Entering Link 1 = C:\G09W\l1.exe PID= 4280. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 07-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=700MW %chk=H:\3rdyearlabsmod3\Chair_TS\Chair_TS_HF_3_21G_IRC_250.chk ---------------------------------------------------------------- # irc=(forward,maxpoints=250,calcall) hf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=250,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 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=250,44=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=9,16=1,25=1,30=1,71=2/1,2,3; 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=250,44=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; -------------------------------- Chair TS HF 3-21G IRC 250 points -------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.41267 0. -0.27734 C -0.97675 -1.20624 0.2567 H -1.80374 -0.00002 -1.27962 H -0.82203 -1.2783 1.31728 H -1.30096 -2.12571 -0.19851 C -0.97675 1.20625 0.25667 H -1.30097 2.12571 -0.19856 H -0.82203 1.27834 1.31725 C 1.41255 -0.00001 0.27739 C 0.97684 -1.20626 -0.25676 H 1.80287 -0.00003 1.27997 H 0.82243 -1.27829 -1.31738 H 1.30075 -2.12572 0.19867 C 0.97686 1.20626 -0.25674 H 1.30078 2.1257 0.19872 H 0.82245 1.27832 -1.31735 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 = 250 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 -1.412671 -0.000001 -0.277335 2 6 0 -0.976751 -1.206242 0.256698 3 1 0 -1.803737 -0.000017 -1.279620 4 1 0 -0.822026 -1.278304 1.317280 5 1 0 -1.300961 -2.125714 -0.198508 6 6 0 -0.976754 1.206252 0.256671 7 1 0 -1.300969 2.125710 -0.198558 8 1 0 -0.822026 1.278336 1.317251 9 6 0 1.412553 -0.000008 0.277386 10 6 0 0.976840 -1.206255 -0.256761 11 1 0 1.802874 -0.000027 1.279968 12 1 0 0.822433 -1.278294 -1.317381 13 1 0 1.300749 -2.125720 0.198666 14 6 0 0.976856 1.206256 -0.256735 15 1 0 1.300779 2.125702 0.198716 16 1 0 0.822447 1.278317 -1.317351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389328 0.000000 3 H 1.075875 2.121121 0.000000 4 H 2.127374 1.074229 3.056413 0.000000 5 H 2.130106 1.075990 2.437247 1.801415 0.000000 6 C 1.389328 2.412493 2.121126 2.705892 3.378505 7 H 2.130101 3.378502 2.437250 3.756922 4.251424 8 H 2.127372 2.705889 3.056416 2.556640 3.756921 9 C 2.879167 2.676603 3.573344 2.776466 3.479692 10 C 2.676796 2.019941 3.198884 2.391385 2.457067 11 H 3.572803 3.198179 4.422570 2.919843 4.042057 12 H 2.776944 2.391648 2.920990 3.105751 2.545349 13 H 3.479641 2.456790 4.042496 2.544718 2.631851 14 C 2.676811 3.146480 3.198919 3.447686 4.036566 15 H 3.479662 4.036379 4.042546 4.164703 5.000138 16 H 2.776955 3.447866 2.921028 4.022672 4.165105 6 7 8 9 10 6 C 0.000000 7 H 1.075989 0.000000 8 H 1.074228 1.801417 0.000000 9 C 2.676617 3.479713 2.776477 0.000000 10 C 3.146480 4.036557 3.447699 1.389313 0.000000 11 H 3.198214 4.042108 2.919880 1.075882 2.121050 12 H 3.447851 4.165074 4.022671 2.127331 1.074218 13 H 4.036387 5.000138 4.164733 2.130105 1.075986 14 C 2.019945 2.457085 2.391360 1.389312 2.412511 15 H 2.456808 2.631904 2.544691 2.130100 3.378511 16 H 2.391624 2.545323 3.105708 2.127328 2.705880 11 12 13 14 15 11 H 0.000000 12 H 3.056379 0.000000 13 H 2.437194 1.801476 0.000000 14 C 2.121056 2.705883 3.378514 0.000000 15 H 2.437197 3.756934 4.251422 1.075985 0.000000 16 H 3.056381 2.556611 3.756933 1.074217 1.801478 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): 4.5904708 4.0347123 2.4718265 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7676151140 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) = -231.619321980 A.U. after 10 cycles Convg = 0.7642D-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= 1.51D-14 2.14D-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 -11.16973 -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 0.38823 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 5.303521 0.438449 0.407690 -0.049699 -0.044480 0.438453 2 C 0.438449 5.373439 -0.042435 0.397051 0.387647 -0.112799 3 H 0.407690 -0.042435 0.468912 0.002276 -0.002382 -0.042434 4 H -0.049699 0.397051 0.002276 0.474434 -0.024081 0.000551 5 H -0.044480 0.387647 -0.002382 -0.024081 0.471747 0.003386 6 C 0.438453 -0.112799 -0.042434 0.000551 0.003386 5.373438 7 H -0.044480 0.003386 -0.002382 -0.000042 -0.000062 0.387648 8 H -0.049699 0.000552 0.002276 0.001854 -0.000042 0.397052 9 C -0.052676 -0.055863 0.000011 -0.006393 0.001084 -0.055861 10 C -0.055828 0.093276 0.000218 -0.021063 -0.010552 -0.018449 11 H 0.000011 0.000219 0.000004 0.000402 -0.000017 0.000219 12 H -0.006379 -0.021035 0.000401 0.000964 -0.000566 0.000462 13 H 0.001084 -0.010569 -0.000016 -0.000567 -0.000291 0.000187 14 C -0.055826 -0.018449 0.000218 0.000461 0.000187 0.093271 15 H 0.001083 0.000187 -0.000016 -0.000011 0.000000 -0.010568 16 H -0.006379 0.000462 0.000401 -0.000005 -0.000011 -0.021036 7 8 9 10 11 12 1 C -0.044480 -0.049699 -0.052676 -0.055828 0.000011 -0.006379 2 C 0.003386 0.000552 -0.055863 0.093276 0.000219 -0.021035 3 H -0.002382 0.002276 0.000011 0.000218 0.000004 0.000401 4 H -0.000042 0.001854 -0.006393 -0.021063 0.000402 0.000964 5 H -0.000062 -0.000042 0.001084 -0.010552 -0.000017 -0.000566 6 C 0.387648 0.397052 -0.055861 -0.018449 0.000219 0.000462 7 H 0.471747 -0.024081 0.001084 0.000187 -0.000017 -0.000011 8 H -0.024081 0.474433 -0.006393 0.000461 0.000402 -0.000005 9 C 0.001084 -0.006393 5.303581 0.438451 0.407688 -0.049700 10 C 0.000187 0.000461 0.438451 5.373439 -0.042450 0.397041 11 H -0.000017 0.000402 0.407688 -0.042450 0.468965 0.002277 12 H -0.000011 -0.000005 -0.049700 0.397041 0.002277 0.474395 13 H 0.000000 -0.000011 -0.044482 0.387649 -0.002382 -0.024070 14 C -0.010551 -0.021064 0.438455 -0.112798 -0.042449 0.000550 15 H -0.000291 -0.000568 -0.044482 0.003386 -0.002382 -0.000042 16 H -0.000567 0.000964 -0.049701 0.000550 0.002277 0.001855 13 14 15 16 1 C 0.001084 -0.055826 0.001083 -0.006379 2 C -0.010569 -0.018449 0.000187 0.000462 3 H -0.000016 0.000218 -0.000016 0.000401 4 H -0.000567 0.000461 -0.000011 -0.000005 5 H -0.000291 0.000187 0.000000 -0.000011 6 C 0.000187 0.093271 -0.010568 -0.021036 7 H 0.000000 -0.010551 -0.000291 -0.000567 8 H -0.000011 -0.021064 -0.000568 0.000964 9 C -0.044482 0.438455 -0.044482 -0.049701 10 C 0.387649 -0.112798 0.003386 0.000550 11 H -0.002382 -0.042449 -0.002382 0.002277 12 H -0.024070 0.000550 -0.000042 0.001855 13 H 0.471730 0.003386 -0.000062 -0.000042 14 C 0.003386 5.373438 0.387650 0.397042 15 H -0.000062 0.387650 0.471730 -0.024070 16 H -0.000042 0.397042 -0.024070 0.474394 Mulliken atomic charges: 1 1 C -0.224846 2 C -0.433518 3 H 0.207258 4 H 0.223866 5 H 0.218433 6 C -0.433519 7 H 0.218431 8 H 0.223867 9 C -0.224805 10 C -0.433520 11 H 0.207230 12 H 0.223865 13 H 0.218457 14 C -0.433521 15 H 0.218456 16 H 0.223866 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017588 2 C 0.008780 6 C 0.008779 9 C -0.017574 10 C 0.008802 14 C 0.008801 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212595 2 C 0.084231 3 H 0.027453 4 H -0.009732 5 H 0.018066 6 C 0.084227 7 H 0.018065 8 H -0.009730 9 C -0.212655 10 C 0.084231 11 H 0.027445 12 H -0.009702 13 H 0.018085 14 C 0.084228 15 H 0.018084 16 H -0.009700 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185142 2 C 0.092564 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.092563 7 H 0.000000 8 H 0.000000 9 C -0.185211 10 C 0.092614 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.092612 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8425 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0000 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3848 YY= -35.6400 ZZ= -36.8779 XY= 0.0000 XZ= 2.0267 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4173 YY= 3.3276 ZZ= 2.0897 XY= 0.0000 XZ= 2.0267 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0084 YYY= -0.0002 ZZZ= 0.0001 XYY= -0.0004 XXY= 0.0000 XXZ= -0.0050 XZZ= 0.0018 YZZ= 0.0000 YYZ= 0.0015 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6226 YYYY= -308.2512 ZZZZ= -86.4864 XXXY= 0.0002 XXXZ= 13.2150 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6615 ZZZY= 0.0000 XXYY= -111.4669 XXZZ= -73.4698 YYZZ= -68.8282 XXYZ= 0.0000 YYXZ= 4.0317 ZZXY= 0.0000 N-N= 2.317676151140D+02 E-N=-1.001875498392D+03 KE= 2.312270573294D+02 Exact polarizability: 64.170 0.000 70.930 5.817 0.000 49.760 Approx polarizability: 63.903 0.000 69.178 7.409 0.000 45.876 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179138 0.000000254 -0.000085741 2 6 -0.000043316 0.000029243 0.000072507 3 1 -0.000080210 0.000000644 0.000037201 4 1 -0.000054114 0.000008611 0.000021446 5 1 0.000030334 -0.000011821 -0.000012143 6 6 -0.000045315 -0.000031535 0.000073979 7 1 0.000031555 0.000012793 -0.000012048 8 1 -0.000055683 -0.000008154 0.000022598 9 6 -0.000169471 0.000000236 0.000114143 10 6 0.000023318 0.000034029 -0.000064519 11 1 0.000100627 0.000000653 -0.000044984 12 1 0.000045758 -0.000001118 -0.000028305 13 1 -0.000016980 -0.000011572 0.000000701 14 6 0.000025222 -0.000036382 -0.000065962 15 1 -0.000018165 0.000012525 0.000000586 16 1 0.000047299 0.000001595 -0.000029458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179138 RMS 0.000055229 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 -1.412676 -0.006941 -0.277330 2 6 0 -0.999532 -1.202758 0.259921 3 1 0 -1.803742 -0.002895 -1.279614 4 1 0 -0.811496 -1.275920 1.314464 5 1 0 -1.300872 -2.126832 -0.200696 6 6 0 -0.953983 1.209735 0.253459 7 1 0 -1.301067 2.124593 -0.196358 8 1 0 -0.832569 1.280720 1.320080 9 6 0 1.412547 -0.006949 0.277391 10 6 0 0.999611 -1.202770 -0.259972 11 1 0 1.802868 -0.002910 1.279974 12 1 0 0.811903 -1.275906 -1.314564 13 1 0 1.300629 -2.126835 0.200867 14 6 0 0.954075 1.209741 -0.253514 15 1 0 1.300887 2.124587 0.196526 16 1 0 0.832969 1.280705 -1.320158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374519 0.000000 3 H 1.075882 2.111064 0.000000 4 H 2.122623 1.073671 3.055222 0.000000 5 H 2.124219 1.075587 2.434758 1.805339 0.000000 6 C 1.404435 2.412932 2.131402 2.706384 3.385154 7 H 2.135989 3.371999 2.439740 3.753098 4.251427 8 H 2.132208 2.705453 3.057655 2.556733 3.760781 9 C 2.879167 2.692284 3.573345 2.762640 3.476365 10 C 2.692478 2.065639 3.215300 2.400898 2.479844 11 H 3.572804 3.214590 4.422569 2.908031 4.041859 12 H 2.763128 2.401177 2.909188 3.089856 2.535467 13 H 3.476298 2.479546 4.042284 2.534804 2.632311 14 C 2.661276 3.146481 3.182596 3.428455 4.027442 15 H 3.483012 4.045636 4.042757 4.156368 5.000149 16 H 2.790778 3.467319 2.932834 4.022664 4.173461 6 7 8 9 10 6 C 0.000000 7 H 1.076925 0.000000 8 H 1.075853 1.797552 0.000000 9 C 2.661083 3.483046 2.790311 0.000000 10 C 3.146478 4.045802 3.467156 1.374505 0.000000 11 H 3.181897 4.042305 2.931696 1.075889 2.111000 12 H 3.428624 4.156732 4.022682 2.122580 1.073660 13 H 4.027251 5.000125 4.173081 2.124218 1.075584 14 C 1.974261 2.434314 2.381875 1.404418 2.412949 15 H 2.434057 2.631449 2.554627 2.135989 3.372012 16 H 2.382122 2.555227 3.121678 2.132165 2.705441 11 12 13 14 15 11 H 0.000000 12 H 3.055185 0.000000 13 H 2.434702 1.805398 0.000000 14 C 2.131327 2.706377 3.385159 0.000000 15 H 2.439689 3.753112 4.251424 1.076921 0.000000 16 H 3.057623 2.556703 3.760791 1.075841 1.797614 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): 4.5903770 4.0338789 2.4714978 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7664441378 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) = -231.620547807 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. 