Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Physical/CopeRNX/chair and boat/new/Gau-2938.inp" -scrdir="/Users/yf1411/Documents/Physical/CopeRNX/chair and boat/new/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 2962. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 9-Feb-2014 ****************************************** %chk=IRC_YF_CHAIR.chk ---------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=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=10,22=1,42=50,44=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=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C(Iso=12) -0.97658 -1.20643 -0.25672 H(Iso=1) -0.82201 -1.27845 -1.31732 H(Iso=1) -1.30043 -2.12595 0.19863 C(Iso=12) -1.41261 -0.00026 0.27736 H(Iso=1) -1.80331 -0.00035 1.27979 C(Iso=12) -0.97702 1.20608 -0.25671 H(Iso=1) -1.30131 2.12547 0.19859 H(Iso=1) -0.82245 1.27818 -1.31731 C(Iso=12) 0.97703 -1.20608 0.25671 H(Iso=1) 0.82247 -1.27819 1.31731 H(Iso=1) 1.30131 -2.12547 -0.19861 C(Iso=12) 1.41261 0.00026 -0.27736 H(Iso=1) 1.80331 0.00035 -1.27979 C(Iso=12) 0.97658 1.20643 0.25673 H(Iso=1) 1.30043 2.12596 -0.19861 H(Iso=1) 0.82199 1.27844 1.31732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes 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 -0.976578 -1.206427 -0.256722 2 1 0 -0.822006 -1.278448 -1.317320 3 1 0 -1.300431 -2.125951 0.198627 4 6 0 -1.412609 -0.000255 0.277361 5 1 0 -1.803310 -0.000347 1.279791 6 6 0 -0.977023 1.206077 -0.256712 7 1 0 -1.301307 2.125473 0.198591 8 1 0 -0.822453 1.278177 -1.317312 9 6 0 0.977026 -1.206078 0.256706 10 1 0 0.822469 -1.278189 1.317307 11 1 0 1.301309 -2.125469 -0.198609 12 6 0 1.412608 0.000259 -0.277361 13 1 0 1.803309 0.000355 -1.279792 14 6 0 0.976575 1.206425 0.256728 15 1 0 1.300429 2.125955 -0.198608 16 1 0 0.821990 1.278436 1.317324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074220 0.000000 3 H 1.075987 1.801456 0.000000 4 C 1.389322 2.127345 2.130109 0.000000 5 H 2.121081 3.056384 2.437211 1.075878 0.000000 6 C 2.412503 2.705879 3.378511 1.389318 2.121097 7 H 3.378507 3.756913 4.251424 2.130097 2.437235 8 H 2.705894 2.556626 3.756943 2.127359 3.056411 9 C 2.019945 2.391507 2.456898 2.676712 3.198556 10 H 2.391503 3.105729 2.544966 2.776720 2.920446 11 H 2.456987 2.545078 2.631890 3.479717 4.042334 12 C 2.676701 2.776708 3.479643 2.879161 3.573074 13 H 3.198557 2.920449 4.042289 3.573073 4.422575 14 C 3.146473 3.447770 4.036442 2.676696 3.198550 15 H 4.036448 4.164878 5.000098 3.479640 4.042280 16 H 3.447755 4.022652 4.164854 2.776690 2.920428 6 7 8 9 10 6 C 0.000000 7 H 1.075988 0.000000 8 H 1.074227 1.801436 0.000000 9 C 3.146489 4.036510 3.447779 0.000000 10 H 3.447794 4.164957 4.022685 1.074227 0.000000 11 H 4.036504 5.000188 4.164933 1.075988 1.801436 12 C 2.676707 3.479713 2.776701 1.389319 2.127360 13 H 3.198547 4.042324 2.920421 2.121096 3.056410 14 C 2.019942 2.456985 2.391495 2.412503 2.705898 15 H 2.456896 2.631881 2.544966 3.378512 3.756946 16 H 2.391500 2.545079 3.105721 2.705875 2.556625 11 12 13 14 15 11 H 0.000000 12 C 2.130096 0.000000 13 H 2.437229 1.075878 0.000000 14 C 3.378506 1.389321 2.121082 0.000000 15 H 4.251424 2.130111 2.437217 1.075987 0.000000 16 H 3.756909 2.127343 3.056385 1.074219 1.801456 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5904677 4.0347175 2.4718274 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7676395418 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) = -231.619321999 A.U. after 10 cycles Convg = 0.5408D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D+01 3.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.09D-01 2.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-07 9.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-09 7.09D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-12 3.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 2.25D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03224 -0.95530 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57224 -0.52889 -0.50787 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33722 -0.28106 Alpha virt. eigenvalues -- 0.14401 0.20689 0.28005 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34113 0.37752 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57357 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93599 0.97948 0.98263 1.06946 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12107 1.14715 1.20024 Alpha virt. eigenvalues -- 1.26128 1.28946 1.29564 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34295 1.38367 1.40639 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45961 1.48841 1.61256 1.62729 1.67692 Alpha virt. eigenvalues -- 1.77696 1.95874 2.00076 2.28259 2.30806 Alpha virt. eigenvalues -- 2.75403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373441 0.397047 0.387648 0.438452 -0.042443 -0.112798 2 H 0.397047 0.474411 -0.024074 -0.049701 0.002277 0.000551 3 H 0.387648 -0.024074 0.471736 -0.044481 -0.002382 0.003386 4 C 0.438452 -0.049701 -0.044481 5.303552 0.407689 0.438452 5 H -0.042443 0.002277 -0.002382 0.407689 0.468938 -0.042440 6 C -0.112798 0.000551 0.003386 0.438452 -0.042440 5.373436 7 H 0.003386 -0.000042 -0.000062 -0.044481 -0.002382 0.387649 8 H 0.000551 0.001855 -0.000042 -0.049698 0.002277 0.397046 9 C 0.093274 -0.021049 -0.010561 -0.055842 0.000219 -0.018448 10 H -0.021050 0.000964 -0.000567 -0.006386 0.000401 0.000462 11 H -0.010558 -0.000567 -0.000291 0.001084 -0.000017 0.000187 12 C -0.055846 -0.006386 0.001084 -0.052676 0.000011 -0.055843 13 H 0.000218 0.000401 -0.000017 0.000011 0.000004 0.000218 14 C -0.018450 0.000461 0.000187 -0.055847 0.000218 0.093273 15 H 0.000187 -0.000011 0.000000 0.001084 -0.000017 -0.010561 16 H 0.000461 -0.000005 -0.000011 -0.006386 0.000401 -0.021049 7 8 9 10 11 12 1 C 0.003386 0.000551 0.093274 -0.021050 -0.010558 -0.055846 2 H -0.000042 0.001855 -0.021049 0.000964 -0.000567 -0.006386 3 H -0.000062 -0.000042 -0.010561 -0.000567 -0.000291 0.001084 4 C -0.044481 -0.049698 -0.055842 -0.006386 0.001084 -0.052676 5 H -0.002382 0.002277 0.000219 0.000401 -0.000017 0.000011 6 C 0.387649 0.397046 -0.018448 0.000462 0.000187 -0.055843 7 H 0.471741 -0.024077 0.000187 -0.000011 0.000000 0.001084 8 H -0.024077 0.474417 0.000462 -0.000005 -0.000011 -0.006386 9 C 0.000187 0.000462 5.373432 0.397046 0.387648 0.438452 10 H -0.000011 -0.000005 0.397046 0.474417 -0.024077 -0.049698 11 H 0.000000 -0.000011 0.387648 -0.024077 0.471741 -0.044482 12 C 0.001084 -0.006386 0.438452 -0.049698 -0.044482 5.303552 13 H -0.000017 0.000401 -0.042440 0.002277 -0.002382 0.407689 14 C -0.010558 -0.021051 -0.112798 0.000551 0.003386 0.438453 15 H -0.000291 -0.000567 0.003386 -0.000042 -0.000062 -0.044480 16 H -0.000567 0.000964 0.000551 0.001855 -0.000042 -0.049701 13 14 15 16 1 C 0.000218 -0.018450 0.000187 0.000461 2 H 0.000401 0.000461 -0.000011 -0.000005 3 H -0.000017 0.000187 0.000000 -0.000011 4 C 0.000011 -0.055847 0.001084 -0.006386 5 H 0.000004 0.000218 -0.000017 0.000401 6 C 0.000218 0.093273 -0.010561 -0.021049 7 H -0.000017 -0.010558 -0.000291 -0.000567 8 H 0.000401 -0.021051 -0.000567 0.000964 9 C -0.042440 -0.112798 0.003386 0.000551 10 H 0.002277 0.000551 -0.000042 0.001855 11 H -0.002382 0.003386 -0.000062 -0.000042 12 C 0.407689 0.438453 -0.044480 -0.049701 13 H 0.468938 -0.042443 -0.002382 0.002277 14 C -0.042443 5.373444 0.387648 0.397047 15 H -0.002382 0.387648 0.471735 -0.024074 16 H 0.002277 0.397047 -0.024074 0.474411 Mulliken atomic charges: 1 1 C -0.433521 2 H 0.223867 3 H 0.218446 4 C -0.224826 5 H 0.207244 6 C -0.433519 7 H 0.218442 8 H 0.223865 9 C -0.433518 10 H 0.223865 11 H 0.218442 12 C -0.224826 13 H 0.207244 14 C -0.433522 15 H 0.218447 16 H 0.223868 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008792 4 C -0.017581 6 C 0.008789 9 C 0.008789 12 C -0.017581 14 C 0.008793 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084209 2 H -0.009713 3 H 0.018080 4 C -0.212624 5 H 0.027448 6 C 0.084248 7 H 0.018071 8 H -0.009719 9 C 0.084249 10 H -0.009720 11 H 0.018070 12 C -0.212624 13 H 0.027448 14 C 0.084208 15 H 0.018081 16 H -0.009713 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092576 2 H 0.000000 3 H 0.000000 4 C -0.185176 5 H 0.000000 6 C 0.092600 7 H 0.000000 8 H 0.000000 9 C 0.092600 10 H 0.000000 11 H 0.000000 12 C -0.185176 13 H 0.000000 14 C 0.092576 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8423 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3848 YY= -35.6400 ZZ= -36.8779 XY= -0.0019 XZ= -2.0267 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4172 YY= 3.3276 ZZ= 2.0896 XY= -0.0019 XZ= -2.0267 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6217 YYYY= -308.2514 ZZZZ= -86.4864 XXXY= -0.0132 XXXZ= -13.2152 YYYX= -0.0048 YYYZ= -0.0037 ZZZX= -2.6616 ZZZY= -0.0008 XXYY= -111.4667 XXZZ= -73.4697 YYZZ= -68.8282 XXYZ= -0.0012 YYXZ= -4.0317 ZZXY= -0.0002 N-N= 2.317676395418D+02 E-N=-1.001875551376D+03 KE= 2.312270580485D+02 Exact polarizability: 64.169 -0.002 70.930 -5.817 -0.001 49.760 Approx polarizability: 63.902 -0.001 69.178 -7.409 -0.002 45.876 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030091 0.000034188 -0.000065808 2 1 -0.000050413 0.000001200 -0.000027474 3 1 0.000020595 -0.000011898 0.000004136 4 6 0.000172613 -0.000007395 0.000099337 5 1 -0.000090071 0.000002647 -0.000041001 6 6 -0.000037936 -0.000031840 -0.000073179 7 1 0.000028367 0.000012396 0.000009025 8 1 -0.000051556 -0.000006002 -0.000023380 9 6 0.000037762 0.000032409 0.000072526 10 1 0.000050920 0.000006085 0.000023076 11 1 -0.000028317 -0.000012534 -0.000008771 12 6 -0.000172558 0.000005964 -0.000099360 13 1 0.000090103 -0.000002243 0.000041022 14 6 0.000030125 -0.000033648 0.000066414 15 1 -0.000020601 0.000011760 -0.000004377 16 1 0.000051058 -0.000001089 0.000027814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172613 RMS 0.000054721 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.999355 -1.202946 -0.259938 2 1 0 -0.811475 -1.276059 -1.314502 3 1 0 -1.300325 -2.127067 0.200821 4 6 0 -1.412608 -0.007196 0.277361 5 1 0 -1.803307 -0.003228 1.279792 6 6 0 -0.954248 1.209565 -0.253495 7 1 0 -1.301408 2.124356 0.196395 8 1 0 -0.832984 1.280560 -1.320130 9 6 0 0.999801 -1.202590 0.259922 10 1 0 0.811938 -1.275806 1.314489 11 1 0 1.301208 -2.126585 -0.200804 12 6 0 1.412609 -0.006681 -0.277361 13 1 0 1.803311 -0.002526 -1.279791 14 6 0 0.953799 1.209906 0.253511 15 1 0 1.300535 2.124839 -0.196413 16 1 0 0.832521 1.280825 1.320142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073662 0.000000 3 H 1.075584 1.805379 0.000000 4 C 1.374514 2.122594 2.124222 0.000000 5 H 2.111027 3.055192 2.434720 1.075886 0.000000 6 C 2.412941 2.706372 3.385157 1.404424 2.131370 7 H 3.372005 3.753088 4.251426 2.135985 2.439726 8 H 2.705456 2.556716 3.760801 2.132195 3.057652 9 C 2.065642 2.401027 2.479663 2.692394 3.214968 10 H 2.401023 3.089832 2.535065 2.762899 2.908637 11 H 2.479757 2.535181 2.632352 3.476384 4.042132 12 C 2.692382 2.762884 3.476306 2.879161 3.573074 13 H 3.214972 2.908642 4.042084 3.573077 4.422574 14 C 3.146473 3.428539 4.027311 2.661162 3.182229 15 H 4.045700 4.156540 5.000098 3.482984 4.042486 16 H 3.467209 4.022652 4.173205 2.790518 2.932236 6 7 8 9 10 6 C 0.000000 7 H 1.076924 0.000000 8 H 1.075851 1.797571 0.000000 9 C 3.146489 4.045759 3.467232 0.000000 10 H 3.428564 4.156618 4.022685 1.073669 0.000000 11 H 4.027375 5.000188 4.173284 1.075585 1.805360 12 C 2.661172 3.483053 2.790528 1.374511 2.122610 13 H 3.182228 4.042528 2.932232 2.111042 3.055218 14 C 1.974258 2.434223 2.382001 2.412942 2.706393 15 H 2.434139 2.631427 2.554887 3.372012 3.753124 16 H 2.382006 2.554997 3.121689 2.705438 2.556720 11 12 13 14 15 11 H 0.000000 12 C 2.124209 0.000000 13 H 2.434738 1.075886 0.000000 14 C 3.385154 1.404427 2.131355 0.000000 15 H 4.251427 2.136000 2.439708 1.076922 0.000000 16 H 3.760770 2.132180 3.057625 1.075844 1.797592 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5903746 4.0338836 2.4714984 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7664723394 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) = -231.620548018 A.U. after 10 cycles Convg = 0.7782D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 3.30D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-01 2.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-03 2.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 6.11D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 3.58D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-14 2.26D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 61.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012586987 0.001258740 -0.002257855 2 1 0.000442141 0.000160988 0.000470598 3 1 -0.000037599 0.000078313 0.000015908 4 6 0.000113863 -0.003562797 0.000451336 5 1 -0.000139868 -0.000130814 -0.000055802 6 6 0.012644840 0.002309760 0.001469552 7 1 0.000032788 -0.000181363 -0.000158164 8 1 -0.000450648 0.000060551 0.000228646 9 6 0.012594127 0.001261335 0.002264551 10 1 -0.000441677 0.000165587 -0.000474982 11 1 0.000030081 0.000077601 -0.000020571 12 6 -0.000112917 -0.003549545 -0.000451394 13 1 0.000140152 -0.000135666 0.000055924 14 6 -0.012653733 0.002303652 -0.001476285 15 1 -0.000024760 -0.000182028 0.000162806 16 1 0.000450196 0.000065686 -0.000224268 ------------------------------------------------------------------- Cartesian Forces: Max 0.012653733 RMS 0.003799079 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 0.31433 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.022211 -1.200240 -0.263387 2 1 0 -0.800565 -1.273281 -1.310516 3 1 0 -1.302627 -2.127993 0.201845 4 6 0 -1.412426 -0.013715 0.277918 5 1 0 -1.805886 -0.005877 1.279185 6 6 0 -0.931397 1.213392 -0.250214 7 1 0 -1.301644 2.123027 0.193782 8 1 0 -0.841372 1.282418 -1.321276 9 6 0 1.022661 -1.199871 0.263374 10 1 0 0.801038 -1.273006 1.310500 11 1 0 1.303430 -2.127515 -0.201867 12 6 0 1.412430 -0.013194 -0.277918 13 1 0 1.805891 -0.005197 -1.279183 14 6 0 0.930942 1.213729 0.250228 15 1 0 1.300852 2.123505 -0.193761 16 1 0 0.840897 1.282711 1.321290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072819 0.000000 3 H 1.075082 1.808269 0.000000 4 C 1.361293 2.117546 2.118493 0.000000 5 H 2.102422 3.053446 2.432552 1.075829 0.000000 6 C 2.415376 2.706455 3.392200 1.419896 2.142524 7 H 3.366182 3.748185 4.251027 2.141265 2.442251 8 H 2.704703 2.556047 3.763450 2.136232 3.058167 9 C 2.111630 2.409704 2.504428 2.708657 3.233909 10 H 2.409700 3.071622 2.526959 2.747993 2.898732 11 H 2.504442 2.526977 2.637141 3.474797 4.045084 12 C 2.708647 2.747986 3.474778 2.879022 3.575218 13 H 3.233903 2.898729 4.045070 3.575221 4.426080 14 C 3.147356 3.408703 4.019735 2.645517 3.168030 15 H 4.055706 4.147439 5.000984 3.485982 4.044213 16 H 3.485315 4.019191 4.180999 2.801216 2.944094 6 7 8 9 10 6 C 0.000000 7 H 1.077799 0.000000 8 H 1.077053 1.792727 0.000000 9 C 3.147372 4.055722 3.485325 0.000000 10 H 3.408715 4.147454 4.019198 1.072818 0.000000 11 H 4.019757 5.001004 4.181016 1.075083 1.808269 12 C 2.645526 3.485991 2.801219 1.361293 2.117546 13 H 3.168041 4.044222 2.944100 2.102422 3.053446 14 C 1.928406 2.411317 2.369692 2.415377 2.706456 15 H 2.411312 2.631192 2.562780 3.366184 3.748187 16 H 2.369695 2.562789 3.132600 2.704707 2.556051 11 12 13 14 15 11 H 0.000000 12 C 2.118494 0.000000 13 H 2.432552 1.075829 0.000000 14 C 3.392203 1.419897 2.142525 0.000000 15 H 4.251028 2.141265 2.442250 1.077800 0.000000 16 H 3.763454 2.136232 3.058167 1.077052 1.792728 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5881526 4.0313191 2.4697026 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7490903704 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) = -231.623968573 A.U. after 10 cycles Convg = 0.7506D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D+01 3.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.73D-01 2.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-09 8.18D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-12 4.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-14 2.49D-08. Inverted reduced A of dimension 317 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 -0.022714336 0.001872513 -0.003948808 2 1 0.000828993 0.000257744 0.000667146 3 1 -0.000352218 0.000021009 -0.000008001 4 6 -0.000001870 -0.005629368 0.000715406 5 1 -0.000169382 -0.000212727 -0.000037806 6 6 0.022869810 0.003807647 0.003327065 7 1 0.000086086 -0.000249173 -0.000248521 8 1 -0.000532009 0.000130866 0.000228910 9 6 0.022713564 0.001881243 0.003948240 10 1 -0.000829058 0.000257494 -0.000666823 11 1 0.000351300 0.000022015 0.000008131 12 6 0.000003970 -0.005628645 -0.000714906 13 1 0.000169351 -0.000212608 0.000037682 14 6 -0.022869742 0.003801073 -0.003328203 15 1 -0.000086014 -0.000250086 0.000249181 16 1 0.000531556 0.000131005 -0.000228692 ------------------------------------------------------------------- Cartesian Forces: Max 0.022869810 RMS 0.006824250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.62857 # 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 -1.045176 -1.198308 -0.267090 2 1 0 -0.790314 -1.270649 -1.305948 3 1 0 -1.308489 -2.128829 0.201708 4 6 0 -1.412358 -0.019295 0.278618 5 1 0 -1.808415 -0.008030 1.278773 6 6 0 -0.908333 1.217061 -0.246567 7 1 0 -1.300505 2.121493 0.191440 8 1 0 -0.846660 1.284057 -1.320983 9 6 0 1.045624 -1.197930 0.267077 10 1 0 0.790786 -1.270378 1.305933 11 1 0 1.309287 -2.128347 -0.201731 12 6 0 1.412364 -0.018774 -0.278618 13 1 0 1.808419 -0.007350 -1.278772 14 6 0 0.907878 1.217390 0.246581 15 1 0 1.299715 2.121971 -0.191416 16 1 0 0.846181 1.284351 1.320997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072107 0.000000 3 H 1.074697 1.810526 0.000000 4 C 1.350071 2.112742 2.113489 0.000000 5 H 2.094991 3.051478 2.430593 1.075777 0.000000 6 C 2.419330 2.706459 3.399420 1.434726 2.153522 7 H 3.361030 3.742873 4.250341 2.145480 2.444409 8 H 2.704115 2.555372 3.765589 2.139501 3.058299 9 C 2.157957 2.418752 2.532329 2.725984 3.253449 10 H 2.418750 3.053163 2.522540 2.733940 2.889655 11 H 2.532338 2.522551 2.648681 3.476519 4.050642 12 C 2.725975 2.733933 3.476505 2.879161 3.577569 13 H 3.253442 2.889650 4.050631 3.577571 4.429732 14 C 3.148630 3.388885 4.013910 2.629432 3.153620 15 H 4.065525 4.137666 5.002657 3.487305 4.044606 16 H 3.501835 4.013351 4.188701 2.808389 2.952781 6 7 8 9 10 6 C 0.000000 7 H 1.078724 0.000000 8 H 1.078267 1.787371 0.000000 9 C 3.148644 4.065539 3.501847 0.000000 10 H 3.388896 4.137679 4.013360 1.072107 0.000000 11 H 4.013926 5.002672 4.188715 1.074697 1.810526 12 C 2.629439 3.487313 2.808395 1.350071 2.112742 13 H 3.153628 4.044614 2.952788 2.094991 3.051478 14 C 1.881971 2.386922 2.353742 2.419332 2.706461 15 H 2.386919 2.628255 2.566115 3.361030 3.742873 16 H 2.353743 2.566119 3.137796 2.704117 2.555375 11 12 13 14 15 11 H 0.000000 12 C 2.113489 0.000000 13 H 2.430592 1.075777 0.000000 14 C 3.399421 1.434727 2.153523 0.000000 15 H 4.250341 2.145479 2.444407 1.078724 0.000000 16 H 3.765591 2.139501 3.058298 1.078267 1.787370 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5848288 4.0271848 2.4668029 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7260761264 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) = -231.628960606 A.U. after 11 cycles Convg = 0.3461D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D+01 2.91D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-01 2.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-05 1.69D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-09 9.11D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-12 4.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-14 2.35D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 59.