.9018319 2.7413448 2.0136974 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9502485913 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 12346391 trying DSYEV. SCF Done: E(RHF) = -231.680335274 A.U. after 10 cycles Convg = 0.2876D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D+01 1.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-01 1.41D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-05 9.74D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-07 6.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.37D-10 3.76D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-12 2.30D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-15 1.13D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000536148 -0.000799074 0.002451246 2 6 0.000225579 0.000536711 -0.000091975 3 6 0.000344947 0.000277030 -0.000038010 4 6 0.000344947 0.000277030 0.000038010 5 6 0.000225579 0.000536711 0.000091975 6 6 -0.000536148 -0.000799074 -0.002451246 7 1 -0.000046785 -0.000048741 0.000211053 8 1 0.000216281 0.000044986 -0.000207122 9 1 0.000216281 0.000044986 0.000207122 10 1 -0.000271065 -0.000069364 -0.000425438 11 1 -0.000046785 -0.000048741 -0.000211053 12 1 -0.000271065 -0.000069364 0.000425438 13 1 0.000035359 0.000014464 -0.000000414 14 1 0.000031832 0.000043987 0.000005824 15 1 0.000031832 0.000043987 -0.000005824 16 1 0.000035359 0.000014464 0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.002451246 RMS 0.000573138 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29076 NET REACTION COORDINATE UP TO THIS POINT = 9.01059 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666521 0.913039 1.832568 2 6 0 -0.379804 0.244569 1.398492 3 6 0 -0.313643 -1.136595 0.791543 4 6 0 -0.313643 -1.136595 -0.791543 5 6 0 -0.379804 0.244569 -1.398492 6 6 0 0.666521 0.913039 -1.832568 7 1 0 0.579433 1.905073 2.232980 8 1 0 -1.354346 0.699635 1.437041 9 1 0 -1.354346 0.699635 -1.437041 10 1 0 1.658169 0.499747 -1.796148 11 1 0 0.579433 1.905073 -2.232980 12 1 0 1.658169 0.499747 1.796148 13 1 0 -1.152036 -1.726281 1.144084 14 1 0 0.589373 -1.628378 1.131876 15 1 0 0.589373 -1.628378 -1.131876 16 1 0 -1.152036 -1.726281 -1.144084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315321 0.000000 3 C 2.499091 1.510093 0.000000 4 C 3.470977 2.590028 1.583086 0.000000 5 C 3.461415 2.796984 2.590028 1.510093 0.000000 6 C 3.665136 3.461415 3.470977 2.499091 1.315321 7 H 1.073334 2.091358 3.482395 4.381446 4.106702 8 H 2.070239 1.076245 2.207141 3.069428 3.032666 9 H 3.849648 3.032666 3.069428 2.207141 1.076245 10 H 3.784410 3.797917 3.641676 2.752252 2.092028 11 H 4.185738 4.106702 4.381446 3.482395 2.091358 12 H 1.074943 2.092028 2.752252 3.641676 3.797917 13 H 3.278288 2.131975 1.083936 2.190270 3.308366 14 H 2.637370 2.125634 1.083104 2.181016 3.293934 15 H 3.905469 3.293934 2.181016 1.083104 2.125634 16 H 4.374199 3.308366 2.190270 1.083936 2.131975 6 7 8 9 10 6 C 0.000000 7 H 4.185738 0.000000 8 H 3.849648 2.413733 0.000000 9 H 2.070239 4.319913 2.874082 0.000000 10 H 1.074943 4.401419 4.423654 3.040422 0.000000 11 H 1.073334 4.465961 4.319913 2.413733 1.824674 12 H 3.784410 1.824674 3.040422 4.423654 3.592296 13 H 4.374199 4.167783 2.451902 3.547986 4.636531 14 H 3.905469 3.701055 3.048084 3.974547 3.774198 15 H 2.637370 4.879307 3.974547 3.048084 2.472347 16 H 3.278288 5.252550 3.547986 2.451902 3.643850 11 12 13 14 15 11 H 0.000000 12 H 4.401419 0.000000 13 H 5.252550 3.643850 0.000000 14 H 4.879307 2.472347 1.744201 0.000000 15 H 3.701055 3.774198 2.867418 2.263753 0.000000 16 H 4.167783 4.636531 2.288169 2.867418 1.744201 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): 4.9362834 2.7055875 2.0006101 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7490376019 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680713487 A.U. after 10 cycles Convg = 0.2834D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 1.89D+00. 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 1.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-05 9.89D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 6.60D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.24D-10 3.59D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-12 2.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-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 -0.000531711 -0.000755115 0.002239084 2 6 0.000254505 0.000504361 -0.000037444 3 6 0.000316592 0.000265131 -0.000033602 4 6 0.000316592 0.000265131 0.000033602 5 6 0.000254505 0.000504361 0.000037444 6 6 -0.000531711 -0.000755115 -0.002239084 7 1 -0.000045340 -0.000046447 0.000196736 8 1 0.000213710 0.000038238 -0.000175714 9 1 0.000213711 0.000038238 0.000175714 10 1 -0.000266596 -0.000060289 -0.000379122 11 1 -0.000045340 -0.000046447 -0.000196736 12 1 -0.000266596 -0.000060289 0.000379122 13 1 0.000030956 0.000015624 -0.000001091 14 1 0.000027883 0.000038497 0.000005143 15 1 0.000027883 0.000038497 -0.000005143 16 1 0.000030956 0.000015624 0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.002239084 RMS 0.000528421 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29076 NET REACTION COORDINATE UP TO THIS POINT = 9.30135 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662341 0.907215 1.856802 2 6 0 -0.378783 0.247737 1.397157 3 6 0 -0.310354 -1.133717 0.791186 4 6 0 -0.310354 -1.133717 -0.791186 5 6 0 -0.378783 0.247737 -1.397157 6 6 0 0.662341 0.907215 -1.856802 7 1 0 0.573547 1.899053 2.257329 8 1 0 -1.350518 0.709999 1.414819 9 1 0 -1.350518 0.709999 -1.414819 10 1 0 1.651237 0.486097 -1.843003 11 1 0 0.573547 1.899053 -2.257329 12 1 0 1.651237 0.486097 1.843003 13 1 0 -1.148324 -1.724002 1.144054 14 1 0 0.593110 -1.623988 1.132492 15 1 0 0.593110 -1.623988 -1.132492 16 1 0 -1.148324 -1.724002 -1.144054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315342 0.000000 3 C 2.499415 1.510065 0.000000 4 C 3.481864 2.588811 1.582372 0.000000 5 C 3.479526 2.794314 2.588811 1.510065 0.000000 6 C 3.713604 3.479526 3.481864 2.499415 1.315342 7 H 1.073336 2.091333 3.482607 4.390037 4.121777 8 H 2.070229 1.076229 2.206840 3.057398 3.010841 9 H 3.846297 3.010841 3.057398 2.206840 1.076229 10 H 3.852767 3.830983 3.662047 2.752808 2.092026 11 H 4.232930 4.121777 4.390037 3.482607 2.091333 12 H 1.074916 2.092026 2.752808 3.662047 3.830983 13 H 3.272587 2.131668 1.084042 2.189928 3.307220 14 H 2.633706 2.125553 1.083099 2.181089 3.293486 15 H 3.917609 3.293486 2.181089 1.083099 2.125553 16 H 4.382574 3.307220 2.189928 1.084042 2.131668 6 7 8 9 10 6 C 0.000000 7 H 4.232930 0.000000 8 H 3.846297 2.413649 0.000000 9 H 2.070229 4.312835 2.829637 0.000000 10 H 1.074916 4.468846 4.435546 3.040396 0.000000 11 H 1.073336 4.514658 4.312835 2.413649 1.824699 12 H 3.852767 1.824699 3.040396 4.435546 3.686006 13 H 4.382574 4.163022 2.457347 3.537382 4.652374 14 H 3.917609 3.698305 3.050392 3.964085 3.798112 15 H 2.633706 4.889078 3.964085 3.050392 2.465140 16 H 3.272587 5.259352 3.537382 2.457347 3.634640 11 12 13 14 15 11 H 0.000000 12 H 4.468846 0.000000 13 H 5.259352 3.634640 0.000000 14 H 4.889078 2.465140 1.744342 0.000000 15 H 3.698305 3.798112 2.867971 2.264984 0.000000 16 H 4.163022 4.652374 2.288108 2.867971 1.744342 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): 4.9728360 2.6698426 1.9871593 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5456072651 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681058870 A.U. after 10 cycles Convg = 0.2757D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D+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= 4.93D-01 1.