25 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= 1.69D-14 2.13D-08. Inverted reduced A of dimension 316 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 0.000119919 -0.003555087 -0.000437743 2 6 -0.012599710 0.001255771 0.002265522 3 1 -0.000130175 -0.000132669 0.000052093 4 1 0.000438589 0.000168170 -0.000476972 5 1 -0.000028426 0.000078217 -0.000023959 6 6 0.012638190 0.002307499 -0.001468795 7 1 0.000036302 -0.000180888 0.000155036 8 1 -0.000455133 0.000058437 -0.000229395 9 6 -0.000110426 -0.003555407 0.000465988 10 6 0.012580075 0.001260984 -0.002255935 11 1 0.000150486 -0.000132924 -0.000059797 12 1 -0.000446589 0.000158621 0.000469292 13 1 0.000040755 0.000078770 0.000012440 14 6 -0.012657977 0.002303496 0.001476237 15 1 -0.000022044 -0.000181320 -0.000166694 16 1 0.000446164 0.000068329 0.000222683 ------------------------------------------------------------------- Cartesian Forces: Max 0.012657977 RMS 0.003798727 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 -1.412479 -0.013455 -0.277886 2 6 0 -1.022406 -1.200050 0.263378 3 1 0 -1.806123 -0.005549 -1.279079 4 1 0 -0.800668 -1.273125 1.310482 5 1 0 -1.303064 -2.127758 -0.201805 6 6 0 -0.931146 1.213563 0.250186 7 1 0 -1.301251 2.123266 -0.193785 8 1 0 -0.841042 1.282586 1.321243 9 6 0 1.412379 -0.013464 0.277950 10 6 0 1.022454 -1.200055 -0.263413 11 1 0 1.805654 -0.005567 1.279291 12 1 0 0.800910 -1.273124 -1.310565 13 1 0 1.302983 -2.127759 0.201845 14 6 0 0.931205 1.213562 -0.250227 15 1 0 1.301246 2.123256 0.193823 16 1 0 0.841262 1.282582 -1.321294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361297 0.000000 3 H 1.075828 2.102431 0.000000 4 H 2.117544 1.072816 3.053442 0.000000 5 H 2.118498 1.075084 2.432562 1.808261 0.000000 6 C 1.419900 2.415374 2.142538 2.706450 3.392204 7 H 2.141267 3.366182 2.442255 3.748183 4.251032 8 H 2.136229 2.704709 3.058160 2.556052 3.763454 9 C 2.879024 2.708575 3.575354 2.747808 3.474771 10 C 2.708713 2.111626 3.234079 2.409618 2.504489 11 H 3.575086 3.233697 4.426080 2.898378 4.044931 12 H 2.748141 2.409796 2.899027 3.071634 2.527143 13 H 3.474789 2.504369 4.045176 2.526820 2.637122 14 C 2.645598 3.147365 3.168237 3.408637 4.019791 15 H 3.486022 4.055682 4.044377 4.147334 5.001007 16 H 2.801386 3.485385 2.944437 4.019181 4.181125 6 7 8 9 10 6 C 0.000000 7 H 1.077797 0.000000 8 H 1.077055 1.792721 0.000000 9 C 2.645464 3.485964 2.801091 0.000000 10 C 3.147363 4.055727 3.485292 1.361291 0.000000 11 H 3.167872 4.044100 2.943824 1.075831 2.102413 12 H 3.408749 4.147498 4.019212 2.117549 1.072822 13 H 4.019715 5.000978 4.180950 2.118491 1.075080 14 C 1.928409 2.411350 2.369629 1.419892 2.415377 15 H 2.411284 2.631203 2.562654 2.141262 3.366183 16 H 2.369755 2.562887 3.132594 2.136233 2.704705 11 12 13 14 15 11 H 0.000000 12 H 3.053451 0.000000 13 H 2.432543 1.808276 0.000000 14 C 2.142513 2.706455 3.392199 0.000000 15 H 2.442244 3.748188 4.251024 1.077801 0.000000 16 H 3.058173 2.556047 3.763452 1.077050 1.792734 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): 4.5881527 4.0313175 2.4697024 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7490683256 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) = -231.623968210 A.U. after 10 cycles Convg = 0.7514D-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= 2.14D-14 2.38D-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 0.000004594 -0.005627973 -0.000717995 2 6 -0.022718260 0.001874842 0.003949271 3 1 -0.000165379 -0.000212651 0.000035821 4 1 0.000827321 0.000257026 -0.000665288 5 1 -0.000350562 0.000022540 0.000007533 6 6 0.022865465 0.003804550 -0.003321579 7 1 0.000086323 -0.000248299 0.000247364 8 1 -0.000534096 0.000131509 -0.000229774 9 6 0.000009576 -0.005629340 0.000712110 10 6 0.022708240 0.001878841 -0.003947176 11 1 0.000173469 -0.000212491 -0.000039818 12 1 -0.000830546 0.000258044 0.000669014 13 1 0.000353174 0.000020310 -0.000008400 14 6 -0.022872909 0.003803668 0.003331605 15 1 -0.000085833 -0.000250817 -0.000250459 16 1 0.000529425 0.000130241 0.000227770 ------------------------------------------------------------------- Cartesian Forces: Max 0.022872909 RMS 0.006824024 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 -1.412406 -0.019034 -0.278589 2 6 0 -1.045373 -1.198115 0.267083 3 1 0 -1.808615 -0.007700 -1.278681 4 1 0 -0.790434 -1.270500 1.305918 5 1 0 -1.308916 -2.128590 -0.201677 6 6 0 -0.908085 1.217230 0.246542 7 1 0 -1.300108 2.121733 -0.191450 8 1 0 -0.846349 1.284231 1.320954 9 6 0 1.412318 -0.019045 0.278647 10 6 0 1.045415 -1.198119 -0.267114 11 1 0 1.808222 -0.007720 1.278862 12 