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029263492 0.001582521 -0.005345787 2 1 0.000919107 0.000294204 0.000776714 3 1 -0.000881531 -0.000032847 -0.000126630 4 6 0.000097445 -0.006008353 0.001182914 5 1 -0.000318038 -0.000202512 -0.000059575 6 6 0.029339888 0.004490141 0.004754518 7 1 0.000286907 -0.000272022 -0.000263531 8 1 -0.000356224 0.000147681 0.000299888 9 6 0.029262277 0.001594008 0.005345844 10 1 -0.000919139 0.000293880 -0.000776662 11 1 0.000881273 -0.000032433 0.000126524 12 6 -0.000095256 -0.006007839 -0.001182896 13 1 0.000318064 -0.000202358 0.000059557 14 6 -0.029340774 0.004480197 -0.004754700 15 1 -0.000286540 -0.000272086 0.000263677 16 1 0.000356034 0.000147817 -0.000299855 ------------------------------------------------------------------- Cartesian Forces: Max 0.029340774 RMS 0.008735557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.94280 # 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 -1.068322 -1.197148 -0.271145 2 1 0 -0.781857 -1.268329 -1.301221 3 1 0 -1.318892 -2.129645 0.200090 4 6 0 -1.412207 -0.023768 0.279569 5 1 0 -1.811896 -0.009418 1.278186 6 6 0 -0.885282 1.220384 -0.242599 7 1 0 -1.297255 2.119941 0.189529 8 1 0 -0.848700 1.285357 -1.319449 9 6 0 1.068770 -1.196761 0.271132 10 1 0 0.782329 -1.268061 1.301207 11 1 0 1.319688 -2.129159 -0.200114 12 6 0 1.412215 -0.023246 -0.279569 13 1 0 1.811901 -0.008736 -1.278185 14 6 0 0.884827 1.220705 0.242613 15 1 0 1.296468 2.120419 -0.189505 16 1 0 0.848220 1.285652 1.319463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071534 0.000000 3 H 1.074430 1.812238 0.000000 4 C 1.341030 2.108357 2.109441 0.000000 5 H 2.089027 3.049456 2.429137 1.075729 0.000000 6 C 2.424620 2.706487 3.406859 1.448525 2.164212 7 H 3.356741 3.737425 4.249654 2.148677 2.446262 8 H 2.703702 2.554626 3.767269 2.142011 3.058087 9 C 2.204819 2.429451 2.564420 2.744308 3.274473 10 H 2.429450 3.036331 2.523869 2.721763 2.883525 11 H 2.564427 2.523877 2.668758 3.482243 4.060233 12 C 2.744300 2.721756 3.482231 2.879236 3.580738 13 H 3.274467 2.883519 4.060224 3.580740 4.434742 14 C 3.150357 3.369947 4.010365 2.612746 3.139734 15 H 4.074941 4.127827 5.005490 3.486329 4.043791 16 H 3.516741 4.005990 4.196859 2.811671 2.958907 6 7 8 9 10 6 C 0.000000 7 H 1.079657 0.000000 8 H 1.079428 1.781782 0.000000 9 C 3.150370 4.074953 3.516752 0.000000 10 H 3.369958 4.127838 4.005999 1.071534 0.000000 11 H 4.010379 5.005503 4.196872 1.074430 1.812238 12 C 2.612753 3.486335 2.811677 1.341030 2.108358 13 H 3.139740 4.043797 2.958914 2.089026 3.049455 14 C 1.835406 2.360704 2.334380 2.424621 2.706489 15 H 2.360702 2.621272 2.564341 3.356741 3.737426 16 H 2.334380 2.564342 3.137418 2.703703 2.554628 11 12 13 14 15 11 H 0.000000 12 C 2.109441 0.000000 13 H 2.429137 1.075729 0.000000 14 C 3.406861 1.448526 2.164212 0.000000 15 H 4.249654 2.148676 2.446261 1.079657 0.000000 16 H 3.767271 2.142011 3.058086 1.079428 1.781781 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5806360 4.0209200 2.4627704 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6924851088 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) = -231.634825802 A.U. after 11 cycles Convg = 0.3005D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D+01 2.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-01 1.99D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-05 1.79D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-09 8.78D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-12 4.81D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-14 2.44D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 58.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032454758 0.000850658 -0.006279010 2 1 0.000771457 0.000260176 0.000795758 3 1 -0.001563595 -0.000067945 -0.000311140 4 6 0.000270605 -0.005137443 0.001605509 5 1 -0.000464412 -0.000111968 -0.000087478 6 6 0.031995849 0.004343740 0.005674468 7 1 0.000570671 -0.000261623 -0.000221028 8 1 -0.000003183 0.000123318 0.000399199 9 6 0.032453871 0.000863192 0.006279008 10 1 -0.000771531 0.000259912 -0.000795725 11 1 0.001563486 -0.000067310 0.000311083 12 6 -0.000268769 -0.005137126 -0.001605522 13 1 0.000464405 -0.000111769 0.000087462 14 6 -0.031996748 0.004332653 -0.005674511 15 1 -0.000570430 -0.000261796 0.000221114 16 1 0.000003079 0.000123330 -0.000399187 ------------------------------------------------------------------- Cartesian Forces: Max 0.032454758 RMS 0.009578542 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.25702 # 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 -1.091714 -1.196645 -0.275536 2 1 0 -0.775785 -1.266591 -1.296591 3 1 0 -1.334773 -2.130391 0.196791 4 6 0 -1.411933 -0.027116 0.280740 5 1 0 -1.816348 -0.009787 1.277368 6 6 0 -0.862579 1.223221 -0.238376 7 1 0 -1.291657 2.118503 0.188145 8 1 0 -0.847431 1.286254 -1.316887 9 6 0 1.092160 -1.196249 0.275523 10 1 0 0.776257 -1.266325 1.296576 11 1 0 1.335569 -2.129898 -0.196815 12 6 0 1.411942 -0.026593 -0.280740 13 1 0 1.816352 -0.009103 -1.277367 14 6 0 0.862123 1.223534 0.238389 15 1 0 1.290872 2.118978 -0.188120 16 1 0 0.846951 1.286548 1.316901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071100 0.000000 3 H 1.074268 1.813506 0.000000 4 C 1.334085 2.104508 2.106364 0.000000 5 H 2.084524 3.047555 2.428276 1.075695 0.000000 6 C 2.430975 2.706754 3.414535 1.461032 2.174273 7 H 3.353384 3.732214 4.249121 2.150981 2.447718 8 H 2.703493 2.553931 3.768578 2.143831 3.057561 9 C 2.252325 2.442480 2.601697 2.763582 3.297090 10 H 2.442479 3.022143 2.532308 2.712147 2.881120 11 H 2.601703 2.532316 2.699195 3.492638 4.074637 12 C 2.763574 2.712139 3.492627 2.879155 3.584667 13 H 3.297085 2.881115 4.074628 3.584668 4.441079 14 C 3.152596 3.352556 4.009601 2.595621 3.126462 15 H 4.083836 4.118478 5.009921 3.482916 4.041548 16 H 3.529947 3.997766 4.205953 2.811032 2.962298 6 7 8 9 10 6 C 0.000000 7 H 1.080535 0.000000 8 H 1.080458 1.776259 0.000000 9 C 3.152608 4.083846 3.529958 0.000000 10 H 3.352566 4.118488 3.997776 1.071100 0.000000 11 H 4.009613 5.009932 4.205965 1.074268 1.813507 12 C 2.595627 3.482921 2.811039 1.334085 2.104508 13 H 3.126467 4.041553 2.962305 2.084523 3.047555 14 C 1.789386 2.332866 2.312010 2.430977 2.706757 15 H 2.332865 2.609796 2.557320 3.353384 3.732216 16 H 2.312010 2.557320 3.131736 2.703494 2.553933 11 12 13 14 15 11 H 0.000000 12 C 2.106364 0.000000 13 H 2.428275 1.075695 0.000000 14 C 3.414537 1.461032 2.174273 0.000000 15 H 4.249121 2.150980 2.447717 1.080535 0.000000 16 H 3.768579 2.143831 3.057560 1.080458 1.776259 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5760573 4.0117932 2.4575313 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6461229255 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) = -231.640976298 A.U. after 11 cycles Convg = 0.2396D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-01 1.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-03 2.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-05 1.78D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-09 7.96D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-12 4.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-14 2.19D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 57.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033122451 0.000152077 -0.006708344 2 1 0.000468959 0.000168076 0.000741202 3 1 -0.002273778 -0.000072548 -0.000511208 4 6 0.000472935 -0.003719495 0.001863881 5 1 -0.000581837 0.000025488 -0.000119694 6 6 0.031396269 0.003594269 0.006000995 7 1 0.000840392 -0.000223588 -0.000152560 8 1 0.000370494 0.000074508 0.000465610 9 6 0.033121896 0.000164763 0.006708316 10 1 -0.000469022 0.000167929 -0.000741185 11 1 0.002273730 -0.000071665 0.000511178 12 6 -0.000471637 -0.003719333 -0.001863908 13 1 0.000581784 0.000025723 0.000119681 14 6 -0.031396981 0.003583269 -0.006000973 15 1 -0.000840218 -0.000223862 0.000152608 16 1 -0.000370535 0.000074389 -0.000465600 ------------------------------------------------------------------- Cartesian Forces: Max 0.033122451 RMS 0.009578627 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= -0.0033153461 Current lowest Hessian eigenvalue = 0.0004399999 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.57121 # 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 -1.115500 -1.196606 -0.280213 2 1 0 -0.772561 -1.265708 -1.292252 3 1 0 -1.356890 -2.130900 0.191720 4 6 0 -1.411528 -0.029422 0.282070 5 1 0 -1.821757 -0.008940 1.276247 6 6 0 -0.840708 1.225454 -0.234047 7 1 0 -1.283900 2.117263 0.187260 8 1 0 -0.843224 1.286671 -1.313629 9 6 0 1.115946 -1.196201 0.280200 10 1 0 0.773033 -1.265443 1.292238 11 1 0 1.357685 -2.130399 -0.191745 12 6 0 1.411538 -0.028900 -0.282070 13 1 0 1.821760 -0.008254 -1.276247 14 6 0 0.840251 1.225759 0.234060 15 1 0 1.283116 2.117736 -0.187235 16 1 0 0.842744 1.286964 1.313643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070796 0.000000 3 H 1.074196 1.814434 0.000000 4 C 1.328952 2.101231 2.104129 0.000000 5 H 2.081326 3.045893 2.427965 1.075684 0.000000 6 C 2.438035 2.707458 3.422402 1.472048 2.183386 7 H 3.350913 3.727588 4.248793 2.152565 2.448658 8 H 2.703469 2.553446 3.769578 2.145070 3.056729 9 C 2.300743 2.458434 2.645073 2.783793 3.321415 10 H 2.458434 3.011386 2.548867 2.705641 2.883051 11 H 2.645079 2.548874 2.741526 3.508155 4.094440 12 C 2.783786 2.705634 3.508144 2.878881 3.589282 13 H 3.321409 2.883045 4.094431 3.589283 4.448645 14 C 3.155518 3.337394 4.012030 2.578429 3.113988 15 H 4.092294 4.110300 5.016388 3.477304 4.037916 16 H 3.541640 3.989490 4.216502 2.806912 2.963162 6 7 8 9 10 6 C 0.000000 7 H 1.081315 0.000000 8 H 1.081319 1.771086 0.000000 9 C 3.155528 4.092303 3.541651 0.000000 10 H 3.337404 4.110310 3.989500 1.070796 0.000000 11 H 4.012041 5.016399 4.216514 1.074196 1.814434 12 C 2.578434 3.477308 2.806918 1.328952 2.101231 13 H 3.113993 4.037920 2.963169 2.081325 3.045893 14 C 1.744920 2.304124 2.287605 2.438037 2.707461 15 H 2.304124 2.594189 2.545733 3.350913 3.727590 16 H 2.287604 2.545731 3.121705 2.703470 2.553448 11 12 13 14 15 11 H 0.000000 12 C 2.104129 0.000000 13 H 2.427964 1.075684 0.000000 14 C 3.422404 1.472049 2.183386 0.000000 15 H 4.248793 2.152564 2.448657 1.081315 0.000000 16 H 3.769579 2.145070 3.056729 1.081319 1.771086 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5717502 3.9986199 2.4508950 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5822341778 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) = -231.646982296 A.U. after 11 cycles Convg = 0.1850D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-05 1.86D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-09 7.31D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-14 2.28D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 56.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032137816 -0.000255198 -0.006671484 2 1 0.000104735 0.000042174 0.000639864 3 1 -0.002897299 -0.000033723 -0.000684463 4 6 0.000609412 -0.002294109 0.001918560 5 1 -0.000657720 0.000173573 -0.000153931 6 6 0.028266771 0.002526367 0.005703363 7 1 0.001005279 -0.000173636 -0.000090455 8 1 0.000642272 0.000012979 0.000471641 9 6 0.032137480 -0.000242943 0.006671443 10 1 -0.000104762 0.000042165 -0.000639856 11 1 0.002897263 -0.000032618 0.000684450 12 6 -0.000608640 -0.002294057 -0.001918592 13 1 0.000657620 0.000173831 0.000153921 14 6 -0.028267174 0.002516407 -0.005703308 15 1 -0.001005156 -0.000173976 0.000090480 16 1 -0.000642264 0.000012763 -0.000471632 ------------------------------------------------------------------- Cartesian Forces: Max 0.032137816 RMS 0.008981641 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 1.88538 # 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 -1.139940 -1.196802 -0.285120 2 1 0 -0.772550 -1.265918 -1.288340 3 1 0 -1.385835 -2.130886 0.184893 4 6 0 -1.411053 -0.030828 0.283489 5 1 0 -1.828107 -0.006752 1.274751 6 6 0 -0.820318 1.226988 -0.229849 7 1 0 -1.274617 2.116231 0.186711 8 1 0 -0.836836 1.286502 -1.310088 9 6 0 1.140386 -1.196387 0.285107 10 1 0 0.773021 -1.265652 1.288325 11 1 0 1.386630 -2.130374 -0.184918 12 6 0 1.411063 -0.030306 -0.283489 13 1 0 1.828109 -0.006063 -1.274751 14 6 0 0.819861 1.227286 0.229862 15 1 0 1.273834 2.116701 -0.186686 16 1 0 0.836356 1.286793 1.310103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070608 0.000000 3 H 1.074193 1.815132 0.000000 4 C 1.325260 2.098518 2.102523 0.000000 5 H 2.079181 3.044525 2.428032 1.075693 0.000000 6 C 2.445397 2.708738 3.430326 1.481413 2.191249 7 H 3.349171 3.723812 4.248573 2.153565 2.448926 8 H 2.703559 2.553322 3.770267 2.145827 3.055572 9 C 2.350541 2.477881 2.695389 2.805061 3.347622 10 H 2.477880 3.004662 2.574267 2.702714 2.889789 11 H 2.695394 2.574273 2.797020 3.529097 4.120065 12 C 2.805054 2.702707 3.529087 2.878507 3.594564 13 H 3.347617 2.889783 4.120057 3.594564 4.457340 14 C 3.159466 3.325172 4.018013 2.561777 3.102640 15 H 4.100646 4.104076 5.025326 3.470095 4.033223 16 H 3.552284 3.982061 4.229037 2.800161 2.962072 6 7 8 9 10 6 C 0.000000 7 H 1.081972 0.000000 8 H 1.082004 1.766497 0.000000 9 C 3.159475 4.100654 3.552294 0.000000 10 H 3.325182 4.104085 3.982070 1.070608 0.000000 11 H 4.018024 5.025336 4.229048 1.074193 1.815132 12 C 2.561781 3.470099 2.800167 1.325260 2.098518 13 H 3.102644 4.033226 2.962078 2.079180 3.044525 14 C 1.703385 2.275725 2.262653 2.445399 2.708741 15 H 2.275725 2.575661 2.531046 3.349172 3.723813 16 H 2.262652 2.531044 3.108854 2.703559 2.553324 11 12 13 14 15 11 H 0.000000 12 C 2.102522 0.000000 13 H 2.428032 1.075693 0.000000 14 C 3.430327 1.481413 2.191249 0.000000 15 H 4.248573 2.153565 2.448925 1.081972 0.000000 16 H 3.770267 2.145826 3.055572 1.082004 1.766497 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5684323 3.9796531 2.4424793 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4893765254 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) = -231.652555283 A.U. after 11 cycles Convg = 0.1611D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D+01 2.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-05 1.92D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-09 7.25D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-12 3.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-14 2.62D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 55.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030173159 -0.000333742 -0.006261491 2 1 -0.000251720 -0.000090491 0.000518296 3 1 -0.003349614 0.000052749 -0.000803597 4 6 0.000563944 -0.001137916 0.001788874 5 1 -0.000690028 0.000302527 -0.000184626 6 6 0.023362005 0.001387262 0.004841026 7 1 0.001015460 -0.000128648 -0.000056996 8 1 0.000753387 -0.000053890 0.000415602 9 6 0.030172910 -0.000322267 0.006261448 10 1 0.000251739 -0.000090366 -0.000518294 11 1 0.003349556 0.000054013 0.000803593 12 6 -0.000563587 -0.001137893 -0.001788910 13 1 0.000689887 0.000302794 0.000184617 14 6 -0.023362068 0.001379012 -0.004840955 15 1 -0.001015374 -0.000128997 0.000057006 16 1 -0.000753339 -0.000054147 -0.000415594 ------------------------------------------------------------------- Cartesian Forces: Max 0.030173159 RMS 0.008011127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 2.19950 # 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 -1.165339 -1.197013 -0.290191 2 1 0 -0.776094 -1.267404 -1.284951 3 1 0 -1.421946 -2.129958 0.176446 4 6 0 -1.410679 -0.031486 0.284918 5 1 0 -1.835378 -0.003174 1.272841 6 6 0 -0.802243 1.227753 -0.226099 7 1 0 -1.264847 2.115337 0.186206 8 1 0 -0.829314 1.285597 -1.306732 9 6 0 1.165785 -1.196589 0.290178 10 1 0 0.776566 -1.267137 1.284936 11 1 0 1.422740 -2.129432 -0.176471 12 6 0 1.410689 -0.030964 -0.284918 13 1 0 1.835378 -0.002483 -1.272841 14 6 0 0.801786 1.228044 0.226113 15 1 0 1.264064 2.115804 -0.186180 16 1 0 0.828835 1.285885 1.306746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070520 0.000000 3 H 1.074236 1.815710 0.000000 4 C 1.322646 2.096349 2.101303 0.000000 5 H 2.077805 3.043462 2.428213 1.075715 0.000000 6 C 2.452639 2.710657 3.438066 1.488965 2.197583 7 H 3.347913 3.721038 4.248212 2.154034 2.448341 8 H 2.703630 2.553649 3.770549 2.146169 3.054061 9 C 2.402283 2.501387 2.753263 2.827659 3.375921 10 H 2.501387 3.002511 2.608958 2.703869 2.901723 11 H 2.753269 2.608964 2.866493 3.555631 4.151723 12 C 2.827652 2.703862 3.555622 2.878338 3.600602 13 H 3.375916 2.901717 4.151715 3.600603 4.467096 14 C 3.164973 3.316668 4.027856 2.546542 3.092923 15 H 4.109449 4.100688 5.037126 3.462231 4.028071 16 H 3.562544 3.976428 4.244004 2.791957 2.959874 6 7 8 9 10 6 C 0.000000 7 H 1.082499 0.000000 8 H 1.082518 1.762674 0.000000 9 C 3.164981 4.109457 3.562553 0.000000 10 H 3.316676 4.100696 3.976436 1.070520 0.000000 11 H 4.027866 5.037134 4.244014 1.074236 1.815710 12 C 2.546546 3.462233 2.791962 1.322647 2.096349 13 H 3.092926 4.028073 2.959879 2.077804 3.043461 14 C 1.666554 2.249411 2.239065 2.452641 2.710660 15 H 2.249412 2.556182 2.515376 3.347913 3.721039 16 H 2.239064 2.515374 3.095113 2.703631 2.553650 11 12 13 14 15 11 H 0.000000 12 C 2.101303 0.000000 13 H 2.428212 1.075715 0.000000 14 C 3.438067 1.488966 2.197583 0.000000 15 H 4.248212 2.154034 2.448340 1.082499 0.000000 16 H 3.770550 2.146169 3.054061 1.082518 1.762674 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5667915 3.9526581 2.4316986 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3467706249 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) = -231.657530361 A.U. after 11 cycles Convg = 0.1698D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-05 1.91D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-09 7.47D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-12 4.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-14 2.69D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 55.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027684992 -0.000177258 -0.005588879 2 1 -0.000558570 -0.000205924 0.000395097 3 1 -0.003578282 0.000178351 -0.000856401 4 6 0.000240389 -0.000337389 0.001524038 5 1 -0.000683448 0.000392770 -0.000204371 6 6 0.017542022 0.000365206 0.003587911 7 1 0.000875071 -0.000098161 -0.000059996 8 1 0.000709099 -0.000120458 0.000313862 9 6 0.027684735 -0.000166746 0.005588841 10 1 0.000558632 -0.000205685 -0.000395097 11 1 0.003578181 0.000179694 0.000856402 12 6 -0.000240308 -0.000337284 -0.001524077 13 1 0.000683281 0.000393031 0.000204365 14 6 -0.017541781 0.000359015 -0.003587835 15 1 -0.000875010 -0.000098464 0.000059998 16 1 -0.000709020 -0.000120699 -0.000313856 ------------------------------------------------------------------- Cartesian Forces: Max 0.027684992 RMS 0.006883164 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 2.51352 # 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 -1.191880 -1.197054 -0.295321 2 1 0 -0.783509 -1.270241 -1.282174 3 1 0 -1.464905 -2.127700 0.166717 4 6 0 -1.410729 -0.031552 0.286267 5 1 0 -1.843502 0.001713 1.270554 6 6 0 -0.787386 1.227721 -0.223146 7 1 0 -1.255874 2.114468 0.185351 8 1 0 -0.821832 1.283777 -1.304026 9 6 0 1.192325 -1.196620 0.295307 10 1 0 0.783981 -1.269971 1.282159 11 1 0 1.465698 -2.127158 -0.166741 12 6 0 1.410739 -0.031030 -0.286267 13 1 0 1.843500 0.002407 -1.270554 14 6 0 0.786929 1.228007 0.223160 15 1 0 1.255092 2.114931 -0.185326 16 1 0 0.821354 1.284063 1.304040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070515 0.000000 3 H 1.074301 1.816265 0.000000 4 C 1.320808 2.094699 2.100253 0.000000 5 H 2.076925 3.042675 2.428207 1.075742 0.000000 6 C 2.459341 2.713185 3.445268 1.494599 2.202185 7 H 3.346837 3.719276 4.247355 2.153965 2.446774 8 H 2.703506 2.554399 3.770252 2.146141 3.052205 9 C 2.456272 2.529385 2.818566 2.851904 3.406369 10 H 2.529385 3.005467 2.652810 2.709656 2.919072 11 H 2.818571 2.652815 2.949513 3.587563 4.189118 12 C 2.851898 2.709650 3.587554 2.878971 3.607610 13 H 3.406365 2.919066 4.189111 3.607610 4.477858 14 C 3.172606 3.312635 4.041622 2.533806 3.085450 15 H 4.119346 4.101019 5.051953 3.454908 4.023252 16 H 3.573095 3.973482 4.261526 2.783684 2.957532 6 7 8 9 10 6 C 0.000000 7 H 1.082899 0.000000 8 H 1.082880 1.759739 0.000000 9 C 3.172614 4.119353 3.573103 0.000000 10 H 3.312643 4.101027 3.973490 1.070515 0.000000 11 H 4.041631 5.051961 4.261536 1.074301 1.816265 12 C 2.533809 3.454910 2.783689 1.320808 2.094699 13 H 3.085452 4.023254 2.957537 2.076925 3.042675 14 C 1.636354 2.227170 2.218901 2.459343 2.713187 15 H 2.227170 2.538178 2.501184 3.346837 3.719277 16 H 2.218900 2.501182 3.082543 2.703507 2.554401 11 12 13 14 15 11 H 0.000000 12 C 2.100253 0.000000 13 H 2.428206 1.075742 0.000000 14 C 3.445270 1.494600 2.202185 0.000000 15 H 4.247354 2.153964 2.446773 1.082899 0.000000 16 H 3.770252 2.146141 3.052205 1.082880 1.759739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5673931 3.9155211 2.4179245 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1275635256 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) = -231.661861756 A.U. after 11 cycles Convg = 0.1847D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-03 2.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-05 1.83D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 3.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-14 2.56D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 54.