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.61D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-05 1.00D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-07 6.53D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-10 3.44D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-12 2.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-15 1.04D-08. Inverted reduced A of dimension 311 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 -0.000521850 -0.000709679 0.002033988 2 6 0.000275699 0.000469475 0.000021290 3 6 0.000289396 0.000254630 -0.000028864 4 6 0.000289396 0.000254630 0.000028864 5 6 0.000275698 0.000469475 -0.000021290 6 6 -0.000521850 -0.000709679 -0.002033988 7 1 -0.000044096 -0.000044452 0.000183091 8 1 0.000205788 0.000032523 -0.000144562 9 1 0.000205788 0.000032523 0.000144562 10 1 -0.000256405 -0.000052451 -0.000333594 11 1 -0.000044096 -0.000044452 -0.000183091 12 1 -0.000256405 -0.000052451 0.000333594 13 1 0.000027096 0.000016356 -0.000001735 14 1 0.000024372 0.000033598 0.000004244 15 1 0.000024372 0.000033598 -0.000004244 16 1 0.000027096 0.000016356 0.000001735 ------------------------------------------------------------------- Cartesian Forces: Max 0.002033988 RMS 0.000484924 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29075 NET REACTION COORDINATE UP TO THIS POINT = 9.59211 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657935 0.901284 1.881126 2 6 0 -0.377503 0.250872 1.396335 3 6 0 -0.307060 -1.130673 0.790846 4 6 0 -0.307060 -1.130673 -0.790846 5 6 0 -0.377503 0.250872 -1.396335 6 6 0 0.657935 0.901284 -1.881126 7 1 0 0.567486 1.892709 2.282309 8 1 0 -1.345983 0.720182 1.394106 9 1 0 -1.345983 0.720182 -1.394106 10 1 0 1.643565 0.472509 -1.889034 11 1 0 0.567486 1.892709 -2.282309 12 1 0 1.643565 0.472509 1.889034 13 1 0 -1.144727 -1.721457 1.143924 14 1 0 0.596714 -1.619733 1.133053 15 1 0 0.596714 -1.619733 -1.133053 16 1 0 -1.144727 -1.721457 -1.143924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315366 0.000000 3 C 2.499754 1.510048 0.000000 4 C 3.492778 2.587931 1.581692 0.000000 5 C 3.498130 2.792669 2.587931 1.510048 0.000000 6 C 3.762252 3.498130 3.492778 2.499754 1.315366 7 H 1.073338 2.091311 3.482834 4.398858 4.137759 8 H 2.070187 1.076203 2.206569 3.046152 2.990780 9 H 3.843908 2.990780 3.046152 2.206569 1.076203 10 H 3.920386 3.863611 3.681968 2.753389 2.092030 11 H 4.280806 4.137759 4.398858 3.482834 2.091311 12 H 1.074885 2.092030 2.753389 3.681968 3.863611 13 H 3.266776 2.131296 1.084147 2.189531 3.306301 14 H 2.630378 2.125460 1.083095 2.181141 3.293336 15 H 3.929955 3.293336 2.181141 1.083095 2.125460 16 H 4.390818 3.306301 2.189531 1.084147 2.131296 6 7 8 9 10 6 C 0.000000 7 H 4.280806 0.000000 8 H 3.843908 2.413522 0.000000 9 H 2.070187 4.307227 2.788211 0.000000 10 H 1.074885 4.535970 4.447218 3.040345 0.000000 11 H 1.073338 4.564618 4.307227 2.413522 1.824714 12 H 3.920386 1.824714 3.040345 4.447218 3.778068 13 H 4.390818 4.158099 2.462660 3.527563 4.667643 14 H 3.929955 3.695794 3.052446 3.954214 3.821830 15 H 2.630378 4.899266 3.954214 3.052446 2.458634 16 H 3.266776 5.266208 3.527563 2.462660 3.625362 11 12 13 14 15 11 H 0.000000 12 H 4.535970 0.000000 13 H 5.266208 3.625362 0.000000 14 H 4.899266 2.458634 1.744444 0.000000 15 H 3.695794 3.821830 2.868378 2.266106 0.000000 16 H 4.158099 4.667643 2.287848 2.868378 1.744444 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): 5.0115676 2.6340008 1.9733011 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3376923857 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681372237 A.U. after 10 cycles Convg = 0.2659D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D+01 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= 4.88D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-05 1.01D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-07 7.25D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-10 3.46D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 2.22D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-15 9.84D-09. Inverted reduced A of dimension 311 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 -0.000506921 -0.000663195 0.001833954 2 6 0.000289162 0.000433758 0.000077567 3 6 0.000263549 0.000244120 -0.000024023 4 6 0.000263549 0.000244120 0.000024023 5 6 0.000289162 0.000433758 -0.000077567 6 6 -0.000506921 -0.000663195 -0.001833954 7 1 -0.000042862 -0.000042621 0.000169347 8 1 0.000194213 0.000027753 -0.000115404 9 1 0.000194213 0.000027753 0.000115404 10 1 -0.000242166 -0.000045740 -0.000289960 11 1 -0.000042862 -0.000042621 -0.000169348 12 1 -0.000242166 -0.000045740 0.000289960 13 1 0.000023744 0.000016648 -0.000002283 14 1 0.000021281 0.000029276 0.000003263 15 1 0.000021281 0.000029276 -0.000003263 16 1 0.000023744 0.000016648 0.000002283 ------------------------------------------------------------------- Cartesian Forces: Max 0.001833954 RMS 0.000442470 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29075 NET REACTION COORDINATE UP TO THIS POINT = 9.88286 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653323 0.895235 1.905535 2 6 0 -0.375996 0.253970 1.396079 3 6 0 -0.303754 -1.127446 0.790526 4 6 0 -0.303754 -1.127446 -0.790526 5 6 0 -0.375996 0.253970 -1.396079 6 6 0 0.653323 0.895235 -1.905535 7 1 0 0.561252 1.886014 2.307952 8 1 0 -1.340847 0.730164 1.375027 9 1 0 -1.340847 0.730164 -1.375027 10 1 0 1.635250 0.458989 -1.934133 11 1 0 0.561252 1.886014 -2.307952 12 1 0 1.635250 0.458989 1.934133 13 1 0 -1.141211 -1.718669 1.143689 14 1 0 0.600215 -1.615573 1.133545 15 1 0 0.600215 -1.615573 -1.133545 16 1 0 -1.141211 -1.718669 -1.143689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315395 0.000000 3 C 2.500096 1.510041 0.000000 4 C 3.503709 2.587426 1.581053 0.000000 5 C 3.517297 2.792159 2.587426 1.510041 0.000000 6 C 3.811070 3.517297 3.503709 2.500096 1.315395 7 H 1.073340 2.091295 3.483067 4.407918 4.154738 8 H 2.070121 1.076170 2.206336 3.035770 2.972663 9 H 3.842661 2.972663 3.035770 2.206336 1.076170 10 H 3.987172 3.895826 3.701389 2.753969 2.092044 11 H 4.329387 4.154738 4.407918 3.483067 2.091295 12 H 1.074853 2.092044 2.753969 3.701389 3.895826 13 H 3.260867 2.130859 1.084252 2.189079 3.305644 14 H 2.627346 2.125348 1.083093 2.181164 3.293506 15 H 3.942459 3.293506 2.181164 1.083093 2.125348 16 H 4.398933 3.305644 2.189079 1.084252 2.130859 6 7 8 9 10 6 C 0.000000 7 H 4.329387 0.000000 8 H 3.842661 2.413362 0.000000 9 H 2.070121 4.303289 2.750054 0.000000 10 H 1.074853 4.602734 4.458837 3.040278 0.000000 11 H 1.073340 4.615903 4.303289 2.413362 1.824722 12 H 3.987172 1.824722 3.040278 4.458837 3.868267 13 H 4.398933 4.153026 2.467825 3.518604 4.682299 14 H 3.942459 3.693489 3.054263 3.945014 3.845225 15 H 2.627346 4.909840 3.945014 3.054263 2.452763 16 H 3.260867 5.273134 3.518604 2.467825 3.616038 11 12 13 14 15 11 H 0.000000 12 H 4.602734 0.000000 13 H 5.273134 3.616038 0.000000 14 H 4.909840 2.452763 1.744504 0.000000 15 H 3.693489 3.845225 2.868621 2.267090 0.000000 16 H 4.153026 4.682299 2.287378 2.868621 1.744504 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): 5.0525197 2.5980464 1.9590399 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1241705340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681654549 A.U. after 10 cycles Convg = 0.2548D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D+01 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= 