1 0 0.790642 -1.270491 -1.305993 13 1 0 1.308851 -2.128595 0.201701 14 6 0 0.908137 1.217225 -0.246579 15 1 0 1.300113 2.121721 0.191470 16 1 0 0.846528 1.284215 -1.320997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350074 0.000000 3 H 1.075776 2.094997 0.000000 4 H 2.112741 1.072106 3.051476 0.000000 5 H 2.113493 1.074698 2.430599 1.810520 0.000000 6 C 1.434730 2.419331 2.153535 2.706459 3.399423 7 H 2.145482 3.361032 2.444410 3.742877 4.250345 8 H 2.139500 2.704126 3.058291 2.555388 3.765597 9 C 2.879162 2.725910 3.577682 2.733778 3.476493 10 C 2.726032 2.157953 3.253590 2.418679 2.532377 11 H 3.577460 3.253266 4.429733 2.889352 4.050510 12 H 2.734067 2.418834 2.889900 3.053175 2.522695 13 H 3.476516 2.532280 4.050718 2.522423 2.648664 14 C 2.629502 3.148638 3.153794 3.388830 4.013953 15 H 3.487341 4.065505 4.044746 4.137577 5.002674 16 H 2.808532 3.501893 2.953069 4.013340 4.188801 6 7 8 9 10 6 C 0.000000 7 H 1.078724 0.000000 8 H 1.078268 1.787365 0.000000 9 C 2.629387 3.487288 2.808292 0.000000 10 C 3.148637 4.065541 3.501826 1.350070 0.000000 11 H 3.153492 4.044515 2.952567 1.075778 2.094986 12 H 3.388922 4.137708 4.013377 2.112743 1.072109 13 H 4.013896 5.002652 4.188675 2.113487 1.074696 14 C 1.881975 2.386948 2.353692 1.434721 2.419329 15 H 2.386897 2.628265 2.566012 2.145477 3.361028 16 H 2.353791 2.566196 3.137792 2.139502 2.704110 11 12 13 14 15 11 H 0.000000 12 H 3.051481 0.000000 13 H 2.430588 1.810531 0.000000 14 C 2.153512 2.706455 3.399418 0.000000 15 H 2.444405 3.742868 4.250338 1.078724 0.000000 16 H 3.058304 2.555362 3.765585 1.078267 1.787376 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): 4.5848286 4.0271838 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 231.7260564143 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) = -231.628960134 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= 7.70D-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. 25 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 2.48D-08. Inverted reduced A of dimension 316 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 0.000103371 -0.006007221 -0.001185896 2 6 -0.029265942 0.001587280 0.005348058 3 1 -0.000314870 -0.000202233 0.000058273 4 1 0.000917635 0.000293600 -0.000776243 5 1 -0.000880979 -0.000032457 0.000125933 6 6 0.029335831 0.004486332 -0.004750885 7 1 0.000287351 -0.000271893 0.000262904 8 1 -0.000358035 0.000148162 -0.000299646 9 6 -0.000089884 -0.006008486 0.001179502 10 6 0.029258969 0.001589061 -0.005342960 11 1 0.000321324 -0.000202488 -0.000060950 12 1 -0.000920432 0.000294339 0.000777162 13 1 0.000881814 -0.000032786 -0.000127069 14 6 -0.029344244 0.004483708 0.004756289 15 1 -0.000286155 -0.000272159 -0.000264465 16 1 0.000354246 0.000147241 0.000299992 ------------------------------------------------------------------- Cartesian Forces: Max 0.029344244 RMS 0.008735413 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 -1.412251 -0.023507 -0.279542 2 6 0 -1.068522 -1.196950 0.271140 3 1 0 -1.812070 -0.009085 -1.278104 4 1 0 -0.781989 -1.268184 1.301192 5 1 0 -1.319315 -2.129404 -0.200064 6 6 0 -0.885037 1.220550 0.242576 7 1 0 -1.296854 2.120182 -0.189544 8 1 0 -0.848404 1.285535 1.319424 9 6 0 1.412173 -0.023518 0.279596 10 6 0 1.068559 -1.196953 -0.271167 11 1 0 1.811729 -0.009107 1.278265 12 1 0 0.782174 -1.268170 -1.301264 13 1 0 1.319256 -2.129410 0.200080 14 6 0 0.885083 1.220543 -0.242610 15 1 0 1.296869 2.120169 0.189553 16 1 0 0.848552 1.285511 -1.319461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341033 0.000000 3 H 1.075728 2.089030 0.000000 4 H 2.108358 1.071533 3.049454 0.000000 5 H 2.109444 1.074430 2.429141 1.812233 0.000000 6 C 1.448530 2.424622 2.164223 2.706489 3.406863 7 H 2.148678 3.356744 2.446260 3.737433 4.249658 8 H 2.142010 2.703717 3.058079 2.554648 3.767281 9 C 2.879236 2.744241 3.580835 2.721616 3.482220 10 C 2.744351 2.204816 3.274596 2.429385 2.564461 11 H 3.580645 3.274312 4.434743 2.883257 4.060117 12 H 2.721874 2.429527 2.883736 3.036343 2.524009 13 H 3.482240 2.564374 4.060297 2.523764 2.668740 14 C 2.612808 3.150363 3.139884 3.369898 4.010402 15 H 3.486362 4.074925 4.043914 4.127751 5.005506 16 H 2.811794 3.516788 2.959155 4.005976 4.196944 6 7 8 9 10 6 C 0.000000 7 H 1.079657 0.000000 8 H 1.079429 1.781776 0.000000 9 C 2.612709 3.486312 2.811595 0.000000 10 C 3.150363 4.074951 3.516741 1.341029 0.000000 11 H 3.139627 4.043714 2.958733 1.075729 2.089023 12 H 3.369979 4.127857 4.006020 2.108358 1.071535 13 H 4.010355 5.005484 4.196847 2.109440 1.074429 14 C 1.835410 2.360723 2.334341 1.448521 2.424617 15 H 2.360686 2.621281 2.564257 2.148674 3.356738 16 H 2.334419 2.564402 3.137415 2.142010 2.703692 11 12 13 14 15 11 H 0.000000 12 H 3.049457 0.000000 13 H 2.429135 1.812243 0.000000 14 C 2.164203 2.706480 3.406856 0.000000 15 H 2.446261 3.737417 4.249651 1.079657 0.000000 16 H 3.058092 2.554608 3.767261 1.079427 1.781787 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): 4.5806354 4.0209195 2.4627708 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6924650843 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) = -231.634825266 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. 