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024982810 0.000076426 -0.004765414 2 1 -0.000793842 -0.000286032 0.000281286 3 1 -0.003566224 0.000319701 -0.000843201 4 6 -0.000382910 0.000129230 0.001184930 5 1 -0.000647607 0.000436022 -0.000207004 6 6 0.011848586 -0.000416449 0.002230203 7 1 0.000642162 -0.000082272 -0.000092902 8 1 0.000565306 -0.000180180 0.000195216 9 6 0.024982503 0.000085901 0.004765383 10 1 0.000793936 -0.000285707 -0.000281287 11 1 0.003566071 0.000321035 0.000843205 12 6 0.000382842 0.000129533 -0.001184970 13 1 0.000647430 0.000436268 0.000206998 14 6 -0.011848122 -0.000420612 -0.002230131 15 1 -0.000642115 -0.000082494 0.000092899 16 1 -0.000565205 -0.000180371 -0.000195212 ------------------------------------------------------------------- Cartesian Forces: Max 0.024982810 RMS 0.005808546 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 2.82743 # 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 -1.219422 -1.196806 -0.300341 2 1 0 -0.794894 -1.274292 -1.280090 3 1 0 -1.513205 -2.123843 0.156317 4 6 0 -1.411638 -0.031183 0.287438 5 1 0 -1.852311 0.007651 1.268036 6 6 0 -0.776295 1.226936 -0.221236 7 1 0 -1.248785 2.113525 0.183758 8 1 0 -0.815349 1.280920 -1.302306 9 6 0 1.219867 -1.196362 0.300327 10 1 0 0.795368 -1.274017 1.280076 11 1 0 1.513996 -2.123284 -0.156341 12 6 0 1.411649 -0.030660 -0.287439 13 1 0 1.852308 0.008349 -1.268036 14 6 0 0.775839 1.227219 0.221249 15 1 0 1.248004 2.113986 -0.183733 16 1 0 0.814873 1.281204 1.302320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070578 0.000000 3 H 1.074357 1.816858 0.000000 4 C 1.319511 2.093523 2.099222 0.000000 5 H 2.076312 3.042114 2.427793 1.075766 0.000000 6 C 2.465187 2.716185 3.451566 1.498424 2.205085 7 H 3.345670 3.718356 4.245699 2.153380 2.444301 8 H 2.703024 2.555391 3.769217 2.145801 3.050109 9 C 2.512156 2.561846 2.889748 2.877955 3.438660 10 H 2.561846 3.013865 2.704542 2.720449 2.941602 11 H 2.889752 2.704547 3.043305 3.623971 4.231047 12 C 2.877950 2.720443 3.623963 2.881221 3.615855 13 H 3.438656 2.941596 4.231040 3.615855 4.489528 14 C 3.182612 3.313424 4.058763 2.524483 3.080630 15 H 4.130755 4.105589 5.069429 3.449268 4.019482 16 H 3.584328 3.973758 4.281077 2.776634 2.955839 6 7 8 9 10 6 C 0.000000 7 H 1.083193 0.000000 8 H 1.083122 1.757692 0.000000 9 C 3.182619 4.130761 3.584336 0.000000 10 H 3.313431 4.105596 3.973765 1.070578 0.000000 11 H 4.058770 5.069436 4.281085 1.074357 1.816858 12 C 2.524486 3.449270 2.776638 1.319511 2.093524 13 H 3.080632 4.019484 2.955843 2.076312 3.042114 14 C 1.613974 2.210441 2.203630 2.465189 2.716188 15 H 2.210441 2.523689 2.490508 3.345670 3.718358 16 H 2.203629 2.490507 3.072735 2.703025 2.555393 11 12 13 14 15 11 H 0.000000 12 C 2.099222 0.000000 13 H 2.427792 1.075766 0.000000 14 C 3.451567 1.498425 2.205085 0.000000 15 H 4.245699 2.153379 2.444301 1.083193 0.000000 16 H 3.769218 2.145801 3.050109 1.083122 1.757692 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5705383 3.8675393 2.4008735 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8123314208 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) = -231.665604304 A.U. after 11 cycles Convg = 0.1817D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-05 1.68D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-07 1.20D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 7.77D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-14 2.35D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022291767 0.000312166 -0.003903922 2 1 -0.000948767 -0.000322452 0.000184137 3 1 -0.003345169 0.000440730 -0.000774533 4 6 -0.001201838 0.000348989 0.000835390 5 1 -0.000595662 0.000437132 -0.000191500 6 6 0.007271951 -0.000920052 0.001072723 7 1 0.000405783 -0.000074621 -0.000138992 8 1 0.000401017 -0.000225930 0.000091094 9 6 0.022291410 0.000320611 0.003903899 10 1 0.000948876 -0.000322071 -0.000184137 11 1 0.003344971 0.000441975 0.000774539 12 6 0.001201710 0.000349570 -0.000835429 13 1 0.000595488 0.000437356 0.000191495 14 6 -0.007271357 -0.000922581 -0.001072659 15 1 -0.000405744 -0.000074759 0.000138988 16 1 -0.000400901 -0.000226063 -0.000091091 ------------------------------------------------------------------- Cartesian Forces: Max 0.022291767 RMS 0.004930393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 3.14132 # 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 -1.247563 -1.196235 -0.305061 2 1 0 -0.809954 -1.279195 -1.278718 3 1 0 -1.564373 -2.118438 0.146001 4 6 0 -1.413792 -0.030523 0.288358 5 1 0 -1.861577 0.014273 1.265499 6 6 0 -0.768685 1.225514 -0.220369 7 1 0 -1.243884 2.112489 0.181185 8 1 0 -0.810194 1.277039 -1.301629 9 6 0 1.248007 -1.195780 0.305047 10 1 0 0.810429 -1.278915 1.278703 11 1 0 1.565161 -2.117859 -0.146025 12 6 0 1.413802 -0.029999 -0.288358 13 1 0 1.861571 0.014974 -1.265499 14 6 0 0.768230 1.225794 0.220382 15 1 0 1.243103 2.112948 -0.181160 16 1 0 0.809719 1.277321 1.301644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070697 0.000000 3 H 1.074376 1.817498 0.000000 4 C 1.318583 2.092733 2.098173 0.000000 5 H 2.075814 3.041712 2.426945 1.075789 0.000000 6 C 2.470094 2.719444 3.456785 1.500865 2.206654 7 H 3.344264 3.717947 4.243194 2.152407 2.441269 8 H 2.702133 2.556337 3.767451 2.145253 3.047972 9 C 2.569066 2.598167 2.964132 2.905732 3.472205 10 H 2.598168 3.027548 2.761793 2.736134 2.968523 11 H 2.964136 2.761797 3.143130 3.663308 4.275620 12 C 2.905727 2.736128 3.663301 2.885809 3.625541 13 H 3.472201 2.968517 4.275614 3.625541 4.501975 14 C 3.194641 3.318574 4.078046 2.518764 3.078301 15 H 4.143605 4.114160 5.088574 3.445868 4.017001 16 H 3.596162 3.977107 4.301511 2.771499 2.955067 6 7 8 9 10 6 C 0.000000 7 H 1.083413 0.000000 8 H 1.083283 1.756360 0.000000 9 C 3.194647 4.143610 3.596169 0.000000 10 H 3.318581 4.114167 3.977114 1.070697 0.000000 11 H 4.078052 5.088580 4.301519 1.074376 1.817498 12 C 2.518767 3.445870 2.771502 1.318584 2.092733 13 H 3.078303 4.017003 2.955070 2.075813 3.041712 14 C 1.598865 2.199174 2.193300 2.470096 2.719446 15 H 2.199174 2.513244 2.483993 3.344264 3.717948 16 H 2.193300 2.483992 3.066129 2.702134 2.556339 11 12 13 14 15 11 H 0.000000 12 C 2.098173 0.000000 13 H 2.426944 1.075789 0.000000 14 C 3.456786 1.500865 2.206654 0.000000 15 H 4.243193 2.152406 2.441268 1.083413 0.000000 16 H 3.767451 2.145253 3.047972 1.083283 1.756360 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5761876 3.8102470 2.3808952 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4038028863 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) = -231.668857599 A.U. after 10 cycles Convg = 0.9556D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 7.78D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-12 3.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-14 2.15D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019760230 0.000480655 -0.003101964 2 1 -0.001027412 -0.000320281 0.000109053 3 1 -0.002994308 0.000510663 -0.000669077 4 6 -0.002014478 0.000435109 0.000527603 5 1 -0.000539428 0.000412317 -0.000163987 6 6 0.004240436 -0.001200171 0.000271222 7 1 0.000234135 -0.000068290 -0.000181502 8 1 0.000275644 -0.000254223 0.000018983 9 6 0.019759845 0.000488133 0.003101949 10 1 0.001027522 -0.000319873 -0.000109053 11 1 0.002994084 0.000511773 0.000669082 12 6 0.002014333 0.000435969 -0.000527639 13 1 0.000539266 0.000412519 0.000163983 14 6 -0.004239785 -0.001201620 -0.000271170 15 1 -0.000234101 -0.000068367 0.000181499 16 1 -0.000275523 -0.000254313 -0.000018981 ------------------------------------------------------------------- Cartesian Forces: Max 0.019760230 RMS 0.004261756 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 3.45534 # 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 -1.275937 -1.195366 -0.309350 2 1 0 -0.828115 -1.284525 -1.277982 3 1 0 -1.616096 -2.111798 0.136388 4 6 0 -1.417357 -0.029660 0.289002 5 1 0 -1.871109 0.021301 1.263113 6 6 0 -0.763609 1.223569 -0.220355 7 1 0 -1.240644 2.111408 0.177572 8 1 0 -0.806036 1.272238 -1.301829 9 6 0 1.276381 -1.194900 0.309337 10 1 0 0.828592 -1.284237 1.277968 11 1 0 1.616881 -2.111200 -0.136412 12 6 0 1.417367 -0.029134 -0.289002 13 1 0 1.871100 0.022006 -1.263113 14 6 0 0.763155 1.223847 0.220369 15 1 0 1.239864 2.111867 -0.177547 16 1 0 0.805564 1.272518 1.301843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070861 0.000000 3 H 1.074354 1.818169 0.000000 4 C 1.317914 2.092208 2.097162 0.000000 5 H 2.075367 3.041411 2.425830 1.075816 0.000000 6 C 2.474197 2.722733 3.461022 1.502469 2.207415 7 H 3.342619 3.717685 4.240062 2.151236 2.438121 8 H 2.700905 2.556969 3.765150 2.144619 3.046005 9 C 2.626234 2.637521 3.039249 2.935034 3.506498 10 H 2.637521 3.045908 2.822155 2.756139 2.998839 11 H 3.039253 2.822158 3.244466 3.704104 4.321146 12 C 2.935029 2.756134 3.704098 2.893051 3.636712 13 H 3.506494 2.998833 4.321140 3.636712 4.515079 14 C 3.207973 3.327029 4.098099 2.516073 3.077788 15 H 4.157453 4.125890 5.108268 3.444506 4.015485 16 H 3.608191 3.982822 4.321610 2.768192 2.954932 6 7 8 9 10 6 C 0.000000 7 H 1.083590 0.000000 8 H 1.083399 1.755482 0.000000 9 C 3.207979 4.157458 3.608197 0.000000 10 H 3.327036 4.125896 3.982828 1.070861 0.000000 11 H 4.098105 5.108273 4.321617 1.074354 1.818169 12 C 2.516075 3.444508 2.768195 1.317914 2.092208 13 H 3.077790 4.015486 2.954934 2.075367 3.041411 14 C 1.589102 2.191987 2.186730 2.474198 2.722735 15 H 2.191987 2.505799 2.480865 3.342619 3.717686 16 H 2.186729 2.480864 3.062084 2.700906 2.556970 11 12 13 14 15 11 H 0.000000 12 C 2.097161 0.000000 13 H 2.425829 1.075816 0.000000 14 C 3.461023 1.502469 2.207415 0.000000 15 H 4.240062 2.151236 2.438121 1.083590 0.000000 16 H 3.765151 2.144619 3.046005 1.083399 1.755482 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5841241 3.7464959 2.3587643 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9242111074 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) = -231.671709529 A.U. after 10 cycles Convg = 0.8825D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-01 1.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-03 2.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.89D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-07 1.15D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.68D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-12 3.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-14 1.99D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017451947 0.000588990 -0.002412060 2 1 -0.001045144 -0.000294130 0.000057095 3 1 -0.002601191 0.000526172 -0.000549190 4 6 -0.002642572 0.000473093 0.000286050 5 1 -0.000484080 0.000379043 -0.000133630 6 6 0.002513355 -0.001348717 -0.000213956 7 1 0.000139885 -0.000060671 -0.000213071 8 1 0.000204174 -0.000267919 -0.000023610 9 6 0.017451553 0.000595587 0.002412051 10 1 0.001045246 -0.000293718 -0.000057094 11 1 0.002600963 0.000527133 0.000549193 12 6 0.002642423 0.000474168 -0.000286081 13 1 0.000483932 0.000379224 0.000133626 14 6 -0.002512688 -0.001349554 0.000213997 15 1 -0.000139857 -0.000060715 0.000213069 16 1 -0.000204054 -0.000267986 0.000023611 ------------------------------------------------------------------- Cartesian Forces: Max 0.017451947 RMS 0.003737801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 3.76950 # 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 -1.304345 -1.194236 -0.313155 2 1 0 -0.848779 -1.289959 -1.277759 3 1 0 -1.666945 -2.104280 0.127833 4 6 0 -1.422267 -0.028618 0.289384 5 1 0 -1.880764 0.028632 1.260958 6 6 0 -0.760075 1.221162 -0.220995 7 1 0 -1.238284 2.110344 0.172928 8 1 0 -0.802298 1.266602 -1.302710 9 6 0 1.304788 -1.193759 0.313141 10 1 0 0.849258 -1.289663 1.277744 11 1 0 1.667727 -2.103664 -0.127857 12 6 0 1.422276 -0.028090 -0.289385 13 1 0 1.880752 0.029341 -1.260958 14 6 0 0.759622 1.221439 0.221009 15 1 0 1.237504 2.110802 -0.172903 16 1 0 0.801828 1.266882 1.302725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071058 0.000000 3 H 1.074304 1.818846 0.000000 4 C 1.317431 2.091843 2.096268 0.000000 5 H 2.074969 3.041178 2.424667 1.075850 0.000000 6 C 2.477675 2.725867 3.464486 1.503640 2.207772 7 H 3.340792 3.717294 4.236608 2.150016 2.435183 8 H 2.699444 2.557106 3.762568 2.143996 3.044348 9 C 2.683248 2.679192 3.113613 2.965628 3.541235 10 H 2.679192 3.068212 2.883951 2.779733 3.031700 11 H 3.113616 2.883954 3.344460 3.745392 4.366610 12 C 2.965623 2.779728 3.745387 2.902825 3.649227 13 H 3.541231 3.031695 4.366604 3.649226 4.528694 14 C 3.221921 3.337721 4.117926 2.515543 3.078299 15 H 4.171803 4.139862 5.127688 3.444591 4.014347 16 H 3.619963 3.990092 4.340501 2.766184 2.954878 6 7 8 9 10 6 C 0.000000 7 H 1.083746 0.000000 8 H 1.083492 1.754848 0.000000 9 C 3.221926 4.171807 3.619968 0.000000 10 H 3.337726 4.139867 3.990097 1.071058 0.000000 11 H 4.117932 5.127693 4.340506 1.074304 1.818846 12 C 2.515545 3.444592 2.766187 1.317431 2.091843 13 H 3.078300 4.014348 2.954881 2.074969 3.041178 14 C 1.582671 2.187257 2.182511 2.477676 2.725868 15 H 2.187257 2.499825 2.479905 3.340792 3.717294 16 H 2.182511 2.479905 3.059659 2.699444 2.557107 11 12 13 14 15 11 H 0.000000 12 C 2.096268 0.000000 13 H 2.424666 1.075850 0.000000 14 C 3.464487 1.503641 2.207772 0.000000 15 H 4.236607 2.150016 2.435182 1.083746 0.000000 16 H 3.762568 2.143996 3.044348 1.083492 1.754848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5941779 3.6790203 2.3352893 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4008104591 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) = -231.674220937 A.U. after 10 cycles Convg = 0.8190D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-09 7.49D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 3.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-14 1.86D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015374957 0.000658344 -0.001842579 2 1 -0.001021358 -0.000258468 0.000024251 3 1 -0.002224433 0.000505556 -0.000433036 4 6 -0.003012386 0.000499625 0.000109902 5 1 -0.000429258 0.000347054 -0.000106356 6 6 0.001605150 -0.001429838 -0.000502218 7 1 0.000098786 -0.000052981 -0.000235301 8 1 0.000172563 -0.000273177 -0.000047760 9 6 0.015374565 0.000664149 0.001842575 10 1 0.001021448 -0.000258068 -0.000024249 11 1 0.002224216 0.000506375 0.000433038 12 6 0.003012229 0.000500822 -0.000109927 13 1 0.000429123 0.000347213 0.000106352 14 6 -0.001604483 -0.001430358 0.000502248 15 1 -0.000098762 -0.000053012 0.000235300 16 1 -0.000172445 -0.000273235 0.000047760 ------------------------------------------------------------------- Cartesian Forces: Max 0.015374957 RMS 0.003300360 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 4.08373 # 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 -1.332692 -1.192867 -0.316465 2 1 0 -0.871470 -1.295323 -1.277927 3 1 0 -1.716280 -2.096150 0.120496 4 6 0 -1.428312 -0.027391 0.289536 5 1 0 -1.890383 0.036277 1.259062 6 6 0 -0.757386 1.218312 -0.222179 7 1 0 -1.236223 2.109324 0.167220 8 1 0 -0.798480 1.260140 -1.304164 9 6 0 1.333135 -1.192379 0.316452 10 1 0 0.871951 -1.295018 1.277912 11 1 0 1.717058 -2.095515 -0.120521 12 6 0 1.428322 -0.026861 -0.289536 13 1 0 1.890368 0.036989 -1.259062 14 6 0 0.756934 1.218588 0.222193 15 1 0 1.235443 2.109781 -0.167195 16 1 0 0.798013 1.260418 1.304178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071275 0.000000 3 H 1.074242 1.819510 0.000000 4 C 1.317086 2.091570 2.095535 0.000000 5 H 2.074633 3.040995 2.423611 1.075892 0.000000 6 C 2.480656 2.728732 3.467358 1.504583 2.207932 7 H 3.338820 3.716599 4.233043 2.148816 2.432605 8 H 2.697809 2.556640 3.759880 2.143433 3.043061 9 C 2.739930 2.722668 3.186555 2.997251 3.576196 10 H 2.722669 3.093837 2.946246 2.806239 3.066462 11 H 3.186557 2.946248 3.441788 3.786640 4.411510 12 C 2.997248 2.806234 3.786635 2.914735 3.662778 13 H 3.576192 3.066457 4.411505 3.662777 4.542579 14 C 3.236017 3.349897 4.136983 2.516407 3.079163 15 H 4.186297 4.155423 5.146387 3.445533 4.013030 16 H 3.631115 3.998281 4.357674 2.764864 2.954323 6 7 8 9 10 6 C 0.000000 7 H 1.083890 0.000000 8 H 1.083572 1.754338 0.000000 9 C 3.236021 4.186301 3.631119 0.000000 10 H 3.349901 4.155427 3.998285 1.071275 0.000000 11 H 4.136987 5.146391 4.357679 1.074242 1.819510 12 C 2.516408 3.445534 2.764866 1.317086 2.091570 13 H 3.079164 4.013031 2.954325 2.074632 3.040995 14 C 1.578174 2.183828 2.179634 2.480657 2.728733 15 H 2.183828 2.494186 2.480208 3.338820 3.716600 16 H 2.179634 2.480207 3.058143 2.697809 2.556640 11 12 13 14 15 11 H 0.000000 12 C 2.095535 0.000000 13 H 2.423611 1.075892 0.000000 14 C 3.467358 1.504584 2.207932 0.000000 15 H 4.233042 2.148815 2.432605 1.083890 0.000000 16 H 3.759880 2.143432 3.043060 1.083572 1.754338 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6062669 3.6098592 2.3111234 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8563490388 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) = -231.676435221 A.U. after 10 cycles Convg = 0.7651D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-01 1.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 7.23D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.88D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013517387 0.000701609 -0.001381296 2 1 -0.000973162 -0.000222327 0.000004616 3 1 -0.001889502 0.000468312 -0.000330111 4 6 -0.003138794 0.000520390 -0.000013373 5 1 -0.000373272 0.000318576 -0.000083584 6 6 0.001129740 -0.001468270 -0.000690766 7 1 0.000083225 -0.000046875 -0.000252524 8 1 0.000162706 -0.000274963 -0.000062384 9 6 0.013517003 0.000706705 0.001381295 10 1 0.000973240 -0.000221948 -0.000004614 11 1 0.001889303 0.000469005 0.000330113 12 6 0.003138630 0.000521621 0.000013354 13 1 0.000373150 0.000318714 0.000083581 14 6 -0.001129085 -0.001468630 0.000690788 15 1 -0.000083204 -0.000046901 0.000252523 16 1 -0.000162591 -0.000275019 0.000062383 ------------------------------------------------------------------- Cartesian Forces: Max 0.013517387 RMS 0.002918848 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.39800 # 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 -1.360934 -1.191272 -0.319294 2 1 0 -0.895859 -1.300548 -1.278400 3 1 0 -1.763914 -2.087563 0.114441 4 6 0 -1.435229 -0.025967 0.289487 5 1 0 -1.899751 0.044269 1.257438 6 6 0 -0.755134 1.215032 -0.223885 7 1 0 -1.234173 2.108347 0.160339 8 1 0 -0.794234 1.252790 -1.306165 9 6 0 1.361376 -1.190774 0.319280 10 1 0 0.896342 -1.300233 1.278386 11 1 0 1.764689 -2.086910 -0.114465 12 6 0 1.435237 -0.025434 -0.289488 13 1 0 1.899733 0.044985 -1.257438 14 6 0 0.754684 1.215307 0.223899 15 1 0 1.233394 2.108803 -0.160314 16 1 0 0.793770 1.253066 1.306180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071504 0.000000 3 H 1.074177 1.820143 0.000000 4 C 1.316841 2.091351 2.094960 0.000000 5 H 2.074360 3.040857 2.422727 1.075938 0.000000 6 C 2.483222 2.731290 3.469760 1.505376 2.207975 7 H 3.336705 3.715507 4.229467 2.147649 2.430440 8 H 2.696016 2.555510 3.757175 2.142942 3.042163 9 C 2.796203 2.767624 3.257857 3.029630 3.611152 10 H 2.767625 3.122361 3.008591 2.835118 3.102622 11 H 3.257858 3.008592 3.536020 3.827550 4.455577 12 C 3.029627 2.835114 3.827546 2.928274 3.676954 13 H 3.611149 3.102617 4.455573 3.676953 4.556390 14 C 3.250003 3.363141 4.155030 2.518091 3.079863 15 H 4.200751 4.172231 5.164188 3.446899 4.011099 16 H 3.641387 4.006974 4.372848 2.763697 2.952731 6 7 8 9 10 6 C 0.000000 7 H 1.084029 0.000000 8 H 1.083644 1.753898 0.000000 9 C 3.250007 4.200754 3.641391 0.000000 10 H 3.363146 4.172234 4.006979 1.071504 0.000000 11 H 4.155033 5.164191 4.372852 1.074177 1.820143 12 C 2.518092 3.446900 2.763699 1.316841 2.091351 13 H 3.079864 4.011100 2.952732 2.074360 3.040857 14 C 1.574821 2.181080 2.177533 2.483223 2.731291 15 H 2.181080 2.488313 2.481332 3.336705 3.715507 16 H 2.177533 2.481332 3.057140 2.696016 2.555510 11 12 13 14 15 11 H 0.000000 12 C 2.094959 0.000000 13 H 2.422726 1.075938 0.000000 14 C 3.469761 1.505376 2.207975 0.000000 15 H 4.229467 2.147649 2.430440 1.084029 0.000000 16 H 3.757175 2.142942 3.042163 1.083644 1.753898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6203223 3.5404022 2.2867417 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3068177796 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) = -231.678387198 A.U. after 10 cycles Convg = 0.7204D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-01 1.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-03 2.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-07 9.