4.83D-01 1.38D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-07 7.11D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-10 3.48D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-15 9.98D-09. Inverted reduced A of dimension 311 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 -0.000487609 -0.000616158 0.001638260 2 6 0.000295577 0.000398669 0.000126426 3 6 0.000239057 0.000232499 -0.000019305 4 6 0.000239057 0.000232499 0.000019304 5 6 0.000295577 0.000398669 -0.000126426 6 6 -0.000487609 -0.000616158 -0.001638260 7 1 -0.000041471 -0.000040832 0.000155068 8 1 0.000180723 0.000023717 -0.000089396 9 1 0.000180723 0.000023717 0.000089396 10 1 -0.000225668 -0.000039898 -0.000249052 11 1 -0.000041471 -0.000040832 -0.000155068 12 1 -0.000225668 -0.000039898 0.000249052 13 1 0.000020828 0.000016529 -0.000002699 14 1 0.000018563 0.000025475 0.000002310 15 1 0.000018563 0.000025475 -0.000002310 16 1 0.000020828 0.000016529 0.000002699 ------------------------------------------------------------------- Cartesian Forces: Max 0.001638260 RMS 0.000401044 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29075 NET REACTION COORDINATE UP TO THIS POINT = 10.17361 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648525 0.889060 1.930007 2 6 0 -0.374294 0.257032 1.396399 3 6 0 -0.300427 -1.124029 0.790228 4 6 0 -0.300427 -1.124029 -0.790228 5 6 0 -0.374294 0.257032 -1.396399 6 6 0 0.648525 0.889060 -1.930007 7 1 0 0.554851 1.878959 2.334222 8 1 0 -1.335199 0.739955 1.357584 9 1 0 -1.335199 0.739955 -1.357584 10 1 0 1.626372 0.445518 -1.978252 11 1 0 0.554851 1.878959 -2.334222 12 1 0 1.626372 0.445518 1.978252 13 1 0 -1.137745 -1.715665 1.143351 14 1 0 0.603640 -1.611472 1.133960 15 1 0 0.603640 -1.611472 -1.133960 16 1 0 -1.137745 -1.715665 -1.143351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315430 0.000000 3 C 2.500426 1.510043 0.000000 4 C 3.514643 2.587300 1.580456 0.000000 5 C 3.537031 2.792797 2.587300 1.510043 0.000000 6 C 3.860013 3.537031 3.514643 2.500426 1.315430 7 H 1.073342 2.091284 3.483296 4.417196 4.172707 8 H 2.070039 1.076132 2.206147 3.026266 2.956514 9 H 3.842610 2.956514 3.026266 2.206147 1.076132 10 H 4.053073 3.927653 3.720284 2.754529 2.092067 11 H 4.378621 4.172707 4.417196 3.483296 2.091284 12 H 1.074822 2.092067 2.754529 3.720284 3.927653 13 H 3.254870 2.130358 1.084357 2.188576 3.305257 14 H 2.624570 2.125215 1.083092 2.181155 3.293991 15 H 3.955069 3.293991 2.181155 1.083092 2.125215 16 H 4.406913 3.305257 2.188576 1.084357 2.130358 6 7 8 9 10 6 C 0.000000 7 H 4.378621 0.000000 8 H 3.842610 2.413180 0.000000 9 H 2.070039 4.301053 2.715168 0.000000 10 H 1.074822 4.669084 4.470504 3.040202 0.000000 11 H 1.073342 4.668444 4.301053 2.413180 1.824726 12 H 4.053073 1.824726 3.040202 4.470504 3.956504 13 H 4.406913 4.147815 2.472843 3.510518 4.696324 14 H 3.955069 3.691357 3.055866 3.936509 3.868211 15 H 2.624570 4.920749 3.936509 3.055866 2.447452 16 H 3.254870 5.280125 3.510518 2.472843 3.606676 11 12 13 14 15 11 H 0.000000 12 H 4.669084 0.000000 13 H 5.280125 3.606676 0.000000 14 H 4.920749 2.447452 1.744524 0.000000 15 H 3.691357 3.868211 2.868697 2.267920 0.000000 16 H 4.147815 4.696324 2.286703 2.868697 1.744524 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0957057 2.5620387 1.9444179 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9049454774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681906894 A.U. after 10 cycles Convg = 0.2433D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D+01 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= 4.77D-01 1.37D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-05 1.03D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-07 7.03D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-10 3.49D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-15 9.86D-09. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000464786 -0.000569083 0.001447014 2 6 0.000296103 0.000365281 0.000164997 3 6 0.000215790 0.000219053 -0.000014893 4 6 0.000215790 0.000219053 0.000014892 5 6 0.000296103 0.000365281 -0.000164997 6 6 -0.000464786 -0.000569083 -0.001447014 7 1 -0.000039815 -0.000038961 0.000140122 8 1 0.000166841 0.000020143 -0.000067060 9 1 0.000166841 0.000020143 0.000067060 10 1 -0.000208545 -0.000034598 -0.000211328 11 1 -0.000039815 -0.000038961 -0.000140122 12 1 -0.000208545 -0.000034598 0.000211328 13 1 0.000018263 0.000016052 -0.000002968 14 1 0.000016149 0.000022113 0.000001466 15 1 0.000016149 0.000022113 -0.000001466 16 1 0.000018263 0.000016052 0.000002968 ------------------------------------------------------------------- Cartesian Forces: Max 0.001447014 RMS 0.000360729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29076 NET REACTION COORDINATE UP TO THIS POINT = 10.46437 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643552 0.882753 1.954509 2 6 0 -0.372421 0.260066 1.397263 3 6 0 -0.297073 -1.120424 0.789951 4 6 0 -0.297073 -1.120424 -0.789951 5 6 0 -0.372421 0.260066 -1.397263 6 6 0 0.643552 0.882753 -1.954509 7 1 0 0.548285 1.871553 2.361040 8 1 0 -1.329109 0.749588 1.341682 9 1 0 -1.329109 0.749588 -1.341682 10 1 0 1.616991 0.432062 -2.021398 11 1 0 0.548285 1.871553 -2.361040 12 1 0 1.616991 0.432062 2.021398 13 1 0 -1.134306 -1.712465 1.142917 14 1 0 0.607013 -1.607402 1.134299 15 1 0 0.607013 -1.607402 -1.134299 16 1 0 -1.134306 -1.712465 -1.142917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315471 0.000000 3 C 2.500737 1.510052 0.000000 4 C 3.525558 2.587535 1.579903 0.000000 5 C 3.557291 2.794526 2.587535 1.510052 0.000000 6 C 3.909019 3.557291 3.525558 2.500737 1.315471 7 H 1.073345 2.091281 3.483515 4.426658 4.191590 8 H 2.069948 1.076092 2.206003 3.017599 2.942228 9 H 3.843696 2.942228 3.017599 2.206003 1.076092 10 H 4.118075 3.959114 3.738654 2.755052 2.092101 11 H 4.428404 4.191590 4.426658 3.483515 2.091281 12 H 1.074793 2.092101 2.755052 3.738654 3.959114 13 H 3.248787 2.129799 1.084462 2.188025 3.305127 14 H 2.622013 2.125060 1.083094 2.181114 3.294774 15 H 3.967738 3.294774 2.181114 1.083094 2.125060 16 H 4.414747 3.305127 2.188025 1.084462 2.129799 6 7 8 9 10 6 C 0.000000 7 H 4.428404 0.000000 8 H 3.843696 2.412986 0.000000 9 H 2.069948 4.300414 2.683364 0.000000 10 H 1.074793 4.734979 4.482258 3.040122 0.000000 11 H 1.073345 4.722080 4.300414 2.412986 1.824727 12 H 4.118075 1.824727 3.040122 4.482258 4.042796 13 H 4.414747 4.142478 2.477734 3.503268 4.709726 14 H 3.967738 3.689373 3.057283 3.928671 3.890744 15 H 2.622013 4.931934 3.928671 3.057283 2.442624 16 H 3.248787 5.287156 3.503268 2.477734 3.597271 11 12 13 14 15 11 H 0.000000 12 H 4.734979 0.000000 13 H 5.287156 3.597271 0.000000 14 H 4.931934 2.442624 1.744506 0.000000 15 H 3.689373 3.890744 2.868613 2.268598 0.000000 16 H 4.142478 4.709726 2.285834 2.868613 1.744506 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): 5.1411233 2.5260855 1.9295014 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6807002983 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 12346391 trying DSYEV. SCF Done: E(RHF) = -231.682130437 A.U. after 10 cycles Convg = 0.2324D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D+01 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= 4.71D-01 1.