25 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= 2.88D-14 2.45D-08. Inverted reduced A of dimension 316 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 0.000276137 -0.005136468 -0.001608318 2 6 -0.032456966 0.000856267 0.006281076 3 1 -0.000461839 -0.000111653 0.000086435 4 1 0.000770297 0.000259712 -0.000795431 5 1 -0.001563279 -0.000067495 0.000310636 6 6 0.031992399 0.004339316 -0.005671136 7 1 0.000570952 -0.000261584 0.000220534 8 1 -0.000004747 0.000123651 -0.000398963 9 6 -0.000263629 -0.005137823 0.001602223 10 6 0.032451187 0.000857510 -0.006276527 11 1 0.000467047 -0.000111956 -0.000088587 12 1 -0.000772527 0.000260244 0.000796064 13 1 0.001563714 -0.000067718 -0.000311430 14 6 -0.032000112 0.004336874 0.005675879 15 1 -0.000570188 -0.000261787 -0.000221771 16 1 0.000001553 0.000122913 0.000399318 ------------------------------------------------------------------- Cartesian Forces: Max 0.032456966 RMS 0.009578465 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 -1.411973 -0.026853 -0.280714 2 6 0 -1.091915 -1.196444 0.275532 3 1 0 -1.816502 -0.009451 -1.277294 4 1 0 -0.775926 -1.266450 1.296563 5 1 0 -1.335195 -2.130145 -0.196769 6 6 0 -0.862336 1.223384 0.238355 7 1 0 -1.291255 2.118743 -0.188163 8 1 0 -0.847147 1.286434 1.316865 9 6 0 1.411903 -0.026866 0.280764 10 6 0 1.091948 -1.196446 -0.275555 11 1 0 1.816201 -0.009476 1.277439 12 1 0 0.776094 -1.266432 -1.296632 13 1 0 1.335138 -2.130153 0.196779 14 6 0 0.862376 1.223376 -0.238385 15 1 0 1.291275 2.118730 0.188164 16 1 0 0.847271 1.286404 -1.316897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334087 0.000000 3 H 1.075695 2.084526 0.000000 4 H 2.104509 1.071099 3.047554 0.000000 5 H 2.106366 1.074268 2.428278 1.813502 0.000000 6 C 1.461036 2.430978 2.174283 2.706759 3.414540 7 H 2.150982 3.353388 2.447714 3.732225 4.249124 8 H 2.143830 2.703510 3.057552 2.553958 3.768592 9 C 2.879155 2.763520 3.584752 2.712013 3.492616 10 C 2.763619 2.252322 3.297198 2.442419 2.601735 11 H 3.584585 3.296945 4.441080 2.880880 4.074533 12 H 2.712246 2.442551 2.881307 3.022156 2.532438 13 H 3.492633 2.601653 4.074690 2.532212 2.699177 14 C 2.595675 3.152601 3.126593 3.352511 4.009633 15 H 3.482947 4.083822 4.041658 4.118411 5.009936 16 H 2.811139 3.529987 2.962515 3.997750 4.206026 6 7 8 9 10 6 C 0.000000 7 H 1.080535 0.000000 8 H 1.080458 1.776254 0.000000 9 C 2.595590 3.482900 2.810973 0.000000 10 C 3.152603 4.083842 3.529955 1.334084 0.000000 11 H 3.126372 4.041483 2.962155 1.075696 2.084522 12 H 3.352584 4.118500 3.997799 2.104508 1.071102 13 H 4.009592 5.009914 4.205951 2.106363 1.074267 14 C 1.789389 2.332880 2.311980 1.461027 2.430971 15 H 2.332853 2.609804 2.557251 2.150978 3.353380 16 H 2.312041 2.557366 3.131733 2.143830 2.703480 11 12 13 14 15 11 H 0.000000 12 H 3.047556 0.000000 13 H 2.428275 1.813510 0.000000 14 C 2.174265 2.706746 3.414532 0.000000 15 H 2.447719 3.732204 4.249118 1.080535 0.000000 16 H 3.057566 2.553909 3.768566 1.080457 1.776263 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): 4.5760563 4.0117932 2.4575319 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6461028378 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) = -231.640975733 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. 24 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= 2.88D-14 2.26D-08. Inverted reduced A of dimension 315 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 0.000478084 -0.003718669 -0.001866468 2 6 -0.033124493 0.000157988 0.006710123 3 1 -0.000579696 0.000025815 0.000118840 4 1 0.000468008 0.000167749 -0.000740940 5 1 -0.002273560 -0.000071998 0.000510855 6 6 0.031393286 0.003589822 -0.005997953 7 1 0.000840560 -0.000223635 0.000152166 8 1 0.000369159 0.000074708 -0.000465399 9 6 -0.000466781 -0.003719972 0.001860821 10 6 0.033119653 0.000158803 -0.006706262 11 1 0.000583972 0.000025511 -0.000120608 12 1 -0.000469835 0.000168138 0.000741451 13 1 0.002273833 -0.000072177 -0.000511382 14 6 -0.031400261 0.003587580 0.006002217 15 1 -0.000840080 -0.000223776 -0.000153168 16 1 -0.000371848 0.000074112 0.000465708 ------------------------------------------------------------------- Cartesian Forces: Max 0.033124493 RMS 0.009578600 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= -0.0033156325 Current lowest Hessian eigenvalue = 0.0004398729 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 -1.411564 -0.029159 -0.282046 2 6 0 -1.115703 -1.196400 0.280211 3 1 0 -1.821894 -0.008602 -1.276180 4 1 0 -0.772710 -1.265569 1.292225 5 1 0 -1.357310 -2.130650 -0.191701 6 6 0 -0.840467 1.225613 0.234027 7 1 0 -1.283496 2.117503 -0.187281 8 1 0 -0.842950 1.286852 1.313609 9 6 0 1.411503 -0.029173 0.282092 10 6 0 1.115733 -1.196401 -0.280231 11 1 0 1.821627 -0.008630 1.276311 12 1 0 0.772864 -1.265548 -1.292292 13 1 0 1.357255 -2.130659 0.191707 14 6 0 0.840502 1.225604 -0.234055 15 1 0 1.283520 2.117489 0.187274 16 1 0 0.843053 1.286818 -1.313637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328954 0.000000 3 H 1.075683 2.081327 0.000000 4 H 2.101232 1.070795 3.045892 0.000000 5 H 2.104131 1.074196 2.427966 1.814431 0.000000 6 C 1.472053 2.438039 2.183395 2.707464 3.422407 7 H 2.152566 3.350918 2.448651 3.727601 4.248796 8 H 2.145070 2.703488 3.056720 2.553477 3.769594 9 C 2.878881 2.783737 3.589357 2.705518 3.508134 10 C 2.783826 2.300739 3.321510 2.458378 2.645108 11 H 3.589209 3.321283 4.448646 2.882834 4.094345 12 H 2.705731 2.458502 2.883217 3.011399 2.548988 13 H 3.508148 2.645032 4.094485 2.548778 