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 6.91D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.89D-08. Inverted reduced A of dimension 314 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 -0.011863369 0.000724311 -0.001011461 2 1 -0.000913066 -0.000189599 -0.000006850 3 1 -0.001601328 0.000426215 -0.000242937 4 6 -0.003076539 0.000531472 -0.000098398 5 1 -0.000315529 0.000292636 -0.000064589 6 6 0.000867874 -0.001469884 -0.000831235 7 1 0.000076509 -0.000042888 -0.000267530 8 1 0.000162693 -0.000275442 -0.000071918 9 6 0.011862999 0.000728776 0.001011462 10 1 0.000913132 -0.000189246 0.000006852 11 1 0.001601150 0.000426801 0.000242939 12 6 0.003076368 0.000532668 0.000098384 13 1 0.000315417 0.000292753 0.000064586 14 6 -0.000867239 -0.001470160 0.000831249 15 1 -0.000076491 -0.000042914 0.000267530 16 1 -0.000162580 -0.000275498 0.000071917 ------------------------------------------------------------------- Cartesian Forces: Max 0.011863369 RMS 0.002579557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.71229 # 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 -1.389046 -1.189462 -0.321660 2 1 0 -0.921750 -1.305625 -1.279136 3 1 0 -1.809851 -2.078606 0.109695 4 6 0 -1.442746 -0.024343 0.289262 5 1 0 -1.908602 0.052623 1.256115 6 6 0 -0.753093 1.211342 -0.226139 7 1 0 -1.232046 2.107402 0.152132 8 1 0 -0.789326 1.244461 -1.308738 9 6 0 1.389487 -1.188954 0.321646 10 1 0 0.922235 -1.305300 1.279122 11 1 0 1.810621 -2.077936 -0.109719 12 6 0 1.442754 -0.023807 -0.289262 13 1 0 1.908581 0.053342 -1.256115 14 6 0 0.752644 1.211616 0.226153 15 1 0 1.231268 2.107857 -0.152107 16 1 0 0.788865 1.244736 1.308753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071737 0.000000 3 H 1.074114 1.820735 0.000000 4 C 1.316667 2.091170 2.094519 0.000000 5 H 2.074147 3.040759 2.422018 1.075988 0.000000 6 C 2.485442 2.733563 3.471784 1.506047 2.207920 7 H 3.334432 3.713968 4.225911 2.146516 2.428708 8 H 2.694062 2.553693 3.754491 2.142528 3.041666 9 C 2.852032 2.813882 3.327486 3.062501 3.645838 10 H 2.813883 3.153564 3.070807 2.865975 3.139764 11 H 3.327488 3.070807 3.627115 3.867924 4.498601 12 C 3.062498 2.865971 3.867920 2.942924 3.691290 13 H 3.645835 3.139760 4.498597 3.691289 4.569703 14 C 3.263758 3.377276 4.171991 2.520182 3.079987 15 H 4.215105 4.190172 5.181064 3.448396 4.008224 16 H 3.650597 4.015933 4.385849 2.762247 2.949616 6 7 8 9 10 6 C 0.000000 7 H 1.084163 0.000000 8 H 1.083711 1.753513 0.000000 9 C 3.263761 4.215107 3.650601 0.000000 10 H 3.377280 4.190175 4.015936 1.071737 0.000000 11 H 4.171994 5.181066 4.385852 1.074114 1.820735 12 C 2.520183 3.448397 2.762249 1.316667 2.091171 13 H 3.079987 4.008224 2.949616 2.074147 3.040759 14 C 1.572200 2.178740 2.175924 2.485442 2.733564 15 H 2.178740 2.482031 2.483153 3.334432 3.713969 16 H 2.175923 2.483153 3.056460 2.694062 2.553694 11 12 13 14 15 11 H 0.000000 12 C 2.094519 0.000000 13 H 2.422017 1.075988 0.000000 14 C 3.471784 1.506047 2.207919 0.000000 15 H 4.225910 2.146516 2.428708 1.084163 0.000000 16 H 3.754491 2.142528 3.041666 1.083711 1.753513 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6362353 3.4715890 2.2624797 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7626812906 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) = -231.680106855 A.U. after 10 cycles Convg = 0.6670D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-07 8.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 6.55D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.89D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010396251 0.000730203 -0.000717535 2 1 -0.000849071 -0.000161140 -0.000013489 3 1 -0.001356223 0.000384543 -0.000170629 4 6 -0.002885933 0.000529690 -0.000157710 5 1 -0.000256883 0.000267925 -0.000048514 6 6 0.000713675 -0.001438356 -0.000943478 7 1 0.000071778 -0.000040903 -0.000280844 8 1 0.000166312 -0.000274772 -0.000077790 9 6 0.010395899 0.000734107 0.000717537 10 1 0.000849127 -0.000160814 0.000013491 11 1 0.001356064 0.000385039 0.000170630 12 6 0.002885759 0.000530804 0.000157701 13 1 0.000256781 0.000268020 0.000048512 14 6 -0.000713071 -0.001438586 0.000943485 15 1 -0.000071761 -0.000040928 0.000280843 16 1 -0.000166201 -0.000274831 0.000077789 ------------------------------------------------------------------- Cartesian Forces: Max 0.010396251 RMS 0.002276054 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.02658 # 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 -1.417011 -1.187450 -0.323586 2 1 0 -0.949044 -1.310564 -1.280126 3 1 0 -1.854149 -2.069331 0.106278 4 6 0 -1.450615 -0.022524 0.288872 5 1 0 -1.916641 0.061324 1.255129 6 6 0 -0.751126 1.207275 -0.228986 7 1 0 -1.229849 2.106474 0.142438 8 1 0 -0.783590 1.235069 -1.311918 9 6 0 1.417451 -1.186931 0.323573 10 1 0 0.949530 -1.310229 1.280111 11 1 0 1.854916 -2.068645 -0.106302 12 6 0 1.450622 -0.021985 -0.288872 13 1 0 1.916616 0.062046 -1.255129 14 6 0 0.750679 1.207549 0.229000 15 1 0 1.229070 2.106929 -0.142413 16 1 0 0.783133 1.235342 1.311932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071970 0.000000 3 H 1.074052 1.821280 0.000000 4 C 1.316544 2.091022 2.094183 0.000000 5 H 2.073983 3.040697 2.421457 1.076041 0.000000 6 C 2.487380 2.735613 3.473501 1.506607 2.207765 7 H 3.331988 3.711966 4.222371 2.145417 2.427428 8 H 2.691955 2.551203 3.751858 2.142193 3.041580 9 C 2.907403 2.861369 3.395470 3.095618 3.679960 10 H 2.861370 3.187381 3.132849 2.898523 3.177533 11 H 3.395471 3.132848 3.715152 3.907596 4.540364 12 C 3.095615 2.898519 3.907593 2.958203 3.705312 13 H 3.679957 3.177529 4.540360 3.705312 4.582058 14 C 3.277232 3.392257 4.187856 2.522372 3.079183 15 H 4.229362 4.209255 5.197042 3.449824 4.004138 16 H 3.658617 4.025027 4.396559 2.760164 2.944541 6 7 8 9 10 6 C 0.000000 7 H 1.084293 0.000000 8 H 1.083775 1.753181 0.000000 9 C 3.277235 4.229364 3.658619 0.000000 10 H 3.392261 4.209258 4.025030 1.071970 0.000000 11 H 4.187858 5.197044 4.396562 1.074052 1.821280 12 C 2.522372 3.449825 2.760165 1.316544 2.091022 13 H 3.079183 4.004138 2.944541 2.073983 3.040697 14 C 1.570086 2.176706 2.174665 2.487380 2.735614 15 H 2.176707 2.475363 2.485696 3.331988 3.711966 16 H 2.174665 2.485695 3.056012 2.691955 2.551202 11 12 13 14 15 11 H 0.000000 12 C 2.094183 0.000000 13 H 2.421457 1.076041 0.000000 14 C 3.473501 1.506607 2.207765 0.000000 15 H 4.222370 2.145417 2.427428 1.084293 0.000000 16 H 3.751858 2.142193 3.041581 1.083775 1.753181 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6538600 3.4040740 2.2385795 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2308266257 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) = -231.681620816 A.U. after 10 cycles Convg = 0.6462D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-03 2.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 6.16D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.87D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009098936 0.000723504 -0.000486581 2 1 -0.000785637 -0.000136473 -0.000017104 3 1 -0.001148377 0.000345305 -0.000111449 4 6 -0.002618631 0.000514541 -0.000200280 5 1 -0.000199170 0.000243645 -0.000035060 6 6 0.000617604 -0.001379906 -0.001031820 7 1 0.000067276 -0.000040735 -0.000291623 8 1 0.000170361 -0.000272341 -0.000080070 9 6 0.009098604 0.000726914 0.000486584 10 1 0.000785684 -0.000136173 0.000017105 11 1 0.001148237 0.000345725 0.000111450 12 6 0.002618459 0.000515547 0.000200275 13 1 0.000199078 0.000243719 0.000035059 14 6 -0.000617038 -0.001380110 0.001031822 15 1 -0.000067259 -0.000040759 0.000291622 16 1 -0.000170254 -0.000272402 0.000080068 ------------------------------------------------------------------- Cartesian Forces: Max 0.009098936 RMS 0.002004685 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.34088 # 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 -1.444816 -1.185244 -0.325100 2 1 0 -0.977695 -1.315372 -1.281381 3 1 0 -1.896874 -2.059775 0.104202 4 6 0 -1.458614 -0.020524 0.288323 5 1 0 -1.923581 0.070330 1.254518 6 6 0 -0.749145 1.202867 -0.232463 7 1 0 -1.227610 2.105548 0.131136 8 1 0 -0.776912 1.224558 -1.315726 9 6 0 1.445255 -1.184714 0.325087 10 1 0 0.978183 -1.315026 1.281367 11 1 0 1.897636 -2.059073 -0.104226 12 6 0 1.458621 -0.019983 -0.288323 13 1 0 1.923554 0.071054 -1.254518 14 6 0 0.748700 1.203141 0.232477 15 1 0 1.226832 2.106002 -0.131111 16 1 0 0.776459 1.224829 1.315740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072198 0.000000 3 H 1.073993 1.821776 0.000000 4 C 1.316454 2.090905 2.093923 0.000000 5 H 2.073856 3.040667 2.421009 1.076096 0.000000 6 C 2.489099 2.737515 3.474976 1.507067 2.207500 7 H 3.329360 3.709495 4.218833 2.144354 2.426618 8 H 2.689718 2.548085 3.749314 2.141943 3.041915 9 C 2.962305 2.910068 3.461841 3.128760 3.713224 10 H 2.910069 3.223839 3.194733 2.932550 3.215613 11 H 3.461842 3.194732 3.800230 3.946415 4.580638 12 C 3.128758 2.932547 3.946412 2.973681 3.718576 13 H 3.713222 3.215609 4.580635 3.718575 4.593007 14 C 3.290408 3.408095 4.202634 2.524423 3.077161 15 H 4.243540 4.229522 5.212159 3.451037 3.998629 16 H 3.665360 4.034193 4.404901 2.757180 2.937147 6 7 8 9 10 6 C 0.000000 7 H 1.084419 0.000000 8 H 1.083835 1.752906 0.000000 9 C 3.290410 4.243542 3.665363 0.000000 10 H 3.408098 4.229525 4.034196 1.072198 0.000000 11 H 4.202636 5.212161 4.404903 1.073993 1.821776 12 C 2.524423 3.451038 2.757180 1.316454 2.090905 13 H 3.077161 3.998629 2.937147 2.073856 3.040667 14 C 1.568347 2.174951 2.173680 2.489099 2.737516 15 H 2.174951 2.468412 2.489025 3.329360 3.709494 16 H 2.173680 2.489025 3.055744 2.689717 2.548085 11 12 13 14 15 11 H 0.000000 12 C 2.093923 0.000000 13 H 2.421009 1.076096 0.000000 14 C 3.474976 1.507067 2.207500 0.000000 15 H 4.218832 2.144353 2.426618 1.084419 0.000000 16 H 3.749313 2.141943 3.041915 1.083835 1.752906 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6730407 3.3383222 2.2152216 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7160153121 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) = -231.682952991 A.U. after 10 cycles Convg = 0.6122D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.80D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 5.75D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.84D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007954424 0.000708547 -0.000308310 2 1 -0.000724781 -0.000114731 -0.000018430 3 1 -0.000972281 0.000309262 -0.000063926 4 6 -0.002314834 0.000487140 -0.000231449 5 1 -0.000144621 0.000219463 -0.000024399 6 6 0.000554415 -0.001302090 -0.001094587 7 1 0.000063091 -0.000042258 -0.000298594 8 1 0.000172952 -0.000267467 -0.000078453 9 6 0.007954112 0.000711521 0.000308315 10 1 0.000724820 -0.000114456 0.000018430 11 1 0.000972157 0.000309618 0.000063927 12 6 0.002314669 0.000488024 0.000231448 13 1 0.000144539 0.000219517 0.000024400 14 6 -0.000553892 -0.001302279 0.001094584 15 1 -0.000063074 -0.000042282 0.000298593 16 1 -0.000172848 -0.000267529 0.000078451 ------------------------------------------------------------------- Cartesian Forces: Max 0.007954424 RMS 0.001762762 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.65517 # 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 -1.472442 -1.182849 -0.326236 2 1 0 -1.007672 -1.320039 -1.282923 3 1 0 -1.938088 -2.049962 0.103452 4 6 0 -1.466558 -0.018366 0.287616 5 1 0 -1.929182 0.079573 1.254310 6 6 0 -0.747089 1.198156 -0.236587 7 1 0 -1.225358 2.104597 0.118169 8 1 0 -0.769233 1.212913 -1.320154 9 6 0 1.472880 -1.182310 0.326222 10 1 0 1.008162 -1.319682 1.282908 11 1 0 1.938847 -2.049245 -0.103476 12 6 0 1.466564 -0.017821 -0.287616 13 1 0 1.929151 0.080299 -1.254309 14 6 0 0.746646 1.198429 0.236601 15 1 0 1.224581 2.105050 -0.118144 16 1 0 0.768784 1.213181 1.320168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072419 0.000000 3 H 1.073938 1.822223 0.000000 4 C 1.316385 2.090818 2.093714 0.000000 5 H 2.073751 3.040664 2.420634 1.076155 0.000000 6 C 2.490655 2.739348 3.476259 1.507432 2.207113 7 H 3.326537 3.706558 4.215277 2.143329 2.426295 8 H 2.687388 2.544422 3.746896 2.141783 3.042664 9 C 3.016724 2.959976 3.526635 3.161732 3.745360 10 H 2.959977 3.262985 3.256503 2.967872 3.253724 11 H 3.526635 3.256503 3.882453 3.984244 4.619209 12 C 3.161730 2.967869 3.984242 2.988996 3.730699 13 H 3.745357 3.253720 4.619206 3.730698 4.602163 14 C 3.303275 3.424801 4.216345 2.526156 3.073699 15 H 4.257642 4.250988 5.226443 3.451922 3.991542 16 H 3.670790 4.043399 4.410857 2.753112 2.927188 6 7 8 9 10 6 C 0.000000 7 H 1.084541 0.000000 8 H 1.083893 1.752690 0.000000 9 C 3.303276 4.257644 3.670792 0.000000 10 H 3.424804 4.250990 4.043402 1.072419 0.000000 11 H 4.216347 5.226444 4.410859 1.073938 1.822223 12 C 2.526156 3.451922 2.753112 1.316385 2.090818 13 H 3.073698 3.991542 2.927187 2.073751 3.040664 14 C 1.566892 2.173469 2.172921 2.490655 2.739348 15 H 2.173469 2.461309 2.493197 3.326537 3.706558 16 H 2.172921 2.493197 3.055617 2.687388 2.544422 11 12 13 14 15 11 H 0.000000 12 C 2.093714 0.000000 13 H 2.420634 1.076155 0.000000 14 C 3.476260 1.507432 2.207113 0.000000 15 H 4.215277 2.143329 2.426295 1.084541 0.000000 16 H 3.746896 2.141783 3.042664 1.083893 1.752690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6936378 3.2746523 2.1925388 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2216073041 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) = -231.684124828 A.U. after 10 cycles Convg = 0.5587D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-01 1.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-07 8.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-10 5.33D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.79D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006946372 0.000688944 -0.000174651 2 1 -0.000667030 -0.000095085 -0.000017661 3 1 -0.000823219 0.000276740 -0.000027051 4 6 -0.002004409 0.000449131 -0.000253773 5 1 -0.000095386 0.000195319 -0.000016858 6 6 0.000509363 -0.001211958 -0.001128508 7 1 0.000059670 -0.000045304 -0.000300542 8 1 0.000172818 -0.000259625 -0.000072767 9 6 0.006946079 0.000691534 0.000174656 10 1 0.000667062 -0.000094834 0.000017660 11 1 0.000823110 0.000277042 0.000027052 12 6 0.002004256 0.000449893 0.000253775 13 1 0.000095314 0.000195354 0.000016859 14 6 -0.000508885 -0.001212138 0.001128502 15 1 -0.000059653 -0.000045327 0.000300541 16 1 -0.000172719 -0.000259687 0.000072765 ------------------------------------------------------------------- Cartesian Forces: Max 0.006946372 RMS 0.001547820 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.96946 # 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 -1.499875 -1.180266 -0.327036 2 1 0 -1.038928 -1.324533 -1.284768 3 1 0 -1.977868 -2.039912 0.103967 4 6 0 -1.474303 -0.016078 0.286752 5 1 0 -1.933281 0.088962 1.254507 6 6 0 -0.744917 1.193177 -0.241340 7 1 0 -1.223104 2.103590 0.103576 8 1 0 -0.760560 1.200171 -1.325153 9 6 0 1.500312 -1.179716 0.327023 10 1 0 1.039419 -1.324164 1.284754 11 1 0 1.978622 -2.039180 -0.103991 12 6 0 1.474308 -0.015531 -0.286753 13 1 0 1.933247 0.089690 -1.254507 14 6 0 0.744476 1.193449 0.241354 15 1 0 1.222327 2.104043 -0.103551 16 1 0 0.760116 1.200435 1.325167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072630 0.000000 3 H 1.073887 1.822625 0.000000 4 C 1.316329 2.090761 2.093536 0.000000 5 H 2.073659 3.040683 2.420296 1.076218 0.000000 6 C 2.492095 2.741177 3.477394 1.507708 2.206594 7 H 3.323513 3.703168 4.211684 2.142347 2.426463 8 H 2.685014 2.540324 3.744644 2.141711 3.043797 9 C 3.070654 3.011077 3.589906 3.194371 3.776153 10 H 3.011078 3.304841 3.318219 3.004313 3.291625 11 H 3.589907 3.318218 3.961952 4.020984 4.655910 12 C 3.194370 3.004310 4.020982 3.003866 3.741399 13 H 3.776151 3.291621 4.655908 3.741398 4.609250 14 C 3.315826 3.442356 4.229025 2.527448 3.068673 15 H 4.271652 4.273603 5.239911 3.452399 3.982805 16 H 3.674925 4.052627 4.414491 2.747878 2.914576 6 7 8 9 10 6 C 0.000000 7 H 1.084657 0.000000 8 H 1.083948 1.752535 0.000000 9 C 3.315827 4.271653 3.674926 0.000000 10 H 3.442358 4.273604 4.052629 1.072630 0.000000 11 H 4.229027 5.239912 4.414493 1.073887 1.822625 12 C 2.527449 3.452399 2.747879 1.316329 2.090761 13 H 3.068673 3.982804 2.914576 2.073659 3.040683 14 C 1.565657 2.172259 2.172353 2.492095 2.741177 15 H 2.172259 2.454187 2.498226 3.323513 3.703167 16 H 2.172353 2.498226 3.055592 2.685014 2.540324 11 12 13 14 15 11 H 0.000000 12 C 2.093536 0.000000 13 H 2.420296 1.076218 0.000000 14 C 3.477395 1.507708 2.206594 0.000000 15 H 4.211683 2.142347 2.426463 1.084657 0.000000 16 H 3.744643 2.141711 3.043798 1.083948 1.752535 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7155454 3.2132478 2.1706166 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7497425314 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) = -231.685155313 A.U. after 10 cycles Convg = 0.4774D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-07 8.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 4.90D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.86D-15 1.72D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006059299 0.000667184 -0.000079134 2 1 -0.000612118 -0.000076913 -0.000014890 3 1 -0.000697172 0.000247830 -0.000000056 4 6 -0.001708482 0.000402228 -0.000268147 5 1 -0.000053194 0.000171290 -0.000012609 6 6 0.000472868 -0.001115182 -0.001130778 7 1 0.000057286 -0.000049539 -0.000296514 8 1 0.000169117 -0.000248473 -0.000063232 9 6 0.006059024 0.000669439 0.000079139 10 1 0.000612144 -0.000076684 0.000014889 11 1 0.000697076 0.000248087 0.000000058 12 6 0.001708344 0.000402875 0.000268151 13 1 0.000053132 0.000171310 0.000012611 14 6 -0.000472436 -0.001115353 0.001130770 15 1 -0.000057268 -0.000049562 0.000296513 16 1 -0.000169023 -0.000248535 0.000063230 ------------------------------------------------------------------- Cartesian Forces: Max 0.006059299 RMS 0.001357287 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.28376 # 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 -1.527108 -1.177486 -0.327561 2 1 0 -1.071387 -1.328799 -1.286929 3 1 0 -2.016318 -2.029635 0.105622 4 6 0 -1.481753 -0.013700 0.285737 5 1 0 -1.935822 0.098388 1.255089 6 6 0 -0.742611 1.187963 -0.246661 7 1 0 -1.220839 2.102486 0.087502 8 1 0 -0.750973 1.186426 -1.330627 9 6 0 1.527544 -1.176926 0.327547 10 1 0 1.071880 -1.328418 1.286914 11 1 0 2.017068 -2.028889 -0.105646 12 6 0 1.481757 -0.013149 -0.285737 13 1 0 1.935784 0.099117 -1.255089 14 6 0 0.742172 1.188233 0.246675 15 1 0 1.220062 2.102938 -0.087477 16 1 0 0.750534 1.186687 1.330641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072830 0.000000 3 H 1.073840 1.822983 0.000000 4 C 1.316279 2.090733 2.093370 0.000000 5 H 2.073567 3.040718 2.419966 1.076284 0.000000 6 C 2.493457 2.743053 3.478415 1.507903 2.205942 7 H 3.320285 3.699340 4.208033 2.141405 2.427111 8 H 2.682649 2.535927 3.742587 2.141722 3.045262 9 C 3.124110 3.063338 3.651755 3.226563 3.805478 10 H 3.063339 3.349367 3.379958 3.041690 3.329122 11 H 3.651755 3.379957 4.038915 4.056590 4.690655 12 C 3.226562 3.041688 4.056588 3.018108 3.750525 13 H 3.805475 3.329119 4.690653 3.750524 4.614144 14 C 3.328063 3.460691 4.240736 2.528242 3.062076 15 H 4.285530 4.297236 5.252581 3.452426 3.972444 16 H 3.677853 4.061864 4.415979 2.741507 2.899416 6 7 8 9 10 6 C 0.000000 7 H 1.084768 0.000000 8 H 1.084000 1.752436 0.000000 9 C 3.328064 4.285530 3.677854 0.000000 10 H 3.460693 4.297237 4.061866 1.072830 0.000000 11 H 4.240737 5.252581 4.415980 1.073840 1.822983 12 C 2.528243 3.452426 2.741507 1.316279 2.090733 13 H 3.062076 3.972443 2.899415 2.073567 3.040718 14 C 1.564596 2.171314 2.171950 2.493457 2.743053 15 H 2.171314 2.447165 2.504076 3.320285 3.699339 16 H 2.171950 2.504076 3.055630 2.682649 2.535927 11 12 13 14 15 11 H 0.000000 12 C 2.093370 0.000000 13 H 2.419966 1.076284 0.000000 14 C 3.478415 1.507903 2.205942 0.000000 15 H 4.208033 2.141405 2.427112 1.084768 0.000000 16 H 3.742587 2.141722 3.045262 1.084000 1.752436 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7387013 3.1541549 2.1494866 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3012479184 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) = -231.686060884 A.U. after 9 cycles Convg = 0.8033D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-01 1.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 8.