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.95D-05 1.03D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 6.97D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-10 3.49D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-12 2.12D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-15 1.00D-08. Inverted reduced A of dimension 311 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 -0.000439341 -0.000522420 0.001260746 2 6 0.000292078 0.000334212 0.000192461 3 6 0.000193539 0.000203473 -0.000010908 4 6 0.000193539 0.000203473 0.000010908 5 6 0.000292078 0.000334212 -0.000192461 6 6 -0.000439341 -0.000522420 -0.001260746 7 1 -0.000037845 -0.000036891 0.000124611 8 1 0.000153670 0.000016773 -0.000048367 9 1 0.000153670 0.000016773 0.000048367 10 1 -0.000192034 -0.000029524 -0.000176872 11 1 -0.000037845 -0.000036891 -0.000124611 12 1 -0.000192034 -0.000029524 0.000176872 13 1 0.000015964 0.000015279 -0.000003096 14 1 0.000013969 0.000019098 0.000000769 15 1 0.000013969 0.000019098 -0.000000769 16 1 0.000015964 0.000015279 0.000003096 ------------------------------------------------------------------- Cartesian Forces: Max 0.001260746 RMS 0.000321656 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29076 NET REACTION COORDINATE UP TO THIS POINT = 10.75513 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.638413 0.876309 1.979009 2 6 0 -0.370393 0.263084 1.398620 3 6 0 -0.293683 -1.116639 0.789696 4 6 0 -0.293683 -1.116639 -0.789696 5 6 0 -0.370393 0.263084 -1.398620 6 6 0 0.638413 0.876309 -1.979009 7 1 0 0.541556 1.863818 2.388300 8 1 0 -1.322619 0.759111 1.327162 9 1 0 -1.322619 0.759111 -1.327162 10 1 0 1.607148 0.418577 -2.063619 11 1 0 0.541556 1.863818 -2.388300 12 1 0 1.607148 0.418577 2.063619 13 1 0 -1.130874 -1.709088 1.142395 14 1 0 0.610355 -1.603342 1.134569 15 1 0 0.610355 -1.603342 -1.134569 16 1 0 -1.130874 -1.709088 -1.142395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315517 0.000000 3 C 2.501021 1.510069 0.000000 4 C 3.536434 2.588097 1.579392 0.000000 5 C 3.578003 2.797239 2.588097 1.510069 0.000000 6 C 3.958018 3.578003 3.536434 2.501021 1.315517 7 H 1.073347 2.091284 3.483716 4.436260 4.211266 8 H 2.069852 1.076050 2.205905 3.009690 2.929618 9 H 3.845796 2.929618 3.009690 2.205905 1.076050 10 H 4.182201 3.990231 3.756521 2.755526 2.092145 11 H 4.478609 4.211266 4.436260 3.483716 2.091284 12 H 1.074767 2.092145 2.755526 3.756521 3.990231 13 H 3.242619 2.129188 1.084565 2.187432 3.305230 14 H 2.619644 2.124884 1.083098 2.181046 3.295824 15 H 3.980430 3.295824 2.181046 1.083098 2.124884 16 H 4.422422 3.305230 2.187432 1.084565 2.129188 6 7 8 9 10 6 C 0.000000 7 H 4.478609 0.000000 8 H 3.845796 2.412787 0.000000 9 H 2.069852 4.301183 2.654323 0.000000 10 H 1.074767 4.800395 4.494095 3.040044 0.000000 11 H 1.073347 4.776600 4.301183 2.412787 1.824726 12 H 4.182201 1.824726 3.040044 4.494095 4.127239 13 H 4.422422 4.137023 2.482521 3.496781 4.722526 14 H 3.980430 3.687516 3.058539 3.921440 3.912821 15 H 2.619644 4.943333 3.921440 3.058539 2.438214 16 H 3.242619 5.294193 3.496781 2.482521 3.587810 11 12 13 14 15 11 H 0.000000 12 H 4.800395 0.000000 13 H 5.294193 3.587810 0.000000 14 H 4.943333 2.438214 1.744455 0.000000 15 H 3.687516 3.912821 2.868384 2.269139 0.000000 16 H 4.137023 4.722526 2.284790 2.868384 1.744455 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): 5.1887664 2.4903154 1.9143663 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4525799353 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682326360 A.U. after 10 cycles Convg = 0.2227D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D+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= 4.65D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.24D-03 1.57D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-05 1.03D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-07 6.91D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-10 3.49D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-12 2.07D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-15 1.01D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412022 -0.000476482 0.001080095 2 6 0.000284734 0.000305638 0.000209581 3 6 0.000172080 0.000185790 -0.000007404 4 6 0.000172080 0.000185789 0.000007404 5 6 0.000284734 0.000305638 -0.000209581 6 6 -0.000412022 -0.000476482 -0.001080095 7 1 -0.000035564 -0.000034540 0.000108765 8 1 0.000141816 0.000013409 -0.000032913 9 1 0.000141816 0.000013409 0.000032913 10 1 -0.000176865 -0.000024435 -0.000145483 11 1 -0.000035564 -0.000034540 -0.000108765 12 1 -0.000176865 -0.000024435 0.000145483 13 1 0.000013860 0.000014270 -0.000003099 14 1 0.000011961 0.000016350 0.000000223 15 1 0.000011961 0.000016350 -0.000000223 16 1 0.000013860 0.000014270 0.000003099 ------------------------------------------------------------------- Cartesian Forces: Max 0.001080095 RMS 0.000283984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29076 NET REACTION COORDINATE UP TO THIS POINT = 11.04589 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633107 0.869725 2.003473 2 6 0 -0.368222 0.266096 1.400404 3 6 0 -0.290250 -1.112687 0.789460 4 6 0 -0.290250 -1.112687 -0.789460 5 6 0 -0.368222 0.266096 -1.400404 6 6 0 0.633107 0.869725 -2.003473 7 1 0 0.534664 1.855776 2.415894 8 1 0 -1.315752 0.768575 1.313841 9 1 0 -1.315752 0.768575 -1.313841 10 1 0 1.596862 0.405021 -2.104990 11 1 0 0.534664 1.855776 -2.415894 12 1 0 1.596862 0.405021 2.104990 13 1 0 -1.127438 -1.705545 1.141794 14 1 0 0.613681 -1.599281 1.134780 15 1 0 0.613681 -1.599281 -1.134780 16 1 0 -1.127438 -1.705545 -1.141794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315569 0.000000 3 C 2.501275 1.510090 0.000000 4 C 3.547256 2.588943 1.578920 0.000000 5 C 3.599084 2.800808 2.588943 1.510090 0.000000 6 C 4.006947 3.599084 3.547256 2.501275 1.315569 7 H 1.073349 2.091293 3.483898 4.445959 4.231597 8 H 2.069753 1.076008 2.205850 3.002445 2.918463 9 H 3.848748 2.918463 3.002445 2.205850 1.076008 10 H 4.245497 4.021024 3.773919 2.755947 2.092198 11 H 4.529105 4.231597 4.445959 3.483898 2.091293 12 H 1.074746 2.092198 2.755947 3.773919 4.021024 13 H 3.236361 2.128534 1.084668 2.186803 3.305533 14 H 2.617441 2.124693 1.083103 2.180955 3.297108 15 H 3.993119 3.297108 2.180955 1.083103 2.124693 16 H 4.429926 3.305533 2.186803 1.084668 2.128534 6 7 8 9 10 6 C 0.000000 7 H 4.529105 0.000000 8 H 3.848748 2.412585 0.000000 9 H 2.069753 4.303135 2.627683 0.000000 10 H 1.074746 4.865321 4.505985 3.039968 0.000000 11 H 1.073349 4.831787 4.303135 2.412585 1.824724 12 H 4.245497 1.824724 3.039968 4.505985 4.209979 13 H 4.429926 4.131456 2.487234 3.490971 4.734755 14 H 3.993119 3.685772 3.059660 3.914741 3.934460 15 H 2.617441 4.954891 3.914741 3.059660 2.434168 16 H 3.236361 5.301202 3.490971 2.487234 3.578274 11 12 13 14 15 11 H 0.000000 12 H 4.865321 0.000000 13 H 5.301202 3.578274 0.000000 14 H 4.954891 2.434168 1.744373 0.000000 15 H 3.685772 3.934460 2.868027 2.269560 0.000000 16 H 4.131456 4.734755 2.283589 2.868027 1.744373 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): 5.2386348 2.4548545 1.8990865 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2218870208 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682495819 A.U. after 10 cycles Convg = 0.2146D-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 1.82D+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= 4.58D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 1.03D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 6.85D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-10 3.48D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-15 1.02D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000383358 -0.000431407 0.000905595 2 6 0.000275017 0.000279402 0.000218000 3 6 0.000151212 0.000166253 -0.000004376 4 6 0.000151212 0.000166253 0.000004376 5 6 0.000275017 0.000279402 -0.000218000 6 6 -0.000383358 -0.000431407 -0.000905595 7 1 -0.000033008 -0.000031871 0.000092847 8 1 0.000131456 0.000009928 -0.000020129 9 1 0.000131456 0.000009928 0.000020129 10 1 -0.000163297 -0.000019182 -0.000116806 11 1 -0.000033008 -0.000031871 -0.000092847 12 1 -0.000163297 -0.000019182 0.000116806 13 1 0.000011898 0.000013071 -0.000002999 14 1 0.000010079 0.000013807 -0.000000189 15 1 0.000010079 0.000013807 0.000000189 16 1 0.000011898 0.000013071 0.000002999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905595 RMS 0.000247885 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29077 NET REACTION COORDINATE UP TO THIS POINT = 11.33665 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627636 0.862999 2.027876 2 6 0 -0.365913 0.269115 1.402553 3 6 0 -0.286771 -1.108579 0.789242 4 6 0 -0.286771 -1.108579 -0.789242 5 6 0 -0.365913 0.269115 -1.402553 6 6 0 0.627636 0.862999 -2.027876 7 1 0 0.527609 1.847453 2.443721 8 1 0 -1.308517 0.778031 1.301543 9 1 0 -1.308517 0.778031 -1.301543 10 1 0 1.586140 0.391351 -2.145587 11 1 0 0.527609 1.847453 -2.443721 12 1 0 1.586140 0.391351 2.145587 13 1 0 -1.123990 -1.701847 1.141125 14 1 0 0.617003 -1.595212 1.134940 15 1 0 0.617003 -1.595212 -1.134940 16 1 0 -1.123990 -1.701847 -1.141125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315625 0.000000 3 C 2.501495 1.510117 0.000000 4 C 3.558008 2.590033 1.578484 0.000000 5 C 3.620453 2.805105 2.590033 1.510117 0.000000 6 C 4.055752 3.620453 3.558008 2.501495 1.315625 7 H 1.073351 2.091308 3.484056 4.455715 4.252453 8 H 2.069654 1.075965 2.205837 2.995772 2.908545 9 H 3.852394 2.908545 2.995772 2.205837 1.075965 10 H 4.308013 4.051512 3.790885 2.756312 2.092260 11 H 4.579775 4.252453 4.455715 3.484056 2.091308 12 H 1.074727 2.092260 2.756312 3.790885 4.051512 13 H 3.230009 2.127843 1.084769 2.186143 3.306005 14 H 2.615387 2.124489 1.083109 2.180848 3.298592 15 H 4.005786 3.298592 2.180848 1.083109 2.124489 16 H 4.437251 3.306005 2.186143 1.084769 2.127843 6 7 8 9 10 6 C 0.000000 7 H 4.579775 0.000000 8 H 3.852394 2.412383 0.000000 9 H 2.069654 4.306046 2.603087 0.000000 10 H 1.074727 4.929754 4.517883 3.039896 0.000000 11 H 1.073351 4.887443 4.306046 2.412383 1.824721 12 H 4.308013 1.824721 3.039896 4.517883 4.291175 13 H 4.437251 4.125781 2.491902 3.485753 4.746447 14 H 4.005786 3.684134 3.060664 3.908498 3.955695 15 H 2.615387 4.966564 3.908498 3.060664 2.430445 16 H 3.230009 5.308148 3.485753 2.491902 3.568645 11 12 13 14 15 11 H 0.000000 12 H 4.929754 0.000000 13 H 5.308148 3.568645 0.000000 14 H 4.966564 2.430445 1.744267 0.000000 15 H 3.684134 3.955695 2.867560 2.269881 0.000000 16 H 4.125781 4.746447 2.282250 2.867560 1.744267 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): 5.2907386 2.4198129 1.8837272 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9898594441 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682639923 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= 1.77D+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= 4.52D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-03 1.55D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-05 1.03D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-07 6.78D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-10 3.46D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-12 1.96D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.74D-15 1.03D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353665 -0.000387181 0.000737587 2 6 0.000263560 0.000255161 0.000219597 3 6 0.000130771 0.000145201 -0.000001784 4 6 0.000130771 0.000145201 0.000001784 5 6 0.000263560 0.000255161 -0.000219597 6 6 -0.000353665 -0.000387181 -0.000737587 7 1 -0.000030224 -0.000028889 0.000077085 8 1 0.000122481 0.000006270 -0.000009443 9 1 0.000122481 0.000006270 0.000009443 10 1 -0.000151258 -0.000013702 -0.000090447 11 1 -0.000030224 -0.000028889 -0.000077085 12 1 -0.000151258 -0.000013702 0.000090447 13 1 0.000010044 0.000011718 -0.000002818 14 1 0.000008292 0.000011422 -0.000000493 15 1 0.000008292 0.000011422 0.000000493 16 1 0.000010044 0.000011718 0.000002818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737587 RMS 0.000213553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29077 NET REACTION COORDINATE UP TO THIS POINT = 11.62742 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621996 0.856131 2.052195 2 6 0 -0.363470 0.272150 1.405010 3 6 0 -0.283240 -1.104329 0.789041 4 6 0 -0.283240 -1.104329 -0.789041 5 6 0 -0.363470 0.272150 -1.405010 6 6 0 0.621996 0.856131 -2.052195 7 1 0 0.520389 1.838872 2.471698 8 1 0 -1.300912 0.787521 1.290112 9 1 0 -1.300912 0.787521 -1.290112 10 1 0 1.574982 0.377533 -2.185486 11 1 0 0.520389 1.838872 -2.471698 12 1 0 1.574982 0.377533 2.185486 13 1 0 -1.120525 -1.697998 1.140395 14 1 0 0.620328 -1.591131 1.135060 15 1 0 0.620328 -1.591131 -1.135060 16 1 0 -1.120525 -1.697998 -1.140395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315684 0.000000 3 C 2.501682 1.510149 0.000000 4 C 3.568679 2.591330 1.578081 0.000000 5 C 3.642038 2.810020 2.591330 1.510149 0.000000 6 C 4.104389 3.642038 3.568679 2.501682 1.315684 7 H 1.073353 2.091326 3.484190 4.465497 4.273721 8 H 2.069553 1.075921 2.205861 2.989587 2.899671 9 H 3.856591 2.899671 2.989587 2.205861 1.075921 10 H 4.369802 4.081710 3.807454 2.756621 2.092329 11 H 4.630519 4.273721 4.465497 3.484190 2.091326 12 H 1.074712 2.092329 2.756621 3.807454 4.081710 13 H 3.223560 2.127120 1.084869 2.185455 3.306616 14 H 2.613471 2.124276 1.083116 2.180728 3.300248 15 H 4.018419 3.300248 2.180728 1.083116 2.124276 16 H 4.444388 3.306616 2.185455 1.084869 2.127120 6 7 8 9 10 6 C 0.000000 7 H 4.630519 0.000000 8 H 3.856591 2.412182 0.000000 9 H 2.069553 4.309720 2.580224 0.000000 10 H 1.074712 4.993700 4.529750 3.039827 0.000000 11 H 1.073353 4.943396 4.309720 2.412182 1.824717 12 H 4.369802 1.824717 3.039827 4.529750 4.370971 13 H 4.444388 4.120002 2.496550 3.481050 4.757633 14 H 4.018419 3.682596 3.061567 3.902642 3.976560 15 H 2.613471 4.978315 3.902642 3.061567 2.427014 16 H 3.223560 5.315004 3.481050 2.496550 3.558905 11 12 13 14 15 11 H 0.000000 12 H 4.993700 0.000000 13 H 5.315004 3.558905 0.000000 14 H 4.978315 2.427014 1.744139 0.000000 15 H 3.682596 3.976560 2.867000 2.270121 0.000000 16 H 4.120002 4.757633 2.280790 2.867000 1.744139 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): 5.3450995 2.3852790 1.8683419 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7575539043 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682759714 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= 1.76D+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= 4.45D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-03 1.54D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-05 1.03D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-07 6.70D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-10 3.45D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-12 1.94D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-15 1.03D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000323097 -0.000343691 0.000576195 2 6 0.000250739 0.000232515 0.000216065 3 6 0.000110630 0.000122960 0.000000425 4 6 0.000110630 0.000122960 -0.000000425 5 6 0.000250739 0.000232515 -0.000216065 6 6 -0.000323097 -0.000343691 -0.000576195 7 1 -0.000027256 -0.000025626 0.000061644 8 1 0.000114650 0.000002418 -0.000000367 9 1 0.000114650 0.000002418 0.000000367 10 1 -0.000140518 -0.000007979 -0.000066048 11 1 -0.000027256 -0.000025626 -0.000061644 12 1 -0.000140518 -0.000007979 0.000066048 13 1 0.000008275 0.000010236 -0.000002572 14 1 0.000006576 0.000009167 -0.000000718 15 1 0.000006576 0.000009167 0.000000718 16 1 0.000008275 0.000010236 0.000002572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576195 RMS 0.000181237 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29077 NET REACTION COORDINATE UP TO THIS POINT = 11.91820 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.616184 0.849121 2.076411 2 6 0 -0.360892 0.275211 1.407729 3 6 0 -0.279653 -1.099945 0.788854 4 6 0 -0.279653 -1.099945 -0.788854 5 6 0 -0.360892 0.275211 -1.407729 6 6 0 0.616184 0.849121 -2.076411 7 1 0 0.513004 1.830050 2.499753 8 1 0 -1.292932 0.797082 1.279418 9 1 0 -1.292932 0.797082 -1.279418 10 1 0 1.563382 0.363539 -2.224748 11 1 0 0.513004 1.830050 -2.499753 12 1 0 1.563382 0.363539 2.224748 13 1 0 -1.117041 -1.694004 1.139611 14 1 0 0.623662 -1.587039 1.135147 15 1 0 0.623662 -1.587039 -1.135147 16 1 0 -1.117041 -1.694004 -1.139611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315745 0.000000 3 C 2.501836 1.510185 0.000000 4 C 3.579263 2.592803 1.577708 0.000000 5 C 3.663779 2.815458 2.592803 1.510185 0.000000 6 C 4.152822 3.663779 3.579263 2.501836 1.315745 7 H 1.073354 2.091349 3.484301 4.475278 4.295304 8 H 2.069452 1.075877 2.205923 2.983822 2.891678 9 H 3.861220 2.891678 2.983822 2.205923 1.075877 10 H 4.430908 4.111633 3.823658 2.756875 2.092404 11 H 4.681255 4.295304 4.475278 3.484301 2.091349 12 H 1.074699 2.092404 2.756875 3.823658 4.111633 13 H 3.217008 2.126371 1.084967 2.184743 3.307341 14 H 2.611686 2.124058 1.083125 2.180601 3.302051 15 H 4.031009 3.302051 2.180601 1.083125 2.124058 16 H 4.451331 3.307341 2.184743 1.084967 2.126371 6 7 8 9 10 6 C 0.000000 7 H 4.681255 0.000000 8 H 3.861220 2.411980 0.000000 9 H 2.069452 4.313996 2.558835 0.000000 10 H 1.074699 5.057160 4.541549 3.039760 0.000000 11 H 1.073354 4.999507 4.313996 2.411980 1.824713 12 H 4.430908 1.824713 3.039760 4.541549 4.449496 13 H 4.451331 4.114121 2.501198 3.476801 4.768340 14 H 4.031009 3.681154 3.062382 3.897113 3.997090 15 H 2.611686 4.990115 3.897113 3.062382 2.423852 16 H 3.217008 5.321746 3.476801 2.501198 3.549038 11 12 13 14 15 11 H 0.000000 12 H 5.057160 0.000000 13 H 5.321746 3.549038 0.000000 14 H 4.990115 2.423852 1.743992 0.000000 15 H 3.681154 3.997090 2.866359 2.270295 0.000000 16 H 4.114121 4.768340 2.279222 2.866359 1.743992 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): 5.4017495 2.3513202 1.8529730 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5258183626 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682856161 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= 1.74D+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= 4.38D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-03 1.53D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-05 1.03D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 6.62D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-10 3.42D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-12 1.94D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-15 1.03D-08. Inverted reduced A of dimension 311 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 -0.000291714 -0.000300785 0.000421359 2 6 0.000236768 0.000211095 0.000208753 3 6 0.000090689 0.000099798 0.000002305 4 6 0.000090689 0.000099798 -0.000002305 5 6 0.000236768 0.000211095 -0.000208753 6 6 -0.000291714 -0.000300785 -0.000421359 7 1 -0.000024137 -0.000022124 0.000046628 8 1 0.000107705 -0.000001628 0.000007473 9 1 0.000107705 -0.000001628 -0.000007473 10 1 -0.000130806 -0.000002021 -0.000043306 11 1 -0.000024137 -0.000022124 -0.000046628 12 1 -0.000130806 -0.000002021 0.000043306 13 1 0.000006575 0.000008645 -0.000002276 14 1 0.000004919 0.000007020 -0.000000885 15 1 0.000004919 0.000007020 0.000000885 16 1 0.000006575 0.000008646 0.000002276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421359 RMS 0.000151326 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29078 NET REACTION COORDINATE UP TO THIS POINT = 12.20897 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610197 0.841967 2.100511 2 6 0 -0.358181 0.278304 1.410670 3 6 0 -0.276009 -1.095436 0.788681 4 6 0 -0.276009 -1.095436 -0.788681 5 6 0 -0.358181 0.278304 -1.410670 6 6 0 0.610197 0.841967 -2.100511 7 1 0 0.505453 1.821005 2.527832 8 1 0 -1.284571 0.806743 1.269354 9 1 0 -1.284571 0.806743 -1.269354 10 1 0 1.551334 0.349347 -2.263426 11 1 0 0.505453 1.821005 -2.527832 12 1 0 1.551334 0.349347 2.263426 13 1 0 -1.113534 -1.689866 1.138779 14 1 0 0.627010 -1.582933 1.135207 15 1 0 0.627010 -1.582933 -1.135207 16 1 0 -1.113534 -1.689866 -1.138779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315809 0.000000 3 C 2.501957 1.510226 0.000000 4 C 3.589752 2.594428 1.577362 0.000000 5 C 3.685629 2.821339 2.594428 1.510226 0.000000 6 C 4.201021 3.685629 3.589752 2.501957 1.315809 7 H 1.073355 2.091374 3.484388 4.485038 4.317127 8 H 2.069349 1.075832 2.206020 2.978420 2.884436 9 H 3.866183 2.884436 2.978420 2.206020 1.075832 10 H 4.491365 4.141289 3.839523 2.757074 2.092484 11 H 4.731917 4.317127 4.485038 3.484388 2.091374 12 H 1.074689 2.092484 2.757074 3.839523 4.141289 13 H 3.210351 2.125600 1.085064 2.184009 3.308162 14 H 2.610026 2.123837 1.083134 2.180469 3.303982 15 H 4.043550 3.303982 2.180469 1.083134 2.123837 16 H 4.458074 3.308162 2.184009 1.085064 2.125600 6 7 8 9 10 6 C 0.000000 7 H 4.731917 0.000000 8 H 3.866183 2.411779 0.000000 9 H 2.069349 4.318742 2.538708 0.000000 10 H 1.074689 5.120136 4.553252 3.039695 0.000000 11 H 1.073355 5.055663 4.318742 2.411779 1.824707 12 H 4.491365 1.824707 3.039695 4.553252 4.526852 13 H 4.458074 4.108139 2.505865 3.472955 4.778589 14 H 4.043550 3.679807 3.063117 3.891864 4.017311 15 H 2.610026 5.001942 3.891864 3.063117 2.420942 16 H 3.210351 5.328356 3.472955 2.505865 3.539032 11 12 13 14 15 11 H 0.000000 12 H 5.120136 0.000000 13 H 5.328356 3.539032 0.000000 14 H 5.001942 2.420942 1.743829 0.000000 15 H 3.679807 4.017311 2.865648 2.270414 0.000000 16 H 4.108139 4.778589 2.277558 2.865648 1.743829 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): 5.4607293 2.3179865 1.8376543 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2953159296 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682930157 A.U. after 10 cycles Convg = 0.1934D-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= 4.31D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-03 1.52D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-05 1.03D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 6.53D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-10 3.40D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-12 1.94D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-15 1.01D-08. Inverted reduced A of dimension 312 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 -0.000259522 -0.000258309 0.000272888 2 6 0.000221768 0.000190596 0.000198673 3 6 0.000070867 0.000075914 0.000003904 4 6 0.000070867 0.000075914 -0.000003904 5 6 0.000221768 0.000190596 -0.000198673 6 6 -0.000259522 -0.000258309 -0.000272888 7 1 -0.000020893 -0.000018421 0.000032095 8 1 0.000101424 -0.000005865 0.000014362 9 1 0.000101424 -0.000005865 -0.000014362 10 1 -0.000121885 