2.741508 14 C 2.578476 3.155520 3.114103 3.337353 4.012058 15 H 3.477332 4.092281 4.038014 4.110241 5.016402 16 H 2.807005 3.541673 2.963353 3.989472 4.216565 6 7 8 9 10 6 C 0.000000 7 H 1.081315 0.000000 8 H 1.081320 1.771082 0.000000 9 C 2.578403 3.477290 2.806868 0.000000 10 C 3.155524 4.092297 3.541654 1.328951 0.000000 11 H 3.113913 4.037862 2.963045 1.075684 2.081325 12 H 3.337420 4.110316 3.989526 2.101230 1.070797 13 H 4.012024 5.016380 4.216509 2.104128 1.074196 14 C 1.744924 2.304135 2.287582 1.472044 2.438030 15 H 2.304115 2.594198 2.545675 2.152563 3.350908 16 H 2.287630 2.545766 3.121703 2.145068 2.703454 11 12 13 14 15 11 H 0.000000 12 H 3.045894 0.000000 13 H 2.427965 1.814438 0.000000 14 C 2.183379 2.707448 3.422398 0.000000 15 H 2.448662 3.727576 4.248790 1.081315 0.000000 16 H 3.056734 2.553420 3.769564 1.081319 1.771090 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): 4.5717489 3.9986204 2.4508958 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5822147065 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) = -231.646981729 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. 25 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 2.37D-08. Inverted reduced A of dimension 316 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 0.000614133 -0.002293426 -0.001920898 2 6 -0.032139670 -0.000249316 0.006672957 3 1 -0.000655921 0.000173888 0.000153218 4 1 0.000103937 0.000041977 -0.000639630 5 1 -0.002897119 -0.000033079 0.000684226 6 6 0.028264169 0.002522337 -0.005700623 7 1 0.001005364 -0.000173742 0.000090146 8 1 0.000641163 0.000013073 -0.000471464 9 6 -0.000604158 -0.002294574 0.001915778 10 6 0.032135603 -0.000248887 -0.006669784 11 1 0.000659446 0.000173618 -0.000154693 12 1 -0.000105450 0.000042259 0.000640089 13 1 0.002897331 -0.000033232 -0.000684554 14 6 -0.028270346 0.002520346 0.005704473 15 1 -0.001005097 -0.000173837 -0.000090956 16 1 -0.000643385 0.000012595 0.000471712 ------------------------------------------------------------------- Cartesian Forces: Max 0.032139670 RMS 0.008981649 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 -1.411085 -0.030564 -0.283467 2 6 0 -1.140144 -1.196591 0.285119 3 1 0 -1.828229 -0.006411 -1.274690 4 1 0 -0.772706 -1.265780 1.288314 5 1 0 -1.386253 -2.130629 -0.184875 6 6 0 -0.820079 1.227144 0.229832 7 1 0 -1.274213 2.116469 -0.186735 8 1 0 -0.836572 1.286684 1.310071 9 6 0 1.411031 -0.030579 0.283509 10 6 0 1.140171 -1.196593 -0.285137 11 1 0 1.827991 -0.006441 1.274809 12 1 0 0.772846 -1.265757 -1.288378 13 1 0 1.386200 -2.130640 0.184880 14 6 0 0.820110 1.227133 -0.229857 15 1 0 1.274238 2.116455 0.186721 16 1 0 0.836656 1.286646 -1.310096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325261 0.000000 3 H 1.075692 2.079181 0.000000 4 H 2.098519 1.070607 3.044525 0.000000 5 H 2.102524 1.074193 2.428032 1.815129 0.000000 6 C 1.481417 2.445402 2.191257 2.708745 3.430332 7 H 2.153566 3.349177 2.448918 3.723827 4.248576 8 H 2.145827 2.703579 3.055563 2.553356 3.770284 9 C 2.878506 2.805009 3.594630 2.702602 3.529078 10 C 2.805090 2.350537 3.347707 2.477828 2.695421 11 H 3.594499 3.347502 4.457341 2.889592 4.119979 12 H 2.702795 2.477944 2.889936 3.004675 2.574380 13 H 3.529089 2.695349 4.120102 2.574184 2.797001 14 C 2.561817 3.159467 3.102741 3.325134 4.018038 15 H 3.470120 4.100634 4.033309 4.104023 5.025338 16 H 2.800241 3.552311 2.962238 3.982042 4.229091 6 7 8 9 10 6 C 0.000000 7 H 1.081972 0.000000 8 H 1.082004 1.766493 0.000000 9 C 2.561757 3.470083 2.800130 0.000000 10 C 3.159473 4.100647 3.552304 1.325259 0.000000 11 H 3.102577 4.033178 2.961978 1.075693 2.079181 12 H 3.325196 4.104086 3.982100 2.098517 1.070609 13 H 4.018009 5.025318 4.229051 2.102522 1.074193 14 C 1.703388 2.275734 2.262635 1.481408 2.445392 15 H 2.275719 2.575669 2.530999 2.153564 3.349166 16 H 2.262672 2.531069 3.108852 2.145825 2.703541 11 12 13 14 15 11 H 0.000000 12 H 3.044526 0.000000 13 H 2.428034 1.815135 0.000000 14 C 2.191244 2.708727 3.430321 0.000000 15 H 2.448932 3.723798 4.248571 1.081972 0.000000 16 H 3.055578 2.553293 3.770251 1.082004 1.766500 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): 4.5684305 3.9796542 2.4424805 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4893589928 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) = -231.652554730 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. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-12 3.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-14 2.70D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000568154 -0.001137355 -0.001790939 2 6 -0.030174779 -0.000328086 0.006262673 3 1 -0.000688516 0.000302813 0.000184023 4 1 -0.000252401 -0.000090570 -0.000518075 5 1 -0.003349438 0.000053456 0.000803441 6 6 0.023359747 0.001383948 -0.004838618 7 1 0.001015487 -0.000128778 0.000056767 8 1 0.000752497 -0.000053868 -0.000415454 9 6 -0.000559595 -0.001138280 0.001786410 10 6 0.030171377 -0.000328009 -0.006260129 11 1 0.000691409 0.000302601 -0.000185267 12 1 0.000251143 -0.000090378 0.000518509 13 1 0.003349638 0.000053327 -0.000803632 14 6 -0.023365071 0.001382261 0.004842038 15 1 -0.001015373 -0.000128839 -0.000057400 16 1 -0.000754278 -0.000054241 0.000415652 ------------------------------------------------------------------- Cartesian Forces: Max 0.030174779 RMS 0.008011157 