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 4.49D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D-15 1.63D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005278532 0.000644660 -0.000016290 2 1 -0.000559450 -0.000059832 -0.000010402 3 1 -0.000590641 0.000222401 0.000017853 4 6 -0.001440616 0.000348119 -0.000274759 5 1 -0.000019151 0.000147517 -0.000011466 6 6 0.000438488 -0.001015918 -0.001100180 7 1 0.000055886 -0.000054417 -0.000285932 8 1 0.000161404 -0.000233876 -0.000050580 9 6 0.005278273 0.000646620 0.000016295 10 1 0.000559469 -0.000059623 0.000010401 11 1 0.000590557 0.000222618 -0.000017851 12 6 0.001440497 0.000348661 0.000274764 13 1 0.000019097 0.000147524 0.000011468 14 6 -0.000438099 -0.001016080 0.001100170 15 1 -0.000055865 -0.000054439 0.000285931 16 1 -0.000161316 -0.000233935 0.000050578 ------------------------------------------------------------------- Cartesian Forces: Max 0.005278532 RMS 0.001188384 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.59806 # 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 -1.554151 -1.174496 -0.327885 2 1 0 -1.104944 -1.332756 -1.289410 3 1 0 -2.053584 -2.019136 0.108227 4 6 0 -1.488865 -0.011276 0.284582 5 1 0 -1.936856 0.107722 1.256012 6 6 0 -0.740173 1.182539 -0.252448 7 1 0 -1.218539 2.101238 0.070205 8 1 0 -0.740630 1.171830 -1.336442 9 6 0 1.554585 -1.173926 0.327871 10 1 0 1.105438 -1.332362 1.289396 11 1 0 2.054330 -2.018376 -0.108250 12 6 0 1.488868 -0.010723 -0.284582 13 1 0 1.936814 0.108451 -1.256012 14 6 0 0.739736 1.182809 0.252462 15 1 0 1.217763 2.101689 -0.070180 16 1 0 0.740197 1.172087 1.336456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073016 0.000000 3 H 1.073798 1.823300 0.000000 4 C 1.316229 2.090731 2.093205 0.000000 5 H 2.073470 3.040761 2.419620 1.076352 0.000000 6 C 2.494768 2.745006 3.479347 1.508023 2.205161 7 H 3.316858 3.695101 4.204310 2.140502 2.428215 8 H 2.680345 2.531380 3.740745 2.141801 3.046982 9 C 3.177145 3.116716 3.712345 3.258253 3.833305 10 H 3.116718 3.396473 3.441836 3.079826 3.366082 11 H 3.712345 3.441835 4.113614 4.091087 4.723459 12 C 3.258252 3.079824 4.091086 3.031640 3.758064 13 H 3.833303 3.366079 4.723457 3.758063 4.616880 14 C 3.340001 3.479696 4.251575 2.528544 3.054025 15 H 4.299221 4.321678 5.264478 3.452000 3.960594 16 H 3.679743 4.071112 4.415615 2.734136 2.882005 6 7 8 9 10 6 C 0.000000 7 H 1.084871 0.000000 8 H 1.084047 1.752385 0.000000 9 C 3.340002 4.299221 3.679744 0.000000 10 H 3.479698 4.321679 4.071114 1.073016 0.000000 11 H 4.251576 5.264479 4.415616 1.073798 1.823300 12 C 2.528544 3.452000 2.734136 1.316229 2.090731 13 H 3.054025 3.960594 2.882004 2.073470 3.040761 14 C 1.563671 2.170615 2.171686 2.494768 2.745006 15 H 2.170615 2.440343 2.510649 3.316857 3.695101 16 H 2.171686 2.510649 3.055688 2.680344 2.531380 11 12 13 14 15 11 H 0.000000 12 C 2.093205 0.000000 13 H 2.419620 1.076352 0.000000 14 C 3.479347 1.508023 2.205161 0.000000 15 H 4.204310 2.140502 2.428215 1.084871 0.000000 16 H 3.740745 2.141801 3.046982 1.084047 1.752385 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7630918 3.0972829 2.1291215 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8755136809 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) = -231.686855405 A.U. after 9 cycles Convg = 0.6167D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-03 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 8.28D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 4.38D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.30D-15 1.61D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004590155 0.000621993 0.000018812 2 1 -0.000508496 -0.000043629 -0.000004796 3 1 -0.000500452 0.000200071 0.000027711 4 6 -0.001207768 0.000288408 -0.000273694 5 1 0.000006440 0.000124150 -0.000012805 6 6 0.000402010 -0.000917025 -0.001037825 7 1 0.000055108 -0.000059178 -0.000268706 8 1 0.000149666 -0.000215940 -0.000036019 9 6 0.004589910 0.000623695 -0.000018807 10 1 0.000508510 -0.000043440 0.000004795 11 1 0.000500377 0.000200256 -0.000027709 12 6 0.001207669 0.000288861 0.000273700 13 1 -0.000006485 0.000124149 0.000012806 14 6 -0.000401663 -0.000917177 0.001037815 15 1 -0.000055086 -0.000059200 0.000268705 16 1 -0.000149585 -0.000215994 0.000036017 ------------------------------------------------------------------- Cartesian Forces: Max 0.004590155 RMS 0.001038218 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.91237 # 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 -1.581036 -1.171275 -0.328103 2 1 0 -1.139487 -1.336299 -1.292226 3 1 0 -2.089853 -2.008410 0.111524 4 6 0 -1.495641 -0.008862 0.283308 5 1 0 -1.936525 0.116818 1.257224 6 6 0 -0.737628 1.176932 -0.258561 7 1 0 -1.216169 2.099797 0.052040 8 1 0 -0.729757 1.156584 -1.342429 9 6 0 1.581469 -1.170695 0.328090 10 1 0 1.139982 -1.335893 1.292211 11 1 0 2.090595 -2.007637 -0.111548 12 6 0 1.495644 -0.008306 -0.283309 13 1 0 1.936480 0.117548 -1.257223 14 6 0 0.737193 1.177201 0.258575 15 1 0 1.215394 2.100246 -0.052016 16 1 0 0.729330 1.156837 1.342443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073187 0.000000 3 H 1.073761 1.823580 0.000000 4 C 1.316177 2.090752 2.093034 0.000000 5 H 2.073359 3.040808 2.419242 1.076423 0.000000 6 C 2.496047 2.747050 3.480213 1.508082 2.204268 7 H 3.313238 3.690486 4.200503 2.139633 2.429729 8 H 2.678145 2.526830 3.739122 2.141930 3.048869 9 C 3.229865 3.171190 3.771906 3.289448 3.859698 10 H 3.171192 3.446054 3.504017 3.118558 3.402424 11 H 3.771906 3.504015 4.186396 4.124573 4.754424 12 C 3.289447 3.118556 4.124572 3.044477 3.764131 13 H 3.859696 3.402421 4.754422 3.764130 4.617642 14 C 3.351674 3.499228 4.261682 2.528420 3.044747 15 H 4.312667 4.346657 5.275648 3.451157 3.947491 16 H 3.680845 4.080403 4.413813 2.726007 2.862811 6 7 8 9 10 6 C 0.000000 7 H 1.084967 0.000000 8 H 1.084088 1.752368 0.000000 9 C 3.351675 4.312667 3.680846 0.000000 10 H 3.499229 4.346658 4.080404 1.073187 0.000000 11 H 4.261683 5.275648 4.413814 1.073761 1.823580 12 C 2.528420 3.451157 2.726007 1.316177 2.090752 13 H 3.044746 3.947491 2.862810 2.073359 3.040808 14 C 1.562859 2.170130 2.171540 2.496047 2.747050 15 H 2.170130 2.433788 2.517792 3.313238 3.690486 16 H 2.171540 2.517792 3.055728 2.678145 2.526829 11 12 13 14 15 11 H 0.000000 12 C 2.093034 0.000000 13 H 2.419242 1.076423 0.000000 14 C 3.480213 1.508082 2.204268 0.000000 15 H 4.200503 2.139633 2.429729 1.084967 0.000000 16 H 3.739122 2.141930 3.048869 1.084088 1.752368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7887501 3.0424198 2.1094387 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4705278115 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) = -231.687550342 A.U. after 9 cycles Convg = 0.5266D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-10 4.37D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.14D-15 1.63D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003981095 0.000599353 0.000030883 2 1 -0.000458849 -0.000028220 0.000001149 3 1 -0.000423854 0.000180275 0.000030800 4 6 -0.001011156 0.000224691 -0.000265189 5 1 0.000023993 0.000101335 -0.000015712 6 6 0.000361289 -0.000820315 -0.000947301 7 1 0.000054360 -0.000063008 -0.000245336 8 1 0.000134323 -0.000195093 -0.000021062 9 6 0.003980863 0.000600827 -0.000030878 10 1 0.000458857 -0.000028050 -0.000001150 11 1 0.000423786 0.000180432 -0.000030798 12 6 0.001011079 0.000225069 0.000265194 13 1 -0.000024029 0.000101327 0.000015714 14 6 -0.000360980 -0.000820453 0.000947291 15 1 -0.000054336 -0.000063030 0.000245335 16 1 -0.000134251 -0.000195142 0.000021060 ------------------------------------------------------------------- Cartesian Forces: Max 0.003981095 RMS 0.000903985 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.22669 # 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 -1.607823 -1.167794 -0.328332 2 1 0 -1.174911 -1.339296 -1.295410 3 1 0 -2.125341 -1.997456 0.115207 4 6 0 -1.502121 -0.006519 0.281949 5 1 0 -1.935028 0.125508 1.258677 6 6 0 -0.735018 1.171160 -0.264830 7 1 0 -1.213697 2.098115 0.033445 8 1 0 -0.718639 1.140928 -1.348407 9 6 0 1.608254 -1.167204 0.328319 10 1 0 1.175407 -1.338876 1.295395 11 1 0 2.126079 -1.996670 -0.115230 12 6 0 1.502123 -0.005961 -0.281949 13 1 0 1.934980 0.126237 -1.258676 14 6 0 0.734586 1.171429 0.264843 15 1 0 1.212922 2.098563 -0.033420 16 1 0 0.718217 1.141177 1.348421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073342 0.000000 3 H 1.073727 1.823823 0.000000 4 C 1.316121 2.090794 2.092853 0.000000 5 H 2.073233 3.040853 2.418827 1.076493 0.000000 6 C 2.497304 2.749180 3.481028 1.508092 2.203289 7 H 3.309438 3.685532 4.196603 2.138791 2.431602 8 H 2.676079 2.522400 3.737704 2.142088 3.050831 9 C 3.282429 3.226782 3.830727 3.320207 3.884780 10 H 3.226783 3.498037 3.566722 3.157753 3.438106 11 H 3.830727 3.566721 4.257660 4.157197 4.783706 12 C 3.320206 3.157751 4.157196 3.056708 3.768928 13 H 3.884779 3.438104 4.783705 3.768927 4.616712 14 C 3.363138 3.519134 4.271229 2.527985 3.034549 15 H 4.325814 4.371869 5.286158 3.449969 3.933452 16 H 3.681482 4.089807 4.411083 2.717438 2.842419 6 7 8 9 10 6 C 0.000000 7 H 1.085055 0.000000 8 H 1.084123 1.752371 0.000000 9 C 3.363139 4.325814 3.681483 0.000000 10 H 3.519135 4.371870 4.089808 1.073342 0.000000 11 H 4.271230 5.286158 4.411084 1.073727 1.823823 12 C 2.527985 3.449969 2.717438 1.316121 2.090794 13 H 3.034549 3.933452 2.842418 2.073233 3.040853 14 C 1.562143 2.169815 2.171490 2.497305 2.749180 15 H 2.169815 2.427541 2.525309 3.309438 3.685532 16 H 2.171490 2.525309 3.055722 2.676079 2.522400 11 12 13 14 15 11 H 0.000000 12 C 2.092853 0.000000 13 H 2.418827 1.076493 0.000000 14 C 3.481028 1.508092 2.203289 0.000000 15 H 4.196603 2.138791 2.431602 1.085055 0.000000 16 H 3.737704 2.142088 3.050831 1.084123 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8157494 2.9892673 2.0903135 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0831584142 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) = -231.688155144 A.U. after 9 cycles Convg = 0.5082D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-01 1.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-03 2.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 7.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-10 4.35D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-15 1.64D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003439466 0.000576804 0.000024596 2 1 -0.000410494 -0.000013555 0.000006620 3 1 -0.000358346 0.000162346 0.000028649 4 6 -0.000847698 0.000158460 -0.000249859 5 1 0.000034679 0.000079188 -0.000019170 6 6 0.000315835 -0.000726890 -0.000834623 7 1 0.000052993 -0.000065141 -0.000216915 8 1 0.000116211 -0.000172049 -0.000007251 9 6 0.003439244 0.000578075 -0.000024591 10 1 0.000410497 -0.000013404 -0.000006620 11 1 0.000358286 0.000162479 -0.000028647 12 6 0.000847645 0.000158776 0.000249864 13 1 -0.000034707 0.000079176 0.000019171 14 6 -0.000315564 -0.000727012 0.000834614 15 1 -0.000052969 -0.000065162 0.000216913 16 1 -0.000116147 -0.000172092 0.000007249 ------------------------------------------------------------------- Cartesian Forces: Max 0.003439466 RMS 0.000783249 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.54101 # 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 -1.634583 -1.164017 -0.328711 2 1 0 -1.211148 -1.341570 -1.299042 3 1 0 -2.160262 -1.986274 0.118927 4 6 0 -1.508358 -0.004321 0.280547 5 1 0 -1.932557 0.133590 1.260355 6 6 0 -0.732401 1.165244 -0.271066 7 1 0 -1.211102 2.096150 0.014907 8 1 0 -0.707596 1.125126 -1.354191 9 6 0 1.635014 -1.163417 0.328698 10 1 0 1.211645 -1.341137 1.299027 11 1 0 2.160996 -1.985475 -0.118950 12 6 0 1.508359 -0.003761 -0.280548 13 1 0 1.932507 0.134318 -1.260354 14 6 0 0.731971 1.165511 0.271080 15 1 0 1.210328 2.096597 -0.014882 16 1 0 0.707180 1.125371 1.354204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073482 0.000000 3 H 1.073697 1.824033 0.000000 4 C 1.316064 2.090854 2.092663 0.000000 5 H 2.073091 3.040895 2.418374 1.076563 0.000000 6 C 2.498542 2.751372 3.481803 1.508068 2.202257 7 H 3.305465 3.680269 4.192602 2.137968 2.433779 8 H 2.674152 2.518173 3.736459 2.142251 3.052790 9 C 3.335034 3.283582 3.889115 3.350613 3.908680 10 H 3.283583 3.552448 3.630233 3.197310 3.473086 11 H 3.889115 3.630232 4.327801 4.189120 4.811455 12 C 3.350612 3.197309 4.189119 3.068454 3.772685 13 H 3.908678 3.473084 4.811454 3.772684 4.614401 14 C 3.374468 3.539273 4.280411 2.527384 3.023779 15 H 4.338619 4.397000 5.296095 3.448534 3.918846 16 H 3.682032 4.099451 4.408001 2.708791 2.821463 6 7 8 9 10 6 C 0.000000 7 H 1.085136 0.000000 8 H 1.084151 1.752380 0.000000 9 C 3.374468 4.338620 3.682033 0.000000 10 H 3.539274 4.397000 4.099452 1.073482 0.000000 11 H 4.280411 5.296095 4.408001 1.073697 1.824033 12 C 2.527384 3.448534 2.708791 1.316064 2.090854 13 H 3.023778 3.918846 2.821462 2.073091 3.040895 14 C 1.561509 2.169619 2.171517 2.498542 2.751372 15 H 2.169619 2.421613 2.532970 3.305465 3.680269 16 H 2.171517 2.532970 3.055649 2.674152 2.518173 11 12 13 14 15 11 H 0.000000 12 C 2.092663 0.000000 13 H 2.418374 1.076563 0.000000 14 C 3.481803 1.508068 2.202257 0.000000 15 H 4.192602 2.137968 2.433779 1.085136 0.000000 16 H 3.736459 2.142251 3.052790 1.084151 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8441876 2.9374938 2.0716031 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7096777782 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) = -231.688677808 A.U. after 9 cycles Convg = 0.5293D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 7.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 4.30D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.93D-15 1.66D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002955009 0.000554540 0.000004640 2 1 -0.000363800 0.000000432 0.000011053 3 1 -0.000301814 0.000145607 0.000022918 4 6 -0.000711429 0.000091047 -0.000228761 5 1 0.000040211 0.000057785 -0.000022354 6 6 0.000266662 -0.000637364 -0.000707575 7 1 0.000050439 -0.000065017 -0.000185029 8 1 0.000096473 -0.000147744 0.000004091 9 6 0.002954798 0.000555631 -0.000004635 10 1 0.000363798 0.000000566 -0.000011053 11 1 0.000301760 0.000145719 -0.000022916 12 6 0.000711399 0.000091312 0.000228765 13 1 -0.000040231 0.000057770 0.000022355 14 6 -0.000266425 -0.000637467 0.000707566 15 1 -0.000050415 -0.000065038 0.000185027 16 1 -0.000096418 -0.000147779 -0.000004093 ------------------------------------------------------------------- Cartesian Forces: Max 0.002955009 RMS 0.000674143 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.85534 # 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 -1.661397 -1.159898 -0.329404 2 1 0 -1.248188 -1.342894 -1.303264 3 1 0 -2.194795 -1.974884 0.122314 4 6 0 -1.514394 -0.002354 0.279162 5 1 0 -1.929241 0.140810 1.262289 6 6 0 -0.729848 1.159206 -0.277074 7 1 0 -1.208388 2.093869 -0.003054 8 1 0 -0.696973 1.109461 -1.359607 9 6 0 1.661826 -1.159288 0.329391 10 1 0 1.248685 -1.342448 1.303249 11 1 0 2.195524 -1.974071 -0.122337 12 6 0 1.514394 -0.001792 -0.279162 13 1 0 1.929188 0.141536 -1.262288 14 6 0 0.729420 1.159472 0.277087 15 1 0 1.207614 2.094315 0.003079 16 1 0 0.696563 1.109702 1.359620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073607 0.000000 3 H 1.073669 1.824212 0.000000 4 C 1.316005 2.090930 2.092467 0.000000 5 H 2.072937 3.040933 2.417896 1.076631 0.000000 6 C 2.499753 2.753589 3.482542 1.508023 2.201208 7 H 3.301321 3.674707 4.188492 2.137157 2.436220 8 H 2.672343 2.514171 3.735336 2.142399 3.054686 9 C 3.387893 3.341774 3.947353 3.380738 3.931452 10 H 3.341774 3.609471 3.694879 3.237161 3.507270 11 H 3.947353 3.694878 4.397130 4.220469 4.837727 12 C 3.380737 3.237159 4.220469 3.079819 3.775584 13 H 3.931450 3.507268 4.837726 3.775583 4.610962 14 C 3.385752 3.559534 4.289426 2.526766 3.012769 15 H 4.351054 4.421754 5.305561 3.446966 3.904057 16 H 3.682914 4.109530 4.405172 2.700442 2.800549 6 7 8 9 10 6 C 0.000000 7 H 1.085210 0.000000 8 H 1.084174 1.752381 0.000000 9 C 3.385752 4.351054 3.682915 0.000000 10 H 3.559535 4.421754 4.109530 1.073607 0.000000 11 H 4.289426 5.305562 4.405173 1.073669 1.824212 12 C 2.526766 3.446966 2.700442 1.316005 2.090930 13 H 3.012768 3.904056 2.800548 2.072937 3.040933 14 C 1.560948 2.169487 2.171604 2.499753 2.753589 15 H 2.169487 2.416009 2.540532 3.301321 3.674707 16 H 2.171604 2.540532 3.055509 2.672343 2.514171 11 12 13 14 15 11 H 0.000000 12 C 2.092467 0.000000 13 H 2.417896 1.076631 0.000000 14 C 3.482542 1.508023 2.201208 0.000000 15 H 4.188492 2.137157 2.436220 1.085210 0.000000 16 H 3.735336 2.142399 3.054686 1.084174 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8741649 2.8867954 2.0531769 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3464457731 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) = -231.689125485 A.U. after 9 cycles Convg = 0.6698D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-01 1.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 7.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-10 4.23D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-15 1.62D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002519522 0.000533072 -0.000024256 2 1 -0.000319466 0.000013843 0.000014336 3 1 -0.000252590 0.000129440 0.000015281 4 6 -0.000595310 0.000023537 -0.000203450 5 1 0.000042575 0.000037126 -0.000024913 6 6 0.000215835 -0.000552073 -0.000574803 7 1 0.000046326 -0.000062362 -0.000151554 8 1 0.000076408 -0.000123192 0.000012058 9 6 0.002519320 0.000534002 0.000024261 10 1 0.000319459 0.000013961 -0.000014336 11 1 0.000252542 0.000129534 -0.000015280 12 6 0.000595305 0.000023759 0.000203452 13 1 -0.000042588 0.000037110 0.000024913 14 6 -0.000215630 -0.000552157 0.000574796 15 1 -0.000046304 -0.000062380 0.000151553 16 1 -0.000076362 -0.000123220 -0.000012059 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519522 RMS 0.000575473 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 8.16965 # 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 -1.688328 -1.155380 -0.330601 2 1 0 -1.286095 -1.342969 -1.308300 3 1 0 -2.229036 -1.963330 0.124984 4 6 0 -1.520231 -0.000723 0.277865 5 1 0 -1.925071 0.146837 1.264579 6 6 0 -0.727436 1.153080 -0.282655 7 1 0 -1.205591 2.091249 -0.019900 8 1 0 -0.687124 1.094234 -1.364497 9 6 0 1.688755 -1.154760 0.330588 10 1 0 1.286592 -1.342509 1.308285 11 1 0 2.229762 -1.962505 -0.125007 12 6 0 1.520231 -0.000159 -0.277865 13 1 0 1.925016 0.147562 -1.264578 14 6 0 0.727010 1.153345 0.282668 15 1 0 1.204819 2.091694 0.019925 16 1 0 0.686720 1.094472 1.364510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073721 0.000000 3 H 1.073642 1.824360 0.000000 4 C 1.315948 2.091019 2.092272 0.000000 5 H 2.072779 3.040973 2.417411 1.076696 0.000000 6 C 2.500920 2.755778 3.483244 1.507968 2.200179 7 H 3.296994 3.668829 4.184262 2.136355 2.438909 8 H 2.670602 2.510355 3.734267 2.142511 3.056487 9 C 3.441201 3.401634 4.005640 3.410598 3.953003 10 H 3.401634 3.669501 3.761019 3.277257 3.540457 11 H 4.005640 3.761018 4.465801 4.251275 4.862397 12 C 3.410597 3.277256 4.251275 3.090833 3.777677 13 H 3.953002 3.540456 4.862396 3.777677 4.606495 14 C 3.397083 3.579855 4.298458 2.526261 3.001790 15 H 4.363102 4.445868 5.314661 3.445380 3.889453 16 H 3.684574 4.120319 4.403205 2.692747 2.780189 6 7 8 9 10 6 C 0.000000 7 H 1.085280 0.000000 8 H 1.084191 1.752366 0.000000 9 C 3.397083 4.363102 3.684575 0.000000 10 H 3.579855 4.445869 4.120320 1.073721 0.000000 11 H 4.298458 5.314661 4.403205 1.073642 1.824360 12 C 2.526261 3.445380 2.692747 1.315948 2.091019 13 H 3.001789 3.889452 2.780188 2.072779 3.040973 14 C 1.560450 2.169368 2.171733 2.500920 2.755778 15 H 2.169368 2.410739 2.547744 3.296994 3.668829 16 H 2.171733 2.547744 3.055311 2.670602 2.510355 11 12 13 14 15 11 H 0.000000 12 C 2.092272 0.000000 13 H 2.417411 1.076696 0.000000 14 C 3.483244 1.507968 2.200179 0.000000 15 H 4.184262 2.136355 2.438909 1.085280 0.000000 16 H 3.734267 2.142511 3.056487 1.084191 1.752366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9057539 2.8369573 2.0349469 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9906269520 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) = -231.689505025 A.U. after 9 cycles Convg = 0.7973D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 7.