0.000004160 -0.000021979 11 1 -0.000020893 -0.000018420 -0.000032095 12 1 -0.000121885 0.000004160 0.000021979 13 1 0.000004933 0.000006959 -0.000001940 14 1 0.000003308 0.000004966 -0.000001011 15 1 0.000003308 0.000004966 0.000001011 16 1 0.000004933 0.000006959 0.000001940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272888 RMS 0.000124520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29078 NET REACTION COORDINATE UP TO THIS POINT = 12.49975 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604031 0.834671 2.124481 2 6 0 -0.355336 0.281434 1.413800 3 6 0 -0.272305 -1.090810 0.788520 4 6 0 -0.272305 -1.090810 -0.788520 5 6 0 -0.355336 0.281434 -1.413800 6 6 0 0.604031 0.834671 -2.124481 7 1 0 0.497736 1.811750 2.555886 8 1 0 -1.275817 0.816527 1.259834 9 1 0 -1.275817 0.816527 -1.259834 10 1 0 1.538829 0.334936 -2.301563 11 1 0 0.497736 1.811750 -2.555886 12 1 0 1.538829 0.334936 2.301563 13 1 0 -1.110004 -1.685589 1.137903 14 1 0 0.630374 -1.578816 1.135245 15 1 0 0.630374 -1.578816 -1.135245 16 1 0 -1.110004 -1.685589 -1.137903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315874 0.000000 3 C 2.502046 1.510272 0.000000 4 C 3.600141 2.596182 1.577040 0.000000 5 C 3.707545 2.827600 2.596182 1.510272 0.000000 6 C 4.248962 3.707545 3.600141 2.502046 1.315874 7 H 1.073355 2.091401 3.484451 4.494760 4.339125 8 H 2.069245 1.075786 2.206152 2.973336 2.877835 9 H 3.871402 2.877835 2.973336 2.206152 1.075786 10 H 4.551203 4.170689 3.855071 2.757219 2.092569 11 H 4.782448 4.339125 4.494760 3.484451 2.091401 12 H 1.074681 2.092569 2.757219 3.855071 4.170689 13 H 3.203586 2.124811 1.085159 2.183256 3.309062 14 H 2.608486 2.123617 1.083143 2.180333 3.306023 15 H 4.056036 3.306023 2.180333 1.083143 2.123617 16 H 4.464614 3.309062 2.183256 1.085159 2.124811 6 7 8 9 10 6 C 0.000000 7 H 4.782448 0.000000 8 H 3.871402 2.411579 0.000000 9 H 2.069245 4.323850 2.519669 0.000000 10 H 1.074681 5.182631 4.564835 3.039632 0.000000 11 H 1.073355 5.111771 4.323850 2.411579 1.824701 12 H 4.551203 1.824701 3.039632 4.564835 4.603127 13 H 4.464614 4.102058 2.510566 3.469470 4.788399 14 H 4.056036 3.678552 3.063781 3.886855 4.037250 15 H 2.608486 5.013779 3.886855 3.063781 2.418271 16 H 3.203586 5.334818 3.469470 2.510566 3.528872 11 12 13 14 15 11 H 0.000000 12 H 5.182631 0.000000 13 H 5.334818 3.528872 0.000000 14 H 5.013779 2.418271 1.743653 0.000000 15 H 3.678552 4.037250 2.864877 2.270491 0.000000 16 H 4.102058 4.788399 2.275806 2.864877 1.743653 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): 5.5220870 2.2853146 1.8224124 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0665649818 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682982517 A.U. after 10 cycles Convg = 0.1904D-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 1.78D+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= 4.23D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.74D-03 1.51D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-05 1.03D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 6.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.97D-10 3.36D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-12 1.94D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-15 1.00D-08. Inverted reduced A of dimension 312 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 -0.000226502 -0.000216128 0.000130510 2 6 0.000205804 0.000170777 0.000186581 3 6 0.000051093 0.000051452 0.000005264 4 6 0.000051093 0.000051452 -0.000005264 5 6 0.000205804 0.000170777 -0.000186580 6 6 -0.000226501 -0.000216129 -0.000130510 7 1 -0.000017540 -0.000014548 0.000018072 8 1 0.000095634 -0.000010294 0.000020511 9 1 0.000095634 -0.000010294 -0.000020511 10 1 -0.000113566 0.000010562 -0.000001865 11 1 -0.000017540 -0.000014548 -0.000018072 12 1 -0.000113565 0.000010562 0.000001865 13 1 0.000003340 0.000005185 -0.000001572 14 1 0.000001735 0.000002994 -0.000001109 15 1 0.000001735 0.000002994 0.000001109 16 1 0.000003340 0.000005185 0.000001573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226502 RMS 0.000102113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29079 NET REACTION COORDINATE UP TO THIS POINT = 12.79054 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001437 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.602802 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.08018 -12.79054 2 -0.08013 -12.49975 3 -0.08005 -12.20897 4 -0.07996 -11.91820 5 -0.07984 -11.62742 6 -0.07969 -11.33665 7 -0.07952 -11.04589 8 -0.07933 -10.75513 9 -0.07910 -10.46437 10 -0.07885 -10.17361 11 -0.07857 -9.88286 12 -0.07826 -9.59211 13 -0.07791 -9.30135 14 -0.07753 -9.01059 15 -0.07712 -8.71983 16 -0.07668 -8.42907 17 -0.07619 -8.13832 18 -0.07567 -7.84757 19 -0.07511 -7.55683 20 -0.07451 -7.26612 21 -0.07385 -6.97542 22 -0.07312 -6.68473 23 -0.07231 -6.39403 24 -0.07141 -6.10333 25 -0.07039 -5.81261 26 -0.06924 -5.52187 27 -0.06793 -5.23113 28 -0.06643 -4.94039 29 -0.06474 -4.64966 30 -0.06280 -4.35895 31 -0.06060 -4.06831 32 -0.05809 -3.77778 33 -0.05519 -3.48738 34 -0.05183 -3.19705 35 -0.04789 -2.90664 36 -0.04334 -2.61611 37 -0.03820 -2.32548 38 -0.03256 -2.03482 39 -0.02657 -1.74415 40 -0.02043 -1.45348 41 -0.01440 -1.16281 42 -0.00884 -0.87214 43 -0.00422 -0.58146 44 -0.00111 -0.29078 45 0.00000 0.00000 46 -0.00111 0.29077 47 -0.00423 0.58146 48 -0.00886 0.87214 49 -0.01442 1.16281 50 -0.02045 1.45348 51 -0.02659 1.74415 52 -0.03258 2.03482 53 -0.03822 2.32548 54 -0.04336 2.61611 55 -0.04791 2.90664 56 -0.05184 3.19705 57 -0.05521 3.48738 58 -0.05810 3.77778 59 -0.06061 4.06831 60 -0.06281 4.35895 61 -0.06474 4.64966 62 -0.06644 4.94039 63 -0.06793 5.23113 64 -0.06924 5.52187 65 -0.07040 5.81261 66 -0.07141 6.10333 67 -0.07232 6.39403 68 -0.07312 6.68473 69 -0.07385 6.97542 70 -0.07451 7.26612 71 -0.07512 7.55683 72 -0.07568 7.84757 73 -0.07620 8.13832 74 -0.07668 8.42907 75 -0.07712 8.71983 76 -0.07753 9.01059 77 -0.07791 9.30135 78 -0.07826 9.59211 79 -0.07857 9.88286 80 -0.07885 10.17361 81 -0.07911 10.46437 82 -0.07933 10.75513 83 -0.07952 11.04589 84 -0.07969 11.33666 85 -0.07984 11.62742 86 -0.07996 11.91820 87 -0.08005 12.20897 88 -0.08013 12.49975 89 -0.08018 12.79054 -------------------------------------------------------------------------- Total number of points: 88 Total number of gradient calculations: 89 Total number of Hessian calculations: 89 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604031 0.834671 2.124481 2 6 0 -0.355336 0.281434 1.413800 3 6 0 -0.272305 -1.090810 0.788520 4 6 0 -0.272305 -1.090810 -0.788520 5 6 0 -0.355336 0.281434 -1.413800 6 6 0 0.604031 0.834671 -2.124481 7 1 0 0.497736 1.811750 2.555886 8 1 0 -1.275817 0.816527 1.259834 9 1 0 -1.275817 0.816527 -1.259834 10 1 0 1.538829 0.334936 -2.301563 11 1 0 0.497736 1.811750 -2.555886 12 1 0 1.538829 0.334936 2.301563 13 1 0 -1.110004 -1.685589 1.137903 14 1 0 0.630374 -1.578816 1.135245 15 1 0 0.630374 -1.578816 -1.135245 16 1 0 -1.110004 -1.685589 -1.137903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315874 0.000000 3 C 2.502046 1.510272 0.000000 4 C 3.600141 2.596182 1.577040 0.000000 5 C 3.707545 2.827600 2.596182 1.510272 0.000000 6 C 4.248962 3.707545 3.600141 2.502046 1.315874 7 H 1.073355 2.091401 3.484451 4.494760 4.339125 8 H 2.069245 1.075786 2.206152 2.973336 2.877835 9 H 3.871402 2.877835 2.973336 2.206152 1.075786 10 H 4.551203 4.170689 3.855071 2.757219 2.092569 11 H 4.782448 4.339125 4.494760 3.484451 2.091401 12 H 1.074681 2.092569 