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 -1.410708 -0.031223 -0.284898 2 6 0 -1.165544 -1.196798 0.290191 3 1 0 -1.835485 -0.002830 -1.272785 4 1 0 -0.776257 -1.267267 1.284927 5 1 0 -1.422362 -2.129693 -0.176430 6 6 0 -0.802005 1.227907 0.226084 7 1 0 -1.264442 2.115574 -0.186231 8 1 0 -0.829059 1.285779 1.306716 9 6 0 1.410660 -0.031238 0.284936 10 6 0 1.165568 -1.196799 -0.290207 11 1 0 1.835275 -0.002862 1.272894 12 1 0 0.776385 -1.267243 -1.284988 13 1 0 1.422311 -2.129705 0.176433 14 6 0 0.802032 1.227894 -0.226106 15 1 0 1.264469 2.115560 0.186212 16 1 0 0.829126 1.285737 -1.306738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322648 0.000000 3 H 1.075715 2.077805 0.000000 4 H 2.096350 1.070519 3.043461 0.000000 5 H 2.101304 1.074236 2.428212 1.815707 0.000000 6 C 1.488969 2.452644 2.197590 2.710665 3.438072 7 H 2.154034 3.347919 2.448331 3.721054 4.248214 8 H 2.146169 2.703651 3.054052 2.553685 3.770567 9 C 2.878337 2.827611 3.600661 2.703767 3.555613 10 C 2.827684 2.402279 3.375995 2.501339 2.753293 11 H 3.600545 3.375812 4.467097 2.901545 4.151644 12 H 2.703942 2.501447 2.901853 3.002525 2.609063 13 H 3.555622 2.753226 4.151754 2.608880 2.866474 14 C 2.546576 3.164972 3.093010 3.316632 4.027877 15 H 3.462252 4.109439 4.028146 4.100641 5.037136 16 H 2.792024 3.562565 2.960018 3.976407 4.244050 6 7 8 9 10 6 C 0.000000 7 H 1.082499 0.000000 8 H 1.082519 1.762671 0.000000 9 C 2.546526 3.462220 2.791936 0.000000 10 C 3.164980 4.109449 3.562568 1.322646 0.000000 11 H 3.092871 4.028034 2.959800 1.075716 2.077805 12 H 3.316689 4.100694 3.976467 2.096347 1.070521 13 H 4.027854 5.037118 4.244023 2.101303 1.074236 14 C 1.666557 2.249417 2.239051 1.488961 2.452632 15 H 2.249407 2.556189 2.515337 2.154033 3.347906 16 H 2.239080 2.515391 3.095112 2.146166 2.703612 11 12 13 14 15 11 H 0.000000 12 H 3.043462 0.000000 13 H 2.428215 1.815712 0.000000 14 C 2.197579 2.710645 3.438060 0.000000 15 H 2.448348 3.721022 4.248210 1.082499 0.000000 16 H 3.054067 2.553617 3.770532 1.082518 1.762676 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): 4.5667893 3.9526599 2.4317001 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3467570186 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) = -231.657529831 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. 23 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 2.70D-08. Inverted reduced A of dimension 314 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 0.000244002 -0.000336909 -0.001525815 2 6 -0.027686345 -0.000171937 0.005589802 3 1 -0.000682189 0.000393013 0.000203859 4 1 -0.000559158 -0.000205899 -0.000394886 5 1 -0.003578093 0.000179080 0.000856297 6 6 0.017540093 0.000362755 -0.003585856 7 1 0.000875062 -0.000098282 0.000059845 8 1 0.000708413 -0.000120479 -0.000313737 9 6 -0.000236914 -0.000337580 0.001521918 10 6 0.027683536 -0.000172171 -0.005587803 11 1 0.000684535 0.000392873 -0.000204913 12 1 0.000558111 -0.000205791 0.000395300 13 1 0.003578305 0.000178979 -0.000856404 14 6 -0.017544524 0.000361415 0.003588803 15 1 -0.000875046 -0.000098318 -0.000060310 16 1 -0.000709787 -0.000120750 0.000313899 ------------------------------------------------------------------- Cartesian Forces: Max 0.027686345 RMS 0.006883204 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 -1.410754 -0.031288 -0.286249 2 6 0 -1.192086 -1.196834 0.295321 3 1 0 -1.843595 0.002060 -1.270503 4 1 0 -0.783678 -1.270104 1.282152 5 1 0 -1.465319 -2.127426 -0.166701 6 6 0 -0.787150 1.227873 0.223133 7 1 0 -1.255469 2.114703 -0.185378 8 1 0 -0.821584 1.283959 1.304012 9 6 0 1.410713 -0.031304 0.286283 10 6 0 1.192108 -1.196836 -0.295335 11 1 0 1.843411 0.002026 1.270601 12 1 0 0.783794 -1.270078 -1.282209 13 1 0 1.465270 -2.127440 0.166704 14 6 0 0.787173 1.227859 -0.223153 15 1 0 1.255495 2.114689 0.185354 16 1 0 0.821637 1.283914 -1.304032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320809 0.000000 3 H 1.075741 2.076925 0.000000 4 H 2.094700 1.070514 3.042675 0.000000 5 H 2.100253 1.074301 2.428205 1.816263 0.000000 6 C 1.494603 2.459347 2.202190 2.713194 3.445274 7 H 2.153965 3.346844 2.446763 3.719293 4.247357 8 H 2.146142 2.703527 3.052196 2.554437 3.770270 9 C 2.878970 2.851860 3.607661 2.709563 3.587545 10 C 2.851925 2.456269 3.406434 2.529340 2.818592 11 H 3.607559 3.406270 4.477859 2.918911 4.189045 12 H 2.709720 2.529441 2.919186 3.005481 2.652907 13 H 3.587553 2.818530 4.189143 2.652738 2.949493 14 C 2.533834 3.172604 3.085525 3.312602 4.041639 15 H 3.454926 4.119336 4.023317 4.100977 5.051961 16 H 2.783740 3.573111 2.957657 3.973460 4.261564 6 7 8 9 10 6 C 0.000000 7 H 1.082899 0.000000 8 H 1.082881 1.759737 0.000000 9 C 2.533795 3.454900 2.783673 0.000000 10 C 3.172615 4.119346 3.573122 1.320808 0.000000 11 H 3.085408 4.023224 2.957476 1.075742 2.076926 12 H 3.312655 4.101021 3.973522 2.094697 1.070516 13 H 4.041622 5.051946 4.261550 2.100253 1.074301 14 C 1.636357 2.227174 2.218891 1.494596 2.459335 15 H 2.227166 2.538185 2.501153 2.153964 3.346830 16 H 2.218911 2.501192 3.082542 2.146138 2.703486 11 12 13 14 15 11 H 0.000000 12 H 3.042676 0.000000 13 H 2.428210 1.816267 0.000000 14 C 2.202182 2.713172 3.445263 0.000000 15 H 2.446783 3.719259 4.247353 1.082899 0.000000 16 H 3.052211 2.554366 3.770234 1.082880 1.759741 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): 4.5673905 3.9155238 2.4179264 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1275560633 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) = -231.661861253 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. 