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.16D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-15 1.63D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002127121 0.000513302 -0.000057459 2 1 -0.000278419 0.000026870 0.000017065 3 1 -0.000209511 0.000113394 0.000007271 4 6 -0.000493009 -0.000043405 -0.000176030 5 1 0.000043676 0.000017149 -0.000027144 6 6 0.000166054 -0.000471305 -0.000444646 7 1 0.000040538 -0.000057169 -0.000118371 8 1 0.000057289 -0.000099354 0.000016233 9 6 0.002126928 0.000514086 0.000057464 10 1 0.000278407 0.000026973 -0.000017064 11 1 0.000209469 0.000113472 -0.000007270 12 6 0.000493028 -0.000043221 0.000176031 13 1 -0.000043681 0.000017133 0.000027143 14 6 -0.000165879 -0.000471369 0.000444640 15 1 -0.000040517 -0.000057185 0.000118370 16 1 -0.000057252 -0.000099374 -0.000016234 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127121 RMS 0.000486714 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 8.48394 # 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 -1.715411 -1.150401 -0.332519 2 1 0 -1.325017 -1.341410 -1.314462 3 1 0 -2.262969 -1.951702 0.126551 4 6 0 -1.525807 0.000439 0.276738 5 1 0 -1.919852 0.151242 1.267394 6 6 0 -0.725248 1.146918 -0.287613 7 1 0 -1.202794 2.088276 -0.035075 8 1 0 -0.678405 1.079780 -1.368724 9 6 0 1.715836 -1.149771 0.332506 10 1 0 1.325513 -1.340936 1.314446 11 1 0 2.263690 -1.950865 -0.126574 12 6 0 1.525806 0.001006 -0.276738 13 1 0 1.919795 0.151966 -1.267392 14 6 0 0.724824 1.147182 0.287626 15 1 0 1.202023 2.088719 0.035100 16 1 0 0.678006 1.080015 1.368736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073827 0.000000 3 H 1.073615 1.824480 0.000000 4 C 1.315894 2.091122 2.092085 0.000000 5 H 2.072629 3.041022 2.416946 1.076760 0.000000 6 C 2.502022 2.757883 3.483901 1.507912 2.199203 7 H 3.292457 3.662583 4.179894 2.135562 2.441863 8 H 2.668859 2.506634 3.733172 2.142571 3.058184 9 C 3.495099 3.463527 4.064038 3.440108 3.973019 10 H 3.463527 3.733158 3.829012 3.317552 3.572283 11 H 4.064037 3.829012 4.533730 4.281417 4.885081 12 C 3.440107 3.317551 4.281416 3.101399 3.778819 13 H 3.973018 3.572281 4.885080 3.778819 4.600873 14 C 3.408551 3.600226 4.307660 2.525961 2.991012 15 H 4.374753 4.469120 5.323489 3.443887 3.875367 16 H 3.687475 4.132185 4.402688 2.686026 2.760752 6 7 8 9 10 6 C 0.000000 7 H 1.085348 0.000000 8 H 1.084206 1.752332 0.000000 9 C 3.408551 4.374753 3.687475 0.000000 10 H 3.600227 4.469121 4.132186 1.073827 0.000000 11 H 4.307661 5.323489 4.402689 1.073615 1.824480 12 C 2.525961 3.443887 2.686026 1.315894 2.091122 13 H 2.991012 3.875367 2.760752 2.072629 3.041022 14 C 1.560003 2.169218 2.171886 2.502022 2.757883 15 H 2.169218 2.405841 2.554347 3.292457 3.662583 16 H 2.171886 2.554347 3.055084 2.668859 2.506634 11 12 13 14 15 11 H 0.000000 12 C 2.092085 0.000000 13 H 2.416946 1.076760 0.000000 14 C 3.483901 1.507912 2.199203 0.000000 15 H 4.179894 2.135562 2.441863 1.085348 0.000000 16 H 3.733172 2.142571 3.058184 1.084206 1.752332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9389615 2.7879077 2.0168944 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6408349510 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) = -231.689823400 A.U. after 9 cycles Convg = 0.9689D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.06D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-15 1.63D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001774238 0.000496623 -0.000090618 2 1 -0.000241649 0.000039810 0.000020662 3 1 -0.000171980 0.000097149 0.000000148 4 6 -0.000400491 -0.000109519 -0.000148915 5 1 0.000045057 -0.000002323 -0.000030202 6 6 0.000120000 -0.000395463 -0.000324145 7 1 0.000033243 -0.000049686 -0.000087129 8 1 0.000040175 -0.000077023 0.000016712 9 6 0.001774052 0.000497276 0.000090624 10 1 0.000241633 0.000039899 -0.000020661 11 1 0.000171944 0.000097213 -0.000000147 12 6 0.000400533 -0.000109370 0.000148915 13 1 -0.000045055 -0.000002340 0.000030202 14 6 -0.000119853 -0.000395509 0.000324139 15 1 -0.000033224 -0.000049699 0.000087128 16 1 -0.000040147 -0.000077037 -0.000016712 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774238 RMS 0.000407970 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 8.79820 # 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 -1.742620 -1.144894 -0.335396 2 1 0 -1.365159 -1.337745 -1.322135 3 1 0 -2.296421 -1.940140 0.126637 4 6 0 -1.530973 0.000971 0.275873 5 1 0 -1.913185 0.153478 1.270964 6 6 0 -0.723369 1.140802 -0.291751 7 1 0 -1.200125 2.084949 -0.047997 8 1 0 -0.671171 1.066484 -1.372163 9 6 0 1.743043 -1.144254 0.335383 10 1 0 1.365654 -1.337256 1.322119 11 1 0 2.297138 -1.939291 -0.126660 12 6 0 1.530973 0.001540 -0.275873 13 1 0 1.913127 0.154199 -1.270963 14 6 0 0.722947 1.141065 0.291765 15 1 0 1.199355 2.085392 0.048021 16 1 0 0.670777 1.066716 1.372175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073928 0.000000 3 H 1.073587 1.824574 0.000000 4 C 1.315846 2.091240 2.091912 0.000000 5 H 2.072500 3.041092 2.416525 1.076824 0.000000 6 C 2.503034 2.759851 3.484501 1.507858 2.198306 7 H 3.287671 3.655886 4.175369 2.134787 2.445137 8 H 2.667035 2.502886 3.731974 2.142568 3.059787 9 C 3.549618 3.527849 4.122412 3.469044 3.990917 10 H 3.527850 3.801239 3.899159 3.357966 3.602178 11 H 4.122412 3.899158 4.600538 4.310578 4.905084 12 C 3.469043 3.357965 4.310578 3.111260 3.778626 13 H 3.990916 3.602177 4.905084 3.778625 4.593698 14 C 3.420228 3.620685 4.317138 2.525911 2.980495 15 H 4.385996 4.491317 5.332123 3.442588 3.862096 16 H 3.692086 4.145573 4.404182 2.680559 2.742463 6 7 8 9 10 6 C 0.000000 7 H 1.085416 0.000000 8 H 1.084222 1.752278 0.000000 9 C 3.420228 4.385997 3.692086 0.000000 10 H 3.620686 4.491317 4.145573 1.073928 0.000000 11 H 4.317139 5.332124 4.404182 1.073587 1.824574 12 C 2.525911 3.442588 2.680559 1.315846 2.091240 13 H 2.980495 3.862095 2.742463 2.072500 3.041092 14 C 1.559590 2.169000 2.172046 2.503034 2.759851 15 H 2.169000 2.401400 2.560071 3.287671 3.655886 16 H 2.172046 2.560071 3.054868 2.667035 2.502886 11 12 13 14 15 11 H 0.000000 12 C 2.091912 0.000000 13 H 2.416525 1.076824 0.000000 14 C 3.484501 1.507858 2.198306 0.000000 15 H 4.175369 2.134787 2.445137 1.085416 0.000000 16 H 3.731974 2.142568 3.059787 1.084222 1.752278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9736840 2.7397616 1.9990900 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2975982405 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) = -231.690087982 A.U. after 10 cycles Convg = 0.1964D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 7.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-10 3.97D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-15 1.63D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001459376 0.000484748 -0.000120021 2 1 -0.000210105 0.000053085 0.000027536 3 1 -0.000139863 0.000080598 -0.000005282 4 6 -0.000316899 -0.000174814 -0.000124495 5 1 0.000047741 -0.000021548 -0.000036205 6 6 0.000079898 -0.000325220 -0.000218316 7 1 0.000024892 -0.000040403 -0.000059087 8 1 0.000025774 -0.000056805 0.000014101 9 6 0.001459195 0.000485284 0.000120027 10 1 0.000210084 0.000053163 -0.000027534 11 1 0.000139833 0.000080650 0.000005283 12 6 0.000316966 -0.000174696 0.000124494 13 1 -0.000047732 -0.000021565 0.000036205 14 6 -0.000079778 -0.000325251 0.000218311 15 1 -0.000024878 -0.000040413 0.000059086 16 1 -0.000025753 -0.000056814 -0.000014101 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459376 RMS 0.000339923 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 9.11240 # 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 -1.769838 -1.138800 -0.339466 2 1 0 -1.406710 -1.331441 -1.331721 3 1 0 -2.329050 -1.928850 0.124892 4 6 0 -1.535505 0.000684 0.275358 5 1 0 -1.904510 0.152897 1.275539 6 6 0 -0.721883 1.134849 -0.294878 7 1 0 -1.197754 2.081286 -0.058053 8 1 0 -0.665773 1.054798 -1.374702 9 6 0 1.770259 -1.138150 0.339453 10 1 0 1.407203 -1.330937 1.331706 11 1 0 2.329762 -1.927988 -0.124915 12 6 0 1.535504 0.001254 -0.275358 13 1 0 1.904453 0.153616 -1.275538 14 6 0 0.721463 1.135112 0.294891 15 1 0 1.196985 2.081727 0.058077 16 1 0 0.665383 1.055028 1.374715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074031 0.000000 3 H 1.073557 1.824645 0.000000 4 C 1.315806 2.091375 2.091759 0.000000 5 H 2.072405 3.041196 2.416174 1.076892 0.000000 6 C 2.503933 2.761634 3.485032 1.507806 2.197509 7 H 3.282595 3.648644 4.170670 2.134043 2.448807 8 H 2.665060 2.498995 3.730607 2.142496 3.061319 9 C 3.604611 3.594902 4.180380 3.497016 4.005869 10 H 3.594902 3.874526 3.971585 3.398325 3.629375 11 H 4.180380 3.971584 4.665505 4.338235 4.921425 12 C 3.497016 3.398324 4.338235 3.119997 3.776503 13 H 4.005868 3.629374 4.921424 3.776503 4.584343 14 C 3.432152 3.641274 4.326938 2.526106 2.970211 15 H 4.396803 4.512260 5.340610 3.441577 3.849918 16 H 3.698865 4.160962 4.408198 2.676590 2.725441 6 7 8 9 10 6 C 0.000000 7 H 1.085487 0.000000 8 H 1.084240 1.752212 0.000000 9 C 3.432153 4.396803 3.698865 0.000000 10 H 3.641275 4.512260 4.160962 1.074031 0.000000 11 H 4.326938 5.340610 4.408198 1.073557 1.824645 12 C 2.526106 3.441577 2.676590 1.315806 2.091375 13 H 2.970211 3.849918 2.725440 2.072405 3.041196 14 C 1.559191 2.168688 2.172192 2.503933 2.761634 15 H 2.168688 2.397552 2.564626 3.282594 3.648644 16 H 2.172192 2.564626 3.054713 2.665060 2.498994 11 12 13 14 15 11 H 0.000000 12 C 2.091759 0.000000 13 H 2.416174 1.076892 0.000000 14 C 3.485032 1.507806 2.197509 0.000000 15 H 4.170670 2.134043 2.448807 1.085487 0.000000 16 H 3.730607 2.142496 3.061319 1.084240 1.752212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0096593 2.6928487 1.9817008 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9635696943 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) = -231.690306671 A.U. after 10 cycles Convg = 0.2028D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 6.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 3.86D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-15 1.61D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001182649 0.000479106 -0.000143002 2 1 -0.000184616 0.000067155 0.000040892 3 1 -0.000113202 0.000063930 -0.000008824 4 6 -0.000244331 -0.000238895 -0.000104609 5 1 0.000052293 -0.000040754 -0.000048124 6 6 0.000047145 -0.000261485 -0.000130065 7 1 0.000016288 -0.000030187 -0.000035129 8 1 0.000014365 -0.000039165 0.000009597 9 6 0.001182470 0.000479540 0.000143007 10 1 0.000184591 0.000067224 -0.000040891 11 1 0.000113178 0.000063972 0.000008825 12 6 0.000244420 -0.000238804 0.000104607 13 1 -0.000052277 -0.000040773 0.000048123 14 6 -0.000047048 -0.000261503 0.000130062 15 1 -0.000016277 -0.000030193 0.000035129 16 1 -0.000014350 -0.000039170 -0.000009597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182649 RMS 0.000283731 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 9.42652 # 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 -1.796832 -1.132092 -0.344909 2 1 0 -1.449725 -1.321993 -1.343523 3 1 0 -2.360352 -1.918089 0.121046 4 6 0 -1.539129 -0.000613 0.275259 5 1 0 -1.893239 0.148844 1.281304 6 6 0 -0.720865 1.129212 -0.296819 7 1 0 -1.195872 2.077325 -0.064654 8 1 0 -0.662519 1.045215 -1.376252 9 6 0 1.797250 -1.131432 0.344896 10 1 0 1.450214 -1.321473 1.343508 11 1 0 2.361060 -1.917216 -0.121068 12 6 0 1.539129 -0.000041 -0.275259 13 1 0 1.893183 0.149558 -1.281302 14 6 0 0.720447 1.129475 0.296832 15 1 0 1.195104 2.077766 0.064678 16 1 0 0.662132 1.045443 1.376264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074139 0.000000 3 H 1.073527 1.824701 0.000000 4 C 1.315776 2.091530 2.091628 0.000000 5 H 2.072356 3.041346 2.415907 1.076967 0.000000 6 C 2.504698 2.763193 3.485481 1.507758 2.196829 7 H 3.277202 3.640785 4.165793 2.133352 2.452950 8 H 2.662893 2.494882 3.729036 2.142356 3.062802 9 C 3.659679 3.664686 4.237286 3.523496 4.016923 10 H 3.664686 3.953453 4.046082 3.438313 3.652996 11 H 4.237286 4.046082 4.727616 4.363705 4.932982 12 C 3.523496 3.438313 4.363705 3.127098 3.771764 13 H 4.016923 3.652995 4.932982 3.771764 4.572083 14 C 3.444301 3.661982 4.337035 2.526509 2.960098 15 H 4.407111 4.531723 5.348954 3.440935 3.839112 16 H 3.708180 4.178749 4.415145 2.674321 2.709766 6 7 8 9 10 6 C 0.000000 7 H 1.085565 0.000000 8 H 1.084267 1.752143 0.000000 9 C 3.444301 4.407111 3.708180 0.000000 10 H 3.661982 4.531724 4.178749 1.074139 0.000000 11 H 4.337035 5.348954 4.415146 1.073527 1.824701 12 C 2.526509 3.440935 2.674321 1.315776 2.091530 13 H 2.960097 3.839112 2.709765 2.072356 3.041346 14 C 1.558783 2.168265 2.172304 2.504698 2.763193 15 H 2.168265 2.394471 2.567723 3.277202 3.640784 16 H 2.172304 2.567724 3.054675 2.662893 2.494882 11 12 13 14 15 11 H 0.000000 12 C 2.091628 0.000000 13 H 2.415907 1.076967 0.000000 14 C 3.485481 1.507758 2.196829 0.000000 15 H 4.165793 2.133352 2.452950 1.085565 0.000000 16 H 3.729036 2.142356 3.062802 1.084267 1.752143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0464443 2.6477042 1.9649775 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6433186130 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) = -231.690487805 A.U. after 10 cycles Convg = 0.1987D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 6.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 3.76D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-15 1.57D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000945172 0.000479786 -0.000158350 2 1 -0.000165666 0.000082145 0.000063945 3 1 -0.000091850 0.000047832 -0.000011049 4 6 -0.000186255 -0.000300075 -0.000090020 5 1 0.000058838 -0.000059819 -0.000069056 6 6 0.000022171 -0.000205138 -0.000060507 7 1 0.000008594 -0.000020487 -0.000015886 8 1 0.000005777 -0.000024483 0.000005130 9 6 0.000944994 0.000480132 0.000158356 10 1 0.000165635 0.000082207 -0.000063943 11 1 0.000091832 0.000047866 0.000011049 12 6 0.000186366 -0.000300005 0.000090016 13 1 -0.000058816 -0.000059841 0.000069054 14 6 -0.000022095 -0.000205146 0.000060505 15 1 -0.000008587 -0.000020490 0.000015886 16 1 -0.000005768 -0.000024485 -0.000005130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945172 RMS 0.000240662 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 = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 9.74056 # 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 -1.823267 -1.124792 -0.351769 2 1 0 -1.494005 -1.309085 -1.357575 3 1 0 -2.389772 -1.908121 0.114994 4 6 0 -1.541605 -0.003056 0.275591 5 1 0 -1.878969 0.140843 1.288267 6 6 0 -0.720360 1.124045 -0.297470 7 1 0 -1.194642 2.073129 -0.067390 8 1 0 -0.661587 1.038155 -1.376768 9 6 0 1.823683 -1.124123 0.351756 10 1 0 1.494488 -1.308548 1.357560 11 1 0 2.390476 -1.907237 -0.115016 12 6 0 1.541606 -0.002483 -0.275591 13 1 0 1.878916 0.141552 -1.288265 14 6 0 0.719945 1.124308 0.297483 15 1 0 1.193877 2.073570 0.067414 16 1 0 0.661204 1.038383 1.376780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074255 0.000000 3 H 1.073499 1.824747 0.000000 4 C 1.315753 2.091700 2.091519 0.000000 5 H 2.072354 3.041540 2.415728 1.077048 0.000000 6 C 2.505319 2.764501 3.485842 1.507713 2.196275 7 H 3.271505 3.632295 4.160764 2.132736 2.457609 8 H 2.660538 2.490546 3.727267 2.142159 3.064245 9 C 3.714188 3.736720 4.292308 3.547923 4.023285 10 H 3.736720 4.037703 4.122006 3.477475 3.672295 11 H 4.292308 4.122006 4.785779 4.386314 4.938825 12 C 3.547923 3.477475 4.386314 3.132092 3.763845 13 H 4.023284 3.672294 4.938825 3.763845 4.556338 14 C 3.456574 3.682688 4.347328 2.527061 2.950120 15 H 4.416830 4.549467 5.357113 3.440723 3.829921 16 H 3.720189 4.199074 4.425205 2.673870 2.695531 6 7 8 9 10 6 C 0.000000 7 H 1.085653 0.000000 8 H 1.084304 1.752082 0.000000 9 C 3.456575 4.416830 3.720189 0.000000 10 H 3.682688 4.549467 4.199075 1.074255 0.000000 11 H 4.347329 5.357113 4.425206 1.073499 1.824747 12 C 2.527061 3.440723 2.673870 1.315753 2.091700 13 H 2.950120 3.829921 2.695531 2.072354 3.041540 14 C 1.558348 2.167727 2.172365 2.505319 2.764501 15 H 2.167727 2.392320 2.569142 3.271505 3.632295 16 H 2.172365 2.569142 3.054800 2.660538 2.490546 11 12 13 14 15 11 H 0.000000 12 C 2.091519 0.000000 13 H 2.415728 1.077048 0.000000 14 C 3.485842 1.507713 2.196275 0.000000 15 H 4.160764 2.132736 2.457609 1.085653 0.000000 16 H 3.727267 2.142159 3.064245 1.084304 1.752082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0834820 2.6049613 1.9491964 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3423268177 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) = -231.690639731 A.U. after 10 cycles Convg = 0.2176D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-07 6.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-10 3.66D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-15 1.52D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000748159 0.000484307 -0.000166412 2 1 -0.000152907 0.000097294 0.000097725 3 1 -0.000075078 0.000033534 -0.000013071 4 6 -0.000144974 -0.000354423 -0.000080278 5 1 0.000066900 -0.000077833 -0.000100203 6 6 0.000004371 -0.000156759 -0.000009342 7 1 0.000003187 -0.000013283 -0.000001749 8 1 -0.000000527 -0.000013030 0.000003077 9 6 0.000747979 0.000484580 0.000166418 10 1 0.000152871 0.000097352 -0.000097723 11 1 0.000075066 0.000033562 0.000013072 12 6 0.000145105 -0.000354369 0.000080275 13 1 -0.000066871 -0.000077858 0.000100201 14 6 -0.000004312 -0.000156760 0.000009340 15 1 -0.000003182 -0.000013285 0.000001749 16 1 0.000000532 -0.000013030 -0.000003077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748159 RMS 0.000211149 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 = 0.31399 NET REACTION COORDINATE UP TO THIS POINT = 10.05455 # 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 -1.848817 -1.116979 -0.359900 2 1 0 -1.539114 -1.292739 -1.373541 3 1 0 -2.416900 -1.899119 0.106881 4 6 0 -1.542820 -0.006669 0.276292 5 1 0 -1.861668 0.128810 1.296191 6 6 0 -0.720359 1.119453 -0.296854 7 1 0 -1.194139 2.068769 -0.066224 8 1 0 -0.662925 1.033798 -1.376293 9 6 0 1.849230 -1.116300 0.359887 10 1 0 1.539592 -1.292187 1.373526 11 1 0 2.417601 -1.898225 -0.106903 12 6 0 1.542822 -0.006096 -0.276292 13 1 0 1.861620 0.129513 -1.296189 14 6 0 0.719946 1.119715 0.296867 15 1 0 1.193375 2.069209 0.066248 16 1 0 0.662543 1.034027 1.376305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074372 0.000000 3 H 1.073474 1.824789 0.000000 4 C 1.315737 2.091875 2.091431 0.000000 5 H 2.072388 3.041761 2.415623 1.077132 0.000000 6 C 2.505797 2.765554 3.486119 1.507676 2.195848 7 H 3.265553 3.623234 4.155628 2.132214 2.462765 8 H 2.658051 2.486060 3.725350 2.141920 3.065641 9 C 3.767446 3.810090 4.344730 3.569912 4.024640 10 H 3.810090 4.126114 4.198403 3.515358 3.686974 11 H 4.344730 4.198402 4.839225 4.405650 4.938591 12 C 3.569912 3.515358 4.405650 3.134730 3.752526 13 H 4.024639 3.686974 4.938591 3.752526 4.536883 14 C 3.468816 3.703182 4.357666 2.527701 2.940284 15 H 4.425870 4.565324 5.365012 3.440951 3.822459 16 H 3.734724 4.221704 4.438214 2.675201 2.682811 6 7 8 9 10 6 C 0.000000 7 H 1.085752 0.000000 8 H 1.084354 1.752036 0.000000 9 C 3.468817 4.425870 3.734724 0.000000 10 H 3.703182 4.565325 4.221705 1.074372 0.000000 11 H 4.357666 5.365012 4.438214 1.073474 1.824789 12 C 2.527701 3.440951 2.675201 1.315737 2.091875 13 H 2.940284 3.822459 2.682811 2.072388 3.041761 14 C 1.557878 2.167085 2.172366 2.505797 2.765554 15 H 2.167085 2.391186 2.568822 3.265553 3.623234 16 H 2.172366 2.568822 3.055103 2.658051 2.486060 11 12 13 14 15 11 H 0.000000 12 C 2.091431 0.000000 13 H 2.415623 1.077132 0.000000 14 C 3.486119 1.507676 2.195848 0.000000 15 H 4.155628 2.132214 2.462765 1.085752 0.000000 16 H 3.725350 2.141920 3.065641 1.084354 1.752036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1203020 2.5651222 1.9345572 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0651087410 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) = -231.690770055 A.U. after 10 cycles Convg = 0.2472D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 6.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-10 3.56D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.03D-15 1.46D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000591449 0.000488295 -0.000168532 2 1 -0.000144718 0.000110798 0.000139105 3 1 -0.000061770 0.000022368 -0.000015883 4 6 -0.000119647 -0.000396971 -0.000074217 5 1 0.000075120 -0.000093084 -0.000138861 6 6 -0.000007661 -0.000116598 0.000025172 7 1 0.000000961 -0.000010148 0.000007360 8 1 -0.000005210 -0.000004817 0.000005063 9 6 0.000591268 0.000488510 0.000168537 10 1 0.000144677 0.000110853 -0.000139103 11 1 0.000061762 0.000022391 0.000015884 12 6 0.000119794 -0.000396926 0.000074212 13 1 -0.000075085 -0.000093113 0.000138859 14 6 0.000007705 -0.000116595 -0.000025173 15 1 -0.000000957 -0.000010148 -0.000007360 16 1 0.000005212 -0.000004815 -0.000005063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591449 RMS 0.000193574 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 10.36858 # 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 -1.873300 -1.108754 -0.368999 2 1 0 -1.584569 -1.273323 -1.390795 3 1 0 -2.441655 -1.891092 0.097071 4 6 0 -1.542829 -0.011347 0.277230 5 1 0 -1.841686 0.113102 1.304642 6 6 0 -0.720792 1.115444 -0.295133 7 1 0 -1.194314 2.064295 -0.061566 8 1 0 -0.666225 1.031985 -1.374953 9 6 0 1.873710 -1.108067 0.368986 10 1 0 1.585040 -1.272753 1.390780 11 1 0 2.442354 -1.890189 -0.097093 12 6 0 1.542833 -0.010774 -0.277230 13 1 0 1.841644 0.113797 -1.304641 14 6 0 0.720380 1.115707 0.295146 15 1 0 1.193552 2.064735 0.061590 16 1 0 0.665843 1.032215 1.374965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074484 0.000000 3 H 1.073453 1.824824 0.000000 4 C 1.315723 2.092040 2.091360 0.000000 5 H 2.072440 3.041984 2.415571 1.077209 0.000000 6 C 2.506150 2.766368 3.486324 1.507648 2.195535 7 H 3.259414 3.613701 4.150435 2.131791 2.468354 8 H 2.655511 2.481542 3.723357 2.141655 3.066967 9 C 3.818992 3.883791 4.394251 3.589421 4.021302 10 H 3.883791 4.217059 4.274377 3.551718 3.697359 11 H 4.394251 4.274377 4.887867 4.421747 4.932649 12 C 3.589421 3.551718 4.421746 3.135081 3.737998 13 H 4.021301 3.697358 4.932649 3.737998 4.513898 14 C 3.480876 3.723258 4.367899 2.528376 2.930611 15 H 4.434188 4.579302 5.372575 3.441569 3.816637 16 H 3.751321 4.246091 4.453682 2.678111 2.671594 6 7 8 9 10 6 C 0.000000 7 H 1.085861 0.000000 8 H 1.084414 1.752007 0.000000 9 C 3.480876 4.434188 3.751321 0.000000 10 H 3.723258 4.579302 4.246091 1.074484 0.000000 11 H 4.367899 5.372575 4.453682 1.073453 1.824824 12 C 2.528376 3.441569 2.678111 1.315723 2.092040 13 H 2.930611 3.816637 2.671594 2.072440 3.041984 14 C 1.557372 2.166361 2.172306 2.506150 2.766368 15 H 2.166361 2.391040 2.566904 3.259414 3.613701 16 H 2.172306 2.566904 3.055561 2.655511 2.481542 11 12 13 14 15 11 H 0.000000 12 C 2.091360 0.000000 13 H 2.415571 1.077209 0.000000 14 C 3.486324 1.507648 2.195535 0.000000 15 H 4.150435 2.131791 2.468354 1.085861 0.000000 16 H 3.723357 2.141655 3.066967 1.084414 1.752007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1567529 2.5283292 1.9210914 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8133523569 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) = -231.690884912 A.U. after 10 cycles Convg = 0.2638D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 6.