2.757219 3.855071 4.170689 13 H 3.203586 2.124811 1.085159 2.183256 3.309062 14 H 2.608486 2.123617 1.083143 2.180333 3.306023 15 H 4.056036 3.306023 2.180333 1.083143 2.123617 16 H 4.464614 3.309062 2.183256 1.085159 2.124811 6 7 8 9 10 6 C 0.000000 7 H 4.782448 0.000000 8 H 3.871402 2.411579 0.000000 9 H 2.069245 4.323850 2.519669 0.000000 10 H 1.074681 5.182631 4.564835 3.039632 0.000000 11 H 1.073355 5.111771 4.323850 2.411579 1.824701 12 H 4.551203 1.824701 3.039632 4.564835 4.603127 13 H 4.464614 4.102058 2.510566 3.469470 4.788399 14 H 4.056036 3.678552 3.063781 3.886855 4.037250 15 H 2.608486 5.013779 3.886855 3.063781 2.418271 16 H 3.203586 5.334818 3.469470 2.510566 3.528872 11 12 13 14 15 11 H 0.000000 12 H 5.182631 0.000000 13 H 5.334818 3.528872 0.000000 14 H 5.013779 2.418271 1.743653 0.000000 15 H 3.678552 4.037250 2.864877 2.270491 0.000000 16 H 4.102058 4.788399 2.275806 2.864877 1.743653 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): 5.5220870 2.2853146 1.8224124 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17027 -11.16965 -11.16878 -11.16839 -11.15401 Alpha occ. eigenvalues -- -11.15399 -1.09488 -1.04763 -0.97346 -0.86745 Alpha occ. eigenvalues -- -0.77396 -0.73352 -0.65980 -0.62246 -0.60842 Alpha occ. eigenvalues -- -0.58395 -0.56072 -0.52345 -0.49381 -0.48187 Alpha occ. eigenvalues -- -0.45670 -0.35953 -0.35632 Alpha virt. eigenvalues -- 0.18092 0.20792 0.27374 0.27744 0.31031 Alpha virt. eigenvalues -- 0.31442 0.33320 0.33538 0.35636 0.37998 Alpha virt. eigenvalues -- 0.41161 0.43271 0.45871 0.46654 0.58322 Alpha virt. eigenvalues -- 0.58891 0.63411 0.84214 0.92867 0.94564 Alpha virt. eigenvalues -- 0.95153 0.97932 1.01068 1.02255 1.08171 Alpha virt. eigenvalues -- 1.08316 1.09246 1.10228 1.12333 1.13233 Alpha virt. eigenvalues -- 1.17166 1.20485 1.26892 1.30973 1.32942 Alpha virt. eigenvalues -- 1.34800 1.35833 1.37640 1.40095 1.41731 Alpha virt. eigenvalues -- 1.42641 1.46247 1.59531 1.69069 1.69489 Alpha virt. eigenvalues -- 1.76719 1.92574 1.95786 2.14929 2.25478 Alpha virt. eigenvalues -- 2.65436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187934 0.548945 -0.080673 0.001236 0.000078 -0.000278 2 C 0.548945 5.266288 0.273394 -0.066225 -0.016502 0.000078 3 C -0.080673 0.273394 5.449929 0.219592 -0.066225 0.001236 4 C 0.001236 -0.066225 0.219592 5.449929 0.273394 -0.080673 5 C 0.000078 -0.016502 -0.066225 0.273394 5.266288 0.548945 6 C -0.000278 0.000078 0.001236 -0.080673 0.548945 5.187934 7 H 0.395933 -0.051075 0.002687 -0.000069 0.000017 0.000007 8 H -0.040924 0.399454 -0.040296 0.000129 0.000221 -0.000010 9 H -0.000010 0.000221 0.000129 -0.040296 0.399454 -0.040924 10 H -0.000009 0.000029 0.000013 -0.001808 -0.055099 0.400191 11 H 0.000007 0.000017 -0.000069 0.002687 -0.051075 0.395933 12 H 0.400191 -0.055099 -0.001808 0.000013 0.000029 -0.000009 13 H 0.001224 -0.049899 0.387061 -0.044980 0.002763 -0.000032 14 H 0.001107 -0.051181 0.394155 -0.038854 0.002676 0.000000 15 H 0.000000 0.002676 -0.038854 0.394155 -0.051181 0.001107 16 H -0.000032 0.002763 -0.044980 0.387061 -0.049899 0.001224 7 8 9 10 11 12 1 C 0.395933 -0.040924 -0.000010 -0.000009 0.000007 0.400191 2 C -0.051075 0.399454 0.000221 0.000029 0.000017 -0.055099 3 C 0.002687 -0.040296 0.000129 0.000013 -0.000069 -0.001808 4 C -0.000069 0.000129 -0.040296 -0.001808 0.002687 0.000013 5 C 0.000017 0.000221 0.399454 -0.055099 -0.051075 0.000029 6 C 0.000007 -0.000010 -0.040924 0.400191 0.395933 -0.000009 7 H 0.468126 -0.002068 -0.000002 0.000000 0.000000 -0.021811 8 H -0.002068 0.460225 0.000981 0.000001 -0.000002 0.002321 9 H -0.000002 0.000981 0.460225 0.002321 -0.002068 0.000001 10 H 0.000000 0.000001 0.002321 0.471027 -0.021811 0.000000 11 H 0.000000 -0.000002 -0.002068 -0.021811 0.468126 0.000000 12 H -0.021811 0.002321 0.000001 0.000000 0.000000 0.471027 13 H -0.000067 -0.000747 0.000056 -0.000001 0.000001 0.000063 14 H 0.000066 0.002234 -0.000009 -0.000005 0.000001 0.002442 15 H 0.000001 -0.000009 0.002234 0.002442 0.000066 -0.000005 16 H 0.000001 0.000056 -0.000747 0.000063 -0.000067 -0.000001 13 14 15 16 1 C 0.001224 0.001107 0.000000 -0.000032 2 C -0.049899 -0.051181 0.002676 0.002763 3 C 0.387061 0.394155 -0.038854 -0.044980 4 C -0.044980 -0.038854 0.394155 0.387061 5 C 0.002763 0.002676 -0.051181 -0.049899 6 C -0.000032 0.000000 0.001107 0.001224 7 H -0.000067 0.000066 0.000001 0.000001 8 H -0.000747 0.002234 -0.000009 0.000056 9 H 0.000056 -0.000009 0.002234 -0.000747 10 H -0.000001 -0.000005 0.002442 0.000063 11 H 0.000001 0.000001 0.000066 -0.000067 12 H 0.000063 0.002442 -0.000005 -0.000001 13 H 0.508370 -0.024085 0.001904 -0.003545 14 H -0.024085 0.491358 -0.004466 0.001904 15 H 0.001904 -0.004466 0.491358 -0.024085 16 H -0.003545 0.001904 -0.024085 0.508370 Mulliken atomic charges: 1 1 C -0.414729 2 C -0.203888 3 C -0.455292 4 C -0.455292 5 C -0.203888 6 C -0.414729 7 H 0.208257 8 H 0.218432 9 H 0.218432 10 H 0.202647 11 H 0.208257 12 H 0.202647 13 H 0.221914 14 H 0.222658 15 H 0.222658 16 H 0.221914 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003825 2 C 0.014545 3 C -0.010720 4 C -0.010720 5 C 0.014545 6 C -0.003825 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.131271 2 C 0.011981 3 C 0.102375 4 C 0.102375 5 C 0.011981 6 C -0.131271 7 H 0.032295 8 H 0.017840 9 H 0.017840 10 H 0.034664 11 H 0.032295 12 H 0.034664 13 H -0.038424 14 H -0.029461 15 H -0.029461 16 H -0.038424 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.064312 2 C 0.029821 3 C 0.034491 4 C 0.034491 5 C 0.029821 6 C -0.064312 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): = 723.9948 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2032 Y= -0.2925 Z= 0.0000 Tot= 0.3562 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9217 YY= -37.6422 ZZ= -41.7771 XY= -0.9254 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8587 YY= 1.1381 ZZ= -2.9968 XY= -0.9254 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5829 YYY= 2.4705 ZZZ= 0.0000 XYY= -1.4414 XXY= -0.8285 XXZ= 0.0000 XZZ= 6.1518 YZZ= 5.5737 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -117.6951 YYYY= -239.5485 ZZZZ= -685.4480 XXXY= -30.5364 XXXZ= 0.0000 YYYX= -28.1257 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.8953 XXZZ= -118.5613 YYZZ= -132.3013 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.7057 N-N= 2.190665649818D+02 E-N=-9.763988043235D+02 KE= 2.312657685974D+02 Exact polarizability: 57.407 6.025 55.614 0.000 0.000 55.043 Approx polarizability: 54.408 4.834 46.272 0.000 0.000 39.922 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226502 -0.000216128 0.000130510 2 6 0.000205804 0.000170777 0.000186581 3 6 0.000051093 0.000051452 0.000005264 4 6 0.000051093 0.000051452 -0.000005264 5 6 0.000205804 0.000170777 -0.000186580 6 6 -0.000226501 -0.000216129 -0.000130510 7 1 -0.000017540 -0.000014548 0.000018072 8 1 0.000095634 -0.000010294 0.000020511 9 1 0.000095634 -0.000010294 -0.000020511 10 1 -0.000113566 0.000010562 -0.000001865 11 1 -0.000017540 -0.000014548 -0.000018072 12 1 -0.000113565 0.000010562 0.000001865 13 1 0.000003340 0.000005185 -0.000001572 14 1 0.000001735 0.000002994 -0.000001109 15 1 0.000001735 0.000002994 0.000001109 16 1 0.000003340 0.000005185 0.000001573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226502 RMS 0.000102113 This type of calculation cannot be archived. LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 33 minutes 1.7 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 17:18:54 2012.