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 3.99D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-15 1.36D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000471943 0.000488276 -0.000166074 2 1 -0.000138627 0.000120700 0.000181700 3 1 -0.000051015 0.000014922 -0.000019615 4 6 -0.000106627 -0.000424873 -0.000070870 5 1 0.000081619 -0.000103944 -0.000179092 6 6 -0.000015523 -0.000084698 0.000046149 7 1 0.000001630 -0.000011047 0.000012219 8 1 -0.000008729 0.000000533 0.000010684 9 6 0.000471763 0.000488448 0.000166079 10 1 0.000138582 0.000120753 -0.000181697 11 1 0.000051010 0.000014941 0.000019615 12 6 0.000106784 -0.000424833 0.000070865 13 1 -0.000081580 -0.000103976 0.000179090 14 6 0.000015555 -0.000084691 -0.000046150 15 1 -0.000001626 -0.000011047 -0.000012219 16 1 0.000008729 0.000000536 -0.000010684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488448 RMS 0.000184299 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 = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 10.68269 # 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 -1.896737 -1.100206 -0.378711 2 1 0 -1.630020 -1.251378 -1.408630 3 1 0 -2.464293 -1.883896 0.086021 4 6 0 -1.541821 -0.016908 0.278245 5 1 0 -1.819582 0.094344 1.313132 6 6 0 -0.721554 1.111937 -0.292558 7 1 0 -1.195035 2.059724 -0.054113 8 1 0 -0.671033 1.032295 -1.372928 9 6 0 1.897144 -1.099510 0.378698 10 1 0 1.630482 -1.250792 1.408616 11 1 0 2.464988 -1.882985 -0.086043 12 6 0 1.541827 -0.016335 -0.278246 13 1 0 1.819547 0.095032 -1.313131 14 6 0 0.721143 1.112201 0.292571 15 1 0 1.194274 2.060165 0.054137 16 1 0 0.670652 1.032527 1.372940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074582 0.000000 3 H 1.073436 1.824849 0.000000 4 C 1.315710 2.092187 2.091304 0.000000 5 H 2.072495 3.042186 2.415551 1.077274 0.000000 6 C 2.506404 2.766982 3.486471 1.507629 2.195314 7 H 3.253139 3.603793 4.145214 2.131460 2.474296 8 H 2.652995 2.477114 3.721355 2.141371 3.068198 9 C 3.868747 3.957081 4.441064 3.606743 4.014039 10 H 3.957081 4.309031 4.349397 3.586602 3.704248 11 H 4.441064 4.349397 4.932283 4.435028 4.921897 12 C 3.606743 3.586602 4.435028 3.133460 3.720727 13 H 4.014039 3.704248 4.921897 3.720727 4.487820 14 C 3.492658 3.742800 4.377928 2.529050 2.921106 15 H 4.441808 4.591584 5.379754 3.442481 3.812198 16 H 3.769392 4.271586 4.470969 2.682295 2.661772 6 7 8 9 10 6 C 0.000000 7 H 1.085974 0.000000 8 H 1.084479 1.751987 0.000000 9 C 3.492658 4.441808 3.769393 0.000000 10 H 3.742800 4.591584 4.271586 1.074582 0.000000 11 H 4.377929 5.379754 4.470969 1.073436 1.824849 12 C 2.529050 3.442481 2.682295 1.315710 2.092187 13 H 2.921106 3.812198 2.661772 2.072495 3.042186 14 C 1.556839 2.165578 2.172194 2.506404 2.766982 15 H 2.165578 2.391761 2.563670 3.253139 3.603793 16 H 2.172194 2.563670 3.056127 2.652995 2.477114 11 12 13 14 15 11 H 0.000000 12 C 2.091304 0.000000 13 H 2.415551 1.077274 0.000000 14 C 3.486471 1.507629 2.195314 0.000000 15 H 4.145214 2.131460 2.474296 1.085974 0.000000 16 H 3.721355 2.141371 3.068198 1.084479 1.751987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1930641 2.4943351 1.9086608 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5855394514 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) = -231.690988668 A.U. after 10 cycles Convg = 0.2622D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D+01 2.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-07 6.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-10 3.95D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.85D-15 1.31D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000383329 0.000483726 -0.000159975 2 1 -0.000132504 0.000126103 0.000219768 3 1 -0.000042389 0.000010708 -0.000023611 4 6 -0.000101643 -0.000439320 -0.000069821 5 1 0.000085020 -0.000109894 -0.000215364 6 6 -0.000020472 -0.000060668 0.000057367 7 1 0.000003969 -0.000014444 0.000014086 8 1 -0.000011265 0.000003677 0.000017942 9 6 0.000383150 0.000483866 0.000159981 10 1 0.000132457 0.000126154 -0.000219766 11 1 0.000042385 0.000010724 0.000023611 12 6 0.000101805 -0.000439282 0.000069816 13 1 -0.000084979 -0.000109928 0.000215362 14 6 0.000020494 -0.000060659 -0.000057368 15 1 -0.000003964 -0.000014445 -0.000014086 16 1 0.000011263 0.000003681 -0.000017942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483866 RMS 0.000179458 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 10.99688 # 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 -1.919292 -1.091389 -0.388724 2 1 0 -1.675301 -1.227440 -1.426443 3 1 0 -2.485247 -1.877312 0.074151 4 6 0 -1.540033 -0.023158 0.279192 5 1 0 -1.795929 0.073200 1.321237 6 6 0 -0.722536 1.108808 -0.289381 7 1 0 -1.196144 2.055048 -0.044611 8 1 0 -0.676893 1.034226 -1.370395 9 6 0 1.919695 -1.090684 0.388711 10 1 0 1.675754 -1.226837 1.426429 11 1 0 2.485940 -1.876393 -0.074172 12 6 0 1.540041 -0.022585 -0.279192 13 1 0 1.795902 0.073879 -1.321236 14 6 0 0.722126 1.109071 0.289394 15 1 0 1.195384 2.055489 0.044635 16 1 0 0.676511 1.034460 1.370407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074664 0.000000 3 H 1.073421 1.824863 0.000000 4 C 1.315700 2.092316 2.091258 0.000000 5 H 2.072547 3.042361 2.415549 1.077323 0.000000 6 C 2.506583 2.767440 3.486576 1.507621 2.195165 7 H 3.246755 3.593574 4.139969 2.131207 2.480525 8 H 2.650560 2.472871 3.719396 2.141076 3.069315 9 C 3.916915 4.029576 4.485671 3.622337 4.003760 10 H 4.029576 4.400960 4.423314 3.620260 3.708605 11 H 4.485671 4.423313 4.973399 4.446100 4.907391 12 C 3.622337 3.620260 4.446100 3.130279 3.701250 13 H 4.003760 3.708605 4.907390 3.701250 4.459139 14 C 3.504135 3.761787 4.387716 2.529706 2.911758 15 H 4.448803 4.602448 5.386542 3.443588 3.808824 16 H 3.788399 4.297625 4.489477 2.687447 2.653186 6 7 8 9 10 6 C 0.000000 7 H 1.086088 0.000000 8 H 1.084544 1.751971 0.000000 9 C 3.504135 4.448803 3.788399 0.000000 10 H 3.761787 4.602448 4.297625 1.074664 0.000000 11 H 4.387716 5.386542 4.489477 1.073421 1.824863 12 C 2.529706 3.443588 2.687447 1.315700 2.092316 13 H 2.911758 3.808824 2.653186 2.072547 3.042361 14 C 1.556288 2.164761 2.172040 2.506583 2.767440 15 H 2.164761 2.393193 2.559435 3.246755 3.593574 16 H 2.172040 2.559435 3.056746 2.650560 2.472871 11 12 13 14 15 11 H 0.000000 12 C 2.091258 0.000000 13 H 2.415549 1.077323 0.000000 14 C 3.486576 1.507621 2.195165 0.000000 15 H 4.139969 2.131207 2.480525 1.086088 0.000000 16 H 3.719396 2.141076 3.069315 1.084544 1.751971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2297091 2.4626707 1.8970359 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3781477265 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) = -231.691084127 A.U. after 10 cycles Convg = 0.2511D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D+01 2.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 6.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.80D-10 3.81D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.63D-15 1.31D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000317643 0.000476120 -0.000150907 2 1 -0.000125264 0.000127357 0.000250798 3 1 -0.000035665 0.000008690 -0.000027142 4 6 -0.000101482 -0.000444017 -0.000070844 5 1 0.000085007 -0.000111548 -0.000245126 6 6 -0.000023355 -0.000043420 0.000062231 7 1 0.000006742 -0.000018588 0.000014163 8 1 -0.000012901 0.000005310 0.000024889 9 6 0.000317468 0.000476235 0.000150913 10 1 0.000125217 0.000127406 -0.000250796 11 1 0.000035662 0.000008703 0.000027142 12 6 0.000101646 -0.000443980 0.000070839 13 1 -0.000084966 -0.000111582 0.000245124 14 6 0.000023371 -0.000043411 -0.000062231 15 1 -0.000006735 -0.000018590 -0.000014163 16 1 0.000012899 0.000005315 -0.000024889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476235 RMS 0.000176445 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 11.31114 # 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 -1.941171 -1.082327 -0.398810 2 1 0 -1.720372 -1.201933 -1.443793 3 1 0 -2.504969 -1.871118 0.061778 4 6 0 -1.537681 -0.029935 0.279957 5 1 0 -1.771201 0.050224 1.328644 6 6 0 -0.723653 1.105930 -0.285815 7 1 0 -1.197501 2.050243 -0.033689 8 1 0 -0.683427 1.037323 -1.367501 9 6 0 1.941571 -1.081614 0.398797 10 1 0 1.720815 -1.201315 1.443779 11 1 0 2.505660 -1.870192 -0.061800 12 6 0 1.537692 -0.029364 -0.279957 13 1 0 1.771182 0.050893 -1.328643 14 6 0 0.723245 1.106193 0.285828 15 1 0 1.196743 2.050685 0.033713 16 1 0 0.683044 1.037560 1.367513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074731 0.000000 3 H 1.073407 1.824869 0.000000 4 C 1.315696 2.092431 2.091221 0.000000 5 H 2.072596 3.042513 2.415558 1.077358 0.000000 6 C 2.506708 2.767777 3.486649 1.507623 2.195073 7 H 3.240270 3.583077 4.134690 2.131018 2.486998 8 H 2.648245 2.468875 3.717511 2.140773 3.070312 9 C 3.963819 4.101151 4.528643 3.636666 3.991283 10 H 4.101151 4.492198 4.496200 3.653000 3.711304 11 H 4.528643 4.496200 5.012152 4.455552 4.890078 12 C 3.636666 3.653000 4.455552 3.125927 3.680041 13 H 3.991283 3.711304 4.890078 3.680041 4.428278 14 C 3.515318 3.780251 4.397266 2.530337 2.902550 15 H 4.455260 4.612170 5.392959 3.444807 3.806229 16 H 3.807928 4.323792 4.508745 2.693314 2.645687 6 7 8 9 10 6 C 0.000000 7 H 1.086198 0.000000 8 H 1.084606 1.751951 0.000000 9 C 3.515318 4.455260 3.807928 0.000000 10 H 3.780251 4.612170 4.323792 1.074731 0.000000 11 H 4.397266 5.392959 4.508745 1.073407 1.824869 12 C 2.530337 3.444807 2.693314 1.315696 2.092431 13 H 2.902550 3.806229 2.645687 2.072596 3.042513 14 C 1.555727 2.163928 2.171857 2.506708 2.767777 15 H 2.163928 2.395193 2.554475 3.240270 3.583077 16 H 2.171857 2.554475 3.057376 2.648245 2.468875 11 12 13 14 15 11 H 0.000000 12 C 2.091221 0.000000 13 H 2.415558 1.077358 0.000000 14 C 3.486649 1.507623 2.195073 0.000000 15 H 4.134690 2.131018 2.486998 1.086198 0.000000 16 H 3.717511 2.140773 3.070312 1.084606 1.751951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2672227 2.4328389 1.8859810 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1871988393 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) = -231.691172945 A.U. after 10 cycles Convg = 0.2407D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 6.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-10 3.87D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-15 1.33D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000267243 0.000466971 -0.000139413 2 1 -0.000116656 0.000125379 0.000275009 3 1 -0.000030531 0.000007918 -0.000029834 4 6 -0.000104248 -0.000442600 -0.000073587 5 1 0.000082021 -0.000109946 -0.000268447 6 6 -0.000024761 -0.000031383 0.000063181 7 1 0.000009239 -0.000022401 0.000013274 8 1 -0.000013761 0.000005977 0.000030545 9 6 0.000267071 0.000467068 0.000139418 10 1 0.000116610 0.000125425 -0.000275007 11 1 0.000030528 0.000007929 0.000029834 12 6 0.000104411 -0.000442562 0.000073582 13 1 -0.000081980 -0.000109979 0.000268445 14 6 0.000024773 -0.000031373 -0.000063181 15 1 -0.000009231 -0.000022404 -0.000013275 16 1 0.000013758 0.000005982 -0.000030545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467068 RMS 0.000173965 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 11.62543 # 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 -1.962560 -1.073029 -0.408813 2 1 0 -1.765241 -1.175164 -1.460384 3 1 0 -2.523837 -1.865138 0.049123 4 6 0 -1.534937 -0.037122 0.280460 5 1 0 -1.745753 0.025827 1.335137 6 6 0 -0.724842 1.103201 -0.282013 7 1 0 -1.199003 2.045287 -0.021818 8 1 0 -0.690361 1.041239 -1.364357 9 6 0 1.962956 -1.072309 0.408801 10 1 0 1.765675 -1.174529 1.460370 11 1 0 2.524526 -1.864205 -0.049144 12 6 0 1.534951 -0.036552 -0.280461 13 1 0 1.745743 0.026487 -1.335137 14 6 0 0.724434 1.103465 0.282026 15 1 0 1.198248 2.045730 0.021842 16 1 0 0.689976 1.041478 1.364369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074787 0.000000 3 H 1.073393 1.824867 0.000000 4 C 1.315699 2.092539 2.091191 0.000000 5 H 2.072644 3.042647 2.415574 1.077381 0.000000 6 C 2.506791 2.768020 3.486698 1.507636 2.195032 7 H 3.233679 3.572311 4.129363 2.130881 2.493688 8 H 2.646069 2.465164 3.715721 2.140466 3.071186 9 C 4.009760 4.171797 4.570477 3.650116 3.977251 10 H 4.171797 4.582377 4.568203 3.685095 3.713040 11 H 4.570477 4.568203 5.049319 4.463867 4.870701 12 C 3.650116 3.685095 4.463867 3.120713 3.657467 13 H 3.977251 3.713040 4.870701 3.657467 4.395555 14 C 3.526234 3.798240 4.406599 2.530949 2.893470 15 H 4.461259 4.620976 5.399032 3.446079 3.804194 16 H 3.827697 4.349807 4.528452 2.699718 2.639162 6 7 8 9 10 6 C 0.000000 7 H 1.086305 0.000000 8 H 1.084664 1.751925 0.000000 9 C 3.526234 4.461259 3.827697 0.000000 10 H 3.798240 4.620976 4.349807 1.074787 0.000000 11 H 4.406599 5.399032 4.528452 1.073393 1.824867 12 C 2.530949 3.446079 2.699718 1.315699 2.092539 13 H 2.893470 3.804194 2.639162 2.072644 3.042647 14 C 1.555166 2.163091 2.171657 2.506791 2.768020 15 H 2.163091 2.397649 2.548998 3.233679 3.572311 16 H 2.171657 2.548998 3.057985 2.646069 2.465164 11 12 13 14 15 11 H 0.000000 12 C 2.091191 0.000000 13 H 2.415574 1.077381 0.000000 14 C 3.486698 1.507636 2.195032 0.000000 15 H 4.129363 2.130881 2.493688 1.086305 0.000000 16 H 3.715721 2.140466 3.071186 1.084664 1.751925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3060869 2.4044221 1.8752999 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0092108535 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) = -231.691255971 A.U. after 10 cycles Convg = 0.2370D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D+01 2.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 7.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-10 3.88D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.14D-15 1.39D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225886 0.000456929 -0.000125869 2 1 -0.000106768 0.000121033 0.000293761 3 1 -0.000026573 0.000007768 -0.000031633 4 6 -0.000108977 -0.000437400 -0.000077556 5 1 0.000076714 -0.000105995 -0.000286527 6 6 -0.000025103 -0.000022960 0.000061675 7 1 0.000011235 -0.000025484 0.000011863 8 1 -0.000014000 0.000006032 0.000034740 9 6 0.000225718 0.000457010 0.000125875 10 1 0.000106724 0.000121075 -0.000293759 11 1 0.000026570 0.000007777 0.000031633 12 6 0.000109138 -0.000437360 0.000077551 13 1 -0.000076674 -0.000106026 0.000286525 14 6 0.000025111 -0.000022950 -0.000061675 15 1 -0.000011226 -0.000025488 -0.000011863 16 1 0.000013997 0.000006038 -0.000034740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457010 RMS 0.000171453 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.93973 # 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 -1.983604 -1.063499 -0.418633 2 1 0 -1.809928 -1.147344 -1.476023 3 1 0 -2.542136 -1.859236 0.036327 4 6 0 -1.531931 -0.044634 0.280649 5 1 0 -1.719845 0.000303 1.340576 6 6 0 -0.726060 1.100543 -0.278083 7 1 0 -1.200580 2.040161 -0.009329 8 1 0 -0.697505 1.045719 -1.361038 9 6 0 1.983996 -1.062771 0.418621 10 1 0 1.810351 -1.146692 1.476010 11 1 0 2.542822 -1.858297 -0.036349 12 6 0 1.531948 -0.044065 -0.280650 13 1 0 1.719845 0.000954 -1.340576 14 6 0 0.725654 1.100808 0.278096 15 1 0 1.199826 2.040604 0.009353 16 1 0 0.697118 1.045961 1.361050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074833 0.000000 3 H 1.073380 1.824862 0.000000 4 C 1.315709 2.092642 2.091169 0.000000 5 H 2.072694 3.042768 2.415598 1.077393 0.000000 6 C 2.506840 2.768181 3.486729 1.507660 2.195038 7 H 3.226973 3.561275 4.123973 2.130786 2.500580 8 H 2.644046 2.461754 3.714035 2.140157 3.071936 9 C 4.054978 4.241543 4.611548 3.662975 3.962142 10 H 4.241543 4.671287 4.639456 3.716756 3.714327 11 H 4.611548 4.639456 5.085478 4.471407 4.849809 12 C 3.662975 3.716756 4.471407 3.114869 3.633799 13 H 3.962142 3.714327 4.849809 3.633799 4.361197 14 C 3.536910 3.815795 4.415741 2.531548 2.884517 15 H 4.466862 4.629036 5.404791 3.447364 3.802560 16 H 3.847514 4.375483 4.548387 2.706534 2.633539 6 7 8 9 10 6 C 0.000000 7 H 1.086406 0.000000 8 H 1.084718 1.751889 0.000000 9 C 3.536910 4.466862 3.847514 0.000000 10 H 3.815795 4.629036 4.375483 1.074833 0.000000 11 H 4.415741 5.404791 4.548387 1.073380 1.824862 12 C 2.531548 3.447364 2.706534 1.315709 2.092642 13 H 2.884517 3.802560 2.633539 2.072694 3.042768 14 C 1.554609 2.162261 2.171445 2.506840 2.768181 15 H 2.162261 2.400479 2.543154 3.226973 3.561275 16 H 2.171445 2.543154 3.058551 2.644046 2.461754 11 12 13 14 15 11 H 0.000000 12 C 2.091169 0.000000 13 H 2.415598 1.077393 0.000000 14 C 3.486729 1.507660 2.195038 0.000000 15 H 4.123973 2.130786 2.500580 1.086406 0.000000 16 H 3.714035 2.140157 3.071936 1.084718 1.751889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3466965 2.3771071 1.8648453 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8414675741 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) = -231.691333468 A.U. after 10 cycles Convg = 0.2417D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-05 9.97D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 7.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.85D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-15 1.44D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188879 0.000445858 -0.000110433 2 1 -0.000095713 0.000114895 0.000308463 3 1 -0.000023375 0.000007885 -0.000032618 4 6 -0.000115248 -0.000429477 -0.000082223 5 1 0.000069624 -0.000100283 -0.000300636 6 6 -0.000024649 -0.000016833 0.000058449 7 1 0.000012744 -0.000027793 0.000010118 8 1 -0.000013753 0.000005679 0.000037661 9 6 0.000188715 0.000445926 0.000110438 10 1 0.000095670 0.000114934 -0.000308461 11 1 0.000023372 0.000007894 0.000032618 12 6 0.000115407 -0.000429436 0.000082218 13 1 -0.000069587 -0.000100313 0.000300635 14 6 0.000024655 -0.000016823 -0.000058450 15 1 -0.000012734 -0.000027797 -0.000010118 16 1 0.000013750 0.000005684 -0.000037661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445926 RMS 0.000168648 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 12.25403 # 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 -2.004407 -1.053736 -0.428203 2 1 0 -1.854440 -1.118623 -1.490582 3 1 0 -2.560077 -1.853315 0.023485 4 6 0 -1.528759 -0.052410 0.280487 5 1 0 -1.693674 -0.026136 1.344863 6 6 0 -0.727280 1.097901 -0.274101 7 1 0 -1.202182 2.034848 0.003542 8 1 0 -0.704725 1.050582 -1.357600 9 6 0 2.004797 -1.053000 0.428191 10 1 0 1.854853 -1.117955 1.490570 11 1 0 2.560761 -1.852369 -0.023507 12 6 0 1.528778 -0.051842 -0.280488 13 1 0 1.693683 -0.025495 -1.344864 14 6 0 0.726874 1.098166 0.274114 15 1 0 1.201430 2.035292 -0.003519 16 1 0 0.704337 1.050826 1.357613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074873 0.000000 3 H 1.073368 1.824855 0.000000 4 C 1.315727 2.092742 2.091155 0.000000 5 H 2.072747 3.042881 2.415632 1.077397 0.000000 6 C 2.506859 2.768266 3.486744 1.507697 2.195091 7 H 3.220143 3.549962 4.118506 2.130727 2.507661 8 H 2.642178 2.458654 3.712458 2.139849 3.072564 9 C 4.099650 4.310418 4.652135 3.675461 3.946317 10 H 4.310418 4.758795 4.710064 3.748135 3.715554 11 H 4.652135 4.710064 5.121054 4.478442 4.827813 12 C 3.675461 3.748135 4.478442 3.108573 3.609241 13 H 3.946317 3.715554 4.827813 3.609241 4.325369 14 C 3.547370 3.832948 4.424715 2.532143 2.875693 15 H 4.472119 4.636473 5.410262 3.448636 3.801216 16 H 3.867249 4.400689 4.568406 2.713678 2.628777 6 7 8 9 10 6 C 0.000000 7 H 1.086502 0.000000 8 H 1.084767 1.751843 0.000000 9 C 3.547370 4.472119 3.867249 0.000000 10 H 3.832948 4.636473 4.400689 1.074873 0.000000 11 H 4.424715 5.410262 4.568406 1.073368 1.824855 12 C 2.532143 3.448636 2.713678 1.315727 2.092742 13 H 2.875693 3.801216 2.628777 2.072747 3.042881 14 C 1.554061 2.161444 2.171229 2.506859 2.768266 15 H 2.161444 2.403622 2.537050 3.220143 3.549962 16 H 2.171229 2.537050 3.059059 2.642178 2.458654 11 12 13 14 15 11 H 0.000000 12 C 2.091155 0.000000 13 H 2.415632 1.077397 0.000000 14 C 3.486744 1.507697 2.195091 0.000000 15 H 4.118506 2.130727 2.507661 1.086502 0.000000 16 H 3.712458 2.139849 3.072564 1.084767 1.751843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3893712 2.3506650 1.8545092 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6818990321 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) = -231.691405230 A.U. after 10 cycles Convg = 0.2494D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-05 9.72D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 7.63D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 4.01D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.52D-15 1.48D-08. Inverted reduced A of dimension 314 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 -0.000152800 0.000433187 -0.000093063 2 1 -0.000083524 0.000107269 0.000320131 3 1 -0.000020591 0.000008073 -0.000032866 4 6 -0.000122935 -0.000419069 -0.000087103 5 1 0.000061096 -0.000093123 -0.000311677 6 6 -0.000023552 -0.000012035 0.000053791 7 1 0.000013845 -0.000029386 0.000008095 8 1 -0.000013109 0.000005021 0.000039539 9 6 0.000152640 0.000433242 0.000093067 10 1 0.000083484 0.000107303 -0.000320129 11 1 0.000020588 0.000008080 0.000032866 12 6 0.000123090 -0.000419025 0.000087098 13 1 -0.000061062 -0.000093149 0.000311676 14 6 0.000023557 -0.000012026 -0.000053791 15 1 -0.000013834 -0.000029391 -0.000008095 16 1 0.000013107 0.000005026 -0.000039539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433242 RMS 0.000165395 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 12.56833 # 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 -2.025053 -1.043740 -0.437475 2 1 0 -1.898778 -1.089119 -1.503973 3 1 0 -2.577826 -1.847298 0.010665 4 6 0 -1.525500 -0.060402 0.279950 5 1 0 -1.667402 -0.053323 1.347933 6 6 0 -0.728480 1.095228 -0.270124 7 1 0 -1.203772 2.029338 0.016615 8 1 0 -0.711923 1.055684 -1.354088 9 6 0 2.025439 -1.042997 0.437463 10 1 0 1.899181 -1.088435 1.503960 11 1 0 2.578508 -1.846346 -0.010686 12 6 0 1.525522 -0.059835 -0.279951 13 1 0 1.667422 -0.052692 -1.347934 14 6 0 0.728075 1.095494 0.270137 15 1 0 1.203023 2.029783 -0.016592 16 1 0 0.711533 1.055931 1.354100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074906 0.000000 3 H 1.073356 1.824848 0.000000 4 C 1.315753 2.092840 2.091149 0.000000 5 H 2.072805 3.042988 2.415679 1.077392 0.000000 6 C 2.506849 2.768276 3.486744 1.507748 2.195189 7 H 3.213178 3.538361 4.112952 2.130697 2.514923 8 H 2.640469 2.455865 3.710991 2.139541 3.073069 9 C 4.143912 4.378445 4.692452 3.687746 3.930074 10 H 4.378445 4.844807 4.780104 3.779351 3.717030 11 H 4.692452 4.780104 5.156379 4.485192 4.805053 12 C 3.687746 3.779351 4.485192 3.101971 3.583966 13 H 3.930074 3.717030 4.805053 3.583966 4.288210 14 C 3.557633 3.849722 4.433547 2.532744 2.867008 15 H 4.477071 4.643385 5.415471 3.449876 3.800079 16 H 3.886807 4.425331 4.588403 2.721087 2.624846 6 7 8 9 10 6 C 0.000000 7 H 1.086593 0.000000 8 H 1.084811 1.751783 0.000000 9 C 3.557633 4.477071 3.886807 0.000000 10 H 3.849722 4.643385 4.425331 1.074906 0.000000 11 H 4.433547 5.415471 4.588403 1.073356 1.824848 12 C 2.532744 3.449876 2.721087 1.315753 2.092840 13 H 2.867008 3.800079 2.624846 2.072805 3.042988 14 C 1.553524 2.160642 2.171011 2.506849 2.768276 15 H 2.160642 2.407024 2.530767 3.213178 3.538361 16 H 2.171011 2.530767 3.059495 2.640469 2.455865 11 12 13 14 15 11 H 0.000000 12 C 2.091149 0.000000 13 H 2.415679 1.077392 0.000000 14 C 3.486744 1.507748 2.195189 0.000000 15 H 4.112952 2.130697 2.514923 1.086593 0.000000 16 H 3.710991 2.139541 3.073069 1.084811 1.751783 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4343856 2.3249199 1.8442085 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5288320867 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) = -231.691470671 A.U. after 10 cycles Convg = 0.2504D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D+01 2.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-05 9.48D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.05D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-15 1.50D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115137 0.000418176 -0.000073590 2 1 -0.000070166 0.000098272 0.000329299 3 1 -0.000017959 0.000008205 -0.000032396 4 6 -0.000132046 -0.000405982 -0.000091776 5 1 0.000051313 -0.000084647 -0.000320087 6 6 -0.000021882 -0.000007894 0.000047751 7 1 0.000014602 -0.000030297 0.000005798 8 1 -0.000012114 0.000004112 0.000040522 9 6 0.000114983 0.000418218 0.000073595 10 1 0.000070130 0.000098302 -0.000329298 11 1 0.000017956 0.000008211 0.000032396 12 6 0.000132196 -0.000405934 0.000091772 13 1 -0.000051281 -0.000084669 0.000320086 14 6 0.000021885 -0.000007886 -0.000047751 15 1 -0.000014590 -0.000030302 -0.000005799 16 1 0.000012113 0.000004117 -0.000040522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418218 RMS 0.000161597 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 12.88264 # 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 -2.045613 -1.033512 -0.446411 2 1 0 -1.942933 -1.058940 -1.516128 3 1 0 -2.595533 -1.841114 -0.002076 4 6 0 -1.522229 -0.068568 0.279018 5 1 0 -1.641188 -0.081106 1.349737 6 6 0 -0.729644 1.092482 -0.266203 7 1 0 -1.205324 2.023623 0.029730 8 1 0 -0.719009 1.060900 -1.350542 9 6 0 2.045995 -1.032761 0.446399 10 1 0 1.943324 -1.058239 1.516116 11 1 0 2.596213 -1.840156 0.002055 12 6 0 1.522255 -0.068002 -0.279019 13 1 0 1.641218 -0.080484 -1.349738 14 6 0 0.729240 1.092749 0.266216 15 1 0 1.204576 2.024068 -0.029706 16 1 0 0.718617 1.061150 1.350555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074934 0.000000 3 H 1.073344 1.824839 0.000000 4 C 1.315787 2.092935 2.091152 0.000000 5 H 2.072869 3.043089 2.415741 1.077380 0.000000 6 C 2.506811 2.768212 3.486732 1.507812 2.195333 7 H 3.206067 3.526462 4.107297 2.130689 2.522356 8 H 2.638919 2.453391 3.709635 2.139235 3.073451 9 C 4.187884 4.445643 4.732690 3.699988 3.913692 10 H 4.445643 4.929249 4.849642 3.810501 3.719032 11 H 4.732690 4.849642 5.191749 4.491860 4.781849 12 C 3.699988 3.810501 4.491860 3.095204 3.558144 13 H 3.913692 3.719032 4.781849 3.558144 4.249866 14 C 3.567721 3.866138 4.442258 2.533364 2.858476 15 H 4.481760 4.649861 5.420446 3.451073 3.799079 16 H 3.906106 4.449325 4.608290 2.728708 2.621722 6 7 8 9 10 6 C 0.000000 7 H 1.086679 0.000000 8 H 1.084851 1.751710 0.000000 9 C 3.567721 4.481760 3.906106 0.000000 10 H 3.866138 4.649861 4.449325 1.074934 0.000000 11 H 4.442258 5.420446 4.608290 1.073344 1.824839 12 C 2.533364 3.451073 2.728708 1.315787 2.092935 13 H 2.858476 3.799079 2.621722 2.072869 3.043089 14 C 1.553001 2.159859 2.170794 2.506811 2.768212 15 H 2.159859 2.410633 2.524378 3.206067 3.526462 16 H 2.170794 2.524378 3.059852 2.638919 2.453391 11 12 13 14 15 11 H 0.000000 12 C 2.091152 0.000000 13 H 2.415741 1.077380 0.000000 14 C 3.486732 1.507812 2.195333 0.000000 15 H 4.107297 2.130689 2.522356 1.086679 0.000000 16 H 3.709635 2.139235 3.073451 1.084851 1.751710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4820014 2.2997190 1.8338707 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3807372862 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) = -231.691528876 A.U. after 10 cycles Convg = 0.2469D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-05 9.26D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.02D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-15 1.51D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074000 0.000400067 -0.000051814 2 1 -0.000055579 0.000087937 0.000336044 3 1 -0.000015288 0.000008174 -0.000031166 4 6 -0.000142601 -0.000389860 -0.000095883 5 1 0.000040370 -0.000074915 -0.000325864 6 6 -0.000019666 -0.000003943 0.000040298 7 1 0.000015033 -0.000030494 0.000003234 8 1 -0.000010788 0.000002986 0.000040645 9 6 0.000073853 0.000400094 0.000051818 10 1 0.000055546 0.000087961 -0.000336043 11 1 0.000015285 0.000008180 0.000031166 12 6 0.000142745 -0.000389808 0.000095878 13 1 -0.000040342 -0.000074933 0.000325863 14 6 0.000019668 -0.000003935 -0.000040298 15 1 -0.000015021 -0.000030500 -0.000003234 16 1 0.000010787 0.000002991 -0.000040645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400094 RMS 0.000157209 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 13.19694 # 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 -2.066162 -1.023049 -0.454975 2 1 0 -1.986889 -1.028196 -1.526994 3 1 0 -2.613357 -1.834688 -0.014674 4 6 0 -1.519029 -0.076863 0.277676 5 1 0 -1.615207 -0.109323 1.350244 6 6 0 -0.730754 1.089621 -0.262392 7 1 0 -1.206809 2.017696 0.042715 8 1 0 -0.725889 1.066093 -1.347012 9 6 0 2.066540 -1.022291 0.454964 10 1 0 1.987268 -1.027480 1.526982 11 1 0 2.614035 -1.833723 0.014653 12 6 0 1.519057 -0.076299 -0.277677 13 1 0 1.615247 -0.108711 -1.350245 14 6 0 0.730351 1.089887 0.262404 15 1 0 1.206064 2.018142 -0.042692 16 1 0 0.725495 1.066345 1.347025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074958 0.000000 3 H 1.073334 1.824830 0.000000 4 C 1.315827 2.093027 2.091165 0.000000 5 H 2.072938 3.043184 2.415821 1.077360 0.000000 6 C 2.506746 2.768075 3.486709 1.507891 2.195522 7 H 3.198799 3.514253 4.101528 2.130697 2.529947 8 H 2.637532 2.451237 3.708395 2.138933 3.073708 9 C 4.231692 4.512037 4.773048 3.712354 3.897473 10 H 4.512037 5.012055 4.918745 3.841687 3.721837 11 H 4.773048 4.918744 5.227474 4.498661 4.758554 12 C 3.712354 3.841687 4.498661 3.088428 3.531972 13 H 3.897473 3.721837 4.758554 3.531972 4.210519 14 C 3.577656 3.882218 4.450876 2.534019 2.850113 15 H 4.486233 4.655993 5.425225 3.452219 3.798150 16 H 3.925064 4.472596 4.627975 2.736480 2.619368 6 7 8 9 10 6 C 0.000000 7 H 1.086758 0.000000 8 H 1.084887 1.751621 0.000000 9 C 3.577656 4.486233 3.925064 0.000000 10 H 3.882218 4.655993 4.472596 1.074958 0.000000 11 H 4.450876 5.425225 4.627975 1.073334 1.824830 12 C 2.534019 3.452219 2.736480 1.315827 2.093027 13 H 2.850113 3.798150 2.619368 2.072938 3.043184 14 C 1.552494 2.159093 2.170581 2.506746 2.768075 15 H 2.159093 2.414384 2.517953 3.198799 3.514253 16 H 2.170581 2.517953 3.060123 2.637532 2.451237 11 12 13 14 15 11 H 0.000000 12 C 2.091165 0.000000 13 H 2.415821 1.077360 0.000000 14 C 3.486709 1.507891 2.195522 0.000000 15 H 4.101528 2.130697 2.529947 1.086758 0.000000 16 H 3.708395 2.138933 3.073708 1.084887 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5325003 2.2749070 1.8234224 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2360005104 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) = -231.691578671 A.U. after 10 cycles Convg = 0.2506D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-03 1.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 9.05D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 7.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 3.96D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-15 1.51D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027898 0.000378153 -0.000027571 2 1 -0.000039723 0.000076287 0.000340007 3 1 -0.000012426 0.000007866 -0.000029074 4 6 -0.000154503 -0.000370353 -0.000099116 5 1 0.000028357 -0.000063995 -0.000328587 6 6 -0.000016932 0.000000177 0.000031444 7 1 0.000015104 -0.000029869 0.000000446 8 1 -0.000009141 0.000001695 0.000039832 9 6 0.000027759 0.000378163 0.000027576 10 1 0.000039695 0.000076305 -0.000340006 11 1 0.000012423 0.000007870 0.000029074 12 6 0.000154640 -0.000370298 0.000099112 13 1 -0.000028333 -0.000064009 0.000328586 14 6 0.000016932 0.000000184 -0.000031444 15 1 -0.000015093 -0.000029875 -0.000000447 16 1 0.000009140 0.000001699 -0.000039832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378163 RMS 0.000152260 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 13.51124 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001434 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31433 3 -0.00465 0.62857 4 -0.00964 0.94280 5 -0.01550 1.25702 6 -0.02165 1.57121 7 -0.02766 1.88538 8 -0.03323 2.19950 9 -0.03821 2.51352 10 -0.04254 2.82743 11 -0.04628 3.14132 12 -0.04953 3.45534 13 -0.05239 3.76950 14 -0.05490 4.08373 15 -0.05711 4.39800 16 -0.05907 4.71229 17 -0.06078 5.02658 18 -0.06230 5.34088 19 -0.06363 5.65517 20 -0.06480 5.96946 21 -0.06583 6.28376 22 -0.06674 6.59806 23 -0.06753 6.91237 24 -0.06823 7.22669 25 -0.06883 7.54101 26 -0.06936 7.85534 27 -0.06980 8.16965 28 -0.07018 8.48394 29 -0.07050 8.79820 30 -0.07077 9.11240 31 -0.07098 9.42652 32 -0.07117 9.74056 33 -0.07132 10.05455 34 -0.07145 10.36858 35 -0.07156 10.68269 36 -0.07167 10.99688 37 -0.07176 11.31114 38 -0.07185 11.62543 39 -0.07193 11.93973 40 -0.07201 12.25403 41 -0.07208 12.56833 42 -0.07215 12.88264 43 -0.07221 13.19694 44 -0.07226 13.51124 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.066162 -1.023049 -0.454975 2 1 0 -1.986889 -1.028196 -1.526994 3 1 0 -2.613357 -1.834688 -0.014674 4 6 0 -1.519029 -0.076863 0.277676 5 1 0 -1.615207 -0.109323 1.350244 6 6 0 -0.730754 1.089621 -0.262392 7 1 0 -1.206809 2.017696 0.042715 8 1 0 -0.725889 1.066093 -1.347012 9 6 0 2.066540 -1.022291 0.454964 10 1 0 1.987268 -1.027480 1.526982 11 1 0 2.614035 -1.833723 0.014653 12 6 0 1.519057 -0.076299 -0.277677 13 1 0 1.615247 -0.108711 -1.350245 14 6 0 0.730351 1.089887 0.262404 15 1 0 1.206064 2.018142 -0.042692 16 1 0 0.725495 1.066345 1.347025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074958 0.000000 3 H 1.073334 1.824830 0.000000 4 C 1.315827 2.093027 2.091165 0.000000 5 H 2.072938 3.043184 2.415821 1.077360 0.000000 6 C 2.506746 2.768075 3.486709 1.507891 2.195522 7 H 3.198799 3.514253 4.101528 2.130697 2.529947 8 H 2.637532 2.451237 3.708395 2.138933 3.073708 9 C 4.231692 4.512037 4.773048 3.712354 3.897473 10 H 4.512037 5.012055 4.918745 3.841687 3.721837 11 H 4.773048 4.918744 5.227474 4.498661 4.758554 12 C 3.712354 3.841687 4.498661 3.088428 3.531972 13 H 3.897473 3.721837 4.758554 3.531972 4.210519 14 C 3.577656 3.882218 4.450876 2.534019 2.850113 15 H 4.486233 4.655993 5.425225 3.452219 3.798150 16 H 3.925064 4.472596 4.627975 2.736480 2.619368 6 7 8 9 10 6 C 0.000000 7 H 1.086758 0.000000 8 H 1.084887 1.751621 0.000000 9 C 3.577656 4.486233 3.925064 0.000000 10 H 3.882218 4.655993 4.472596 1.074958 0.000000 11 H 4.450876 5.425225 4.627975 1.073334 1.824830 12 C 2.534019 3.452219 2.736480 1.315827 2.093027 13 H 2.850113 3.798150 2.619368 2.072938 3.043184 14 C 1.552494 2.159093 2.170581 2.506746 2.768075 15 H 2.159093 2.414384 2.517953 3.198799 3.514253 16 H 2.170581 2.517953 3.060123 2.637532 2.451237 11 12 13 14 15 11 H 0.000000 12 C 2.091165 0.000000 13 H 2.415821 1.077360 0.000000 14 C 3.486709 1.507891 2.195522 0.000000 15 H 4.101528 2.130697 2.529947 1.086758 0.000000 16 H 3.708395 2.138933 3.073708 1.084887 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5325003 2.2749070 1.8234224 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32734 0.33149 0.35858 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50320 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94327 0.95040 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71652 1.77847 1.97616 2.18222 2.27662 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185861 0.399826 0.396277 0.548311 -0.040426 -0.078620 2 H 0.399826 0.471515 -0.021811 -0.054759 0.002328 -0.002003 3 H 0.396277 -0.021811 0.467700 -0.051179 -0.002170 0.002621 4 C 0.548311 -0.054759 -0.051179 5.267898 0.398272 0.268846 5 H -0.040426 0.002328 -0.002170 0.398272 0.462424 -0.041344 6 C -0.078620 -0.002003 0.002621 0.268846 -0.041344 5.459647 7 H 0.000915 0.000067 -0.000063 -0.048454 -0.000442 0.387635 8 H 0.001886 0.002350 0.000054 -0.049949 0.002264 0.391173 9 C -0.000011 0.000002 0.000009 0.000819 0.000025 0.000742 10 H 0.000002 0.000000 0.000000 0.000060 0.000032 -0.000006 11 H 0.000009 0.000000 0.000000 0.000007 0.000000 -0.000071 12 C 0.000819 0.000060 0.000007 0.001074 0.000144 -0.091709 13 H 0.000025 0.000032 0.000000 0.000144 0.000013 -0.000211 14 C 0.000742 -0.000006 -0.000071 -0.091709 -0.000211 0.246643 15 H -0.000048 0.000000 0.000001 0.003914 -0.000032 -0.044728 16 H 0.000118 0.000006 0.000000 -0.001502 0.001932 -0.041275 7 8 9 10 11 12 1 C 0.000915 0.001886 -0.000011 0.000002 0.000009 0.000819 2 H 0.000067 0.002350 0.000002 0.000000 0.000000 0.000060 3 H -0.000063 0.000054 0.000009 0.000000 0.000000 0.000007 4 C -0.048454 -0.049949 0.000819 0.000060 0.000007 0.001074 5 H -0.000442 0.002264 0.000025 0.000032 0.000000 0.000144 6 C 0.387635 0.391173 0.000742 -0.000006 -0.000071 -0.091709 7 H 0.504489 -0.023300 -0.000048 0.000000 0.000001 0.003914 8 H -0.023300 0.500305 0.000118 0.000006 0.000000 -0.001502 9 C -0.000048 0.000118 5.185861 0.399826 0.396277 0.548311 10 H 0.000000 0.000006 0.399826 0.471515 -0.021811 -0.054759 11 H 0.000001 0.000000 0.396277 -0.021811 0.467700 -0.051179 12 C 0.003914 -0.001502 0.548311 -0.054759 -0.051179 5.267898 13 H -0.000032 0.001932 -0.040426 0.002328 -0.002170 0.398272 14 C -0.044728 -0.041275 -0.078620 -0.002003 0.002621 0.268846 15 H -0.001539 -0.000989 0.000915 0.000067 -0.000063 -0.048454 16 H -0.000989 0.002894 0.001886 0.002350 0.000054 -0.049949 13 14 15 16 1 C 0.000025 0.000742 -0.000048 0.000118 2 H 0.000032 -0.000006 0.000000 0.000006 3 H 0.000000 -0.000071 0.000001 0.000000 4 C 0.000144 -0.091709 0.003914 -0.001502 5 H 0.000013 -0.000211 -0.000032 0.001932 6 C -0.000211 0.246643 -0.044728 -0.041275 7 H -0.000032 -0.044728 -0.001539 -0.000989 8 H 0.001932 -0.041275 -0.000989 0.002894 9 C -0.040426 -0.078620 0.000915 0.001886 10 H 0.002328 -0.002003 0.000067 0.002350 11 H -0.002170 0.002621 -0.000063 0.000054 12 C 0.398272 0.268846 -0.048454 -0.049949 13 H 0.462424 -0.041344 -0.000442 0.002264 14 C -0.041344 5.459647 0.387635 0.391173 15 H -0.000442 0.387635 0.504489 -0.023300 16 H 0.002264 0.391173 -0.023300 0.500305 Mulliken atomic charges: 1 1 C -0.415685 2 H 0.202393 3 H 0.208624 4 C -0.191792 5 H 0.217191 6 C -0.457339 7 H 0.222573 8 H 0.214034 9 C -0.415685 10 H 0.202393 11 H 0.208624 12 C -0.191792 13 H 0.217191 14 C -0.457339 15 H 0.222573 16 H 0.214034 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004668 4 C 0.025399 6 C -0.020731 9 C -0.004668 12 C 0.025399 14 C -0.020731 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.129363 2 H 0.035323 3 H 0.033175 4 C 0.010914 5 H 0.012440 6 C 0.098510 7 H -0.041563 8 H -0.019437 9 C -0.129363 10 H 0.035323 11 H 0.033175 12 C 0.010914 13 H 0.012440 14 C 0.098510 15 H -0.041563 16 H -0.019437 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.060865 2 H 0.000000 3 H 0.000000 4 C 0.023354 5 H 0.000000 6 C 0.037510 7 H 0.000000 8 H 0.000000 9 C -0.060865 10 H 0.000000 11 H 0.000000 12 C 0.023354 13 H 0.000000 14 C 0.037510 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 723.6884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.3630 Z= 0.0000 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9478 YY= -38.1940 ZZ= -36.3211 XY= -0.0007 XZ= -0.5895 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1268 YY= 0.6270 ZZ= 2.4998 XY= -0.0007 XZ= -0.5895 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0043 YYY= 0.6041 ZZZ= 0.0000 XYY= -0.0029 XXY= -7.6808 XXZ= 0.0003 XZZ= 0.0002 YZZ= -1.1673 YYZ= -0.0003 XYZ= -0.9355 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1495 YYYY= -258.8017 ZZZZ= -99.8284 XXXY= -0.0524 XXXZ= -38.0371 YYYX= -0.0250 YYYZ= -0.0068 ZZZX= -28.6921 ZZZY= -0.0058 XXYY= -131.7630 XXZZ= -117.7536 YYZZ= -63.0272 XXYZ= -0.0028 YYXZ= -11.5332 ZZXY= -0.0101 N-N= 2.192360005104D+02 E-N=-9.767333039300D+02 KE= 2.312753311933D+02 Exact polarizability: 49.836 -0.002 62.048 6.366 0.001 55.822 Approx polarizability: 36.610 -0.003 52.556 4.469 0.001 52.012 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027898 0.000378153 -0.000027571 2 1 -0.000039723 0.000076287 0.000340007 3 1 -0.000012426 0.000007866 -0.000029074 4 6 -0.000154503 -0.000370353 -0.000099116 5 1 0.000028357 -0.000063995 -0.000328587 6 6 -0.000016932 0.000000177 0.000031444 7 1 0.000015104 -0.000029869 0.000000446 8 1 -0.000009141 0.000001695 0.000039832 9 6 0.000027759 0.000378163 0.000027576 10 1 0.000039695 0.000076305 -0.000340006 11 1 0.000012423 0.000007870 0.000029074 12 6 0.000154640 -0.000370298 0.000099112 13 1 -0.000028333 -0.000064009 0.000328586 14 6 0.000016932 0.000000184 -0.000031444 15 1 -0.000015093 -0.000029875 -0.000000447 16 1 0.000009140 0.000001699 -0.000039832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378163 RMS 0.000152260 This type of calculation cannot be archived. MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 2 minutes 48.4 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 9 15:53:35 2014.