24 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 2.52D-08. Inverted reduced A of dimension 315 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 -0.000379949 0.000129691 -0.001186416 2 6 -0.024983888 0.000081351 0.004766119 3 1 -0.000646577 0.000436217 0.000206567 4 1 -0.000794350 -0.000285921 -0.000281086 5 1 -0.003566015 0.000320404 0.000843125 6 6 0.011846971 -0.000418066 -0.002228495 7 1 0.000642130 -0.000082360 0.000092824 8 1 0.000564799 -0.000180225 -0.000195108 9 6 0.000385576 0.000129264 0.001183157 10 6 0.024981616 0.000080866 -0.004764569 11 1 0.000648445 0.000436149 -0.000207461 12 1 0.000793482 -0.000285892 0.000281479 13 1 0.003566247 0.000320339 -0.000843192 14 6 -0.011850504 -0.000419037 0.002230941 15 1 -0.000642169 -0.000082383 -0.000093131 16 1 -0.000565812 -0.000180396 0.000195245 ------------------------------------------------------------------- Cartesian Forces: Max 0.024983888 RMS 0.005808585 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 -1.411661 -0.030918 -0.287422 2 6 0 -1.219629 -1.196581 0.300342 3 1 0 -1.852391 0.008000 -1.267990 4 1 0 -0.795069 -1.274152 1.280070 5 1 0 -1.513616 -2.123560 -0.156302 6 6 0 -0.776061 1.227087 0.221224 7 1 0 -1.248381 2.113759 -0.183785 8 1 0 -0.815107 1.281101 1.302293 9 6 0 1.411625 -0.030935 0.287452 10 6 0 1.219648 -1.196583 -0.300354 11 1 0 1.852231 0.007966 1.268078 12 1 0 0.795175 -1.274127 -1.280124 13 1 0 1.513571 -2.123575 0.156304 14 6 0 0.776080 1.227072 -0.221242 15 1 0 1.248407 2.113745 0.183758 16 1 0 0.815148 1.281056 -1.302311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319512 0.000000 3 H 1.075766 2.076312 0.000000 4 H 2.093525 1.070577 3.042114 0.000000 5 H 2.099223 1.074357 2.427791 1.816856 0.000000 6 C 1.498427 2.465193 2.205089 2.716195 3.451571 7 H 2.153379 3.345677 2.444289 3.718374 4.245701 8 H 2.145802 2.703045 3.050099 2.555429 3.769235 9 C 2.881220 2.877915 3.615899 2.720364 3.623953 10 C 2.877973 2.512153 3.438716 2.561805 2.889771 11 H 3.615810 3.438571 4.489529 2.941457 4.230979 12 H 2.720506 2.561898 2.941701 3.013879 2.704631 13 H 3.623960 2.889714 4.231067 2.704476 3.043286 14 C 2.524506 3.182608 3.080695 3.313393 4.058776 15 H 3.449283 4.130745 4.019538 4.105551 5.069435 16 H 2.776681 3.584340 2.955946 3.973736 4.281108 6 7 8 9 10 6 C 0.000000 7 H 1.083193 0.000000 8 H 1.083122 1.757690 0.000000 9 C 2.524475 3.449262 2.776631 0.000000 10 C 3.182620 4.130753 3.584359 1.319510 0.000000 11 H 3.080597 4.019461 2.955797 1.075766 2.076314 12 H 3.313442 4.105588 3.973799 2.093522 1.070579 13 H 4.058764 5.069422 4.281104 2.099223 1.074357 14 C 1.613976 2.210443 2.203623 1.498422 2.465180 15 H 2.210438 2.523696 2.490483 2.153380 3.345663 16 H 2.203637 2.490511 3.072734 2.145799 2.703004 11 12 13 14 15 11 H 0.000000 12 H 3.042115 0.000000 13 H 2.427797 1.816860 0.000000 14 C 2.205083 2.716172 3.451560 0.000000 15 H 2.444311 3.718339 4.245698 1.083193 0.000000 16 H 3.050114 2.555357 3.769199 1.083121 1.757694 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): 4.5705354 3.8675429 2.4008758 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8123315286 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) = -231.665603828 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. 23 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 2.29D-08. Inverted reduced A of dimension 314 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 -0.001199520 0.000349487 -0.000836605 2 6 -0.022292591 0.000316664 0.003904454 3 1 -0.000594834 0.000437282 0.000191131 4 1 -0.000949203 -0.000322274 -0.000183952 5 1 -0.003344943 0.000441365 0.000774469 6 6 0.007270620 -0.000921029 -0.001071325 7 1 0.000405739 -0.000074671 0.000138980 8 1 0.000400655 -0.000225993 -0.000090998 9 6 0.001203799 0.000349259 0.000833938 10 6 0.022290795 0.000316005 -0.003903251 11 1 0.000596293 0.000437274 -0.000191882 12 1 0.000948486 -0.000322315 0.000184315 13 1 0.003345191 0.000441344 -0.000774524 14 6 -0.007273315 -0.000921642 0.001073279 15 1 -0.000405802 -0.000074689 -0.000139147 16 1 -0.000401369 -0.000226067 0.000091117 ------------------------------------------------------------------- Cartesian Forces: Max 0.022292591 RMS 0.004930425 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 = 3.14133 # 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 -1.413812 -0.030257 -0.288343 2 6 0 -1.247771 -1.196004 0.305063 3 1 0 -1.861645 0.014624 -1.265458 4 1 0 -0.810136 -1.279053 1.278699 5 1 0 -1.564780 -2.118145 -0.145987 6 6 0 -0.768453 1.225663 0.220359 7 1 0 -1.243480 2.112722 -0.181212 8 1 0 -0.809956 1.277219 1.301618 9 6 0 1.413782 -0.030274 0.288370 10 6 0 1.247788 -1.196006 -0.305073 11 1 0 1.861506 0.014590 1.265536 12 1 0 0.810231 -1.279028 -1.278749 13 1 0 1.564740 -2.118161 0.145989 14 6 0 0.768469 1.225648 -0.220374 15 1 0 1.243505 2.112708 0.181183 16 1 0 0.809988 1.277173 -1.301634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318584 0.000000 3 H 1.075789 2.075812 0.000000 4 H 2.092735 1.070696 3.041712 0.000000 5 H 2.098173 1.074376 2.426942 1.817497 0.000000 6 C 1.500868 2.470099 2.206657 2.719453 3.456790 7 H 2.152406 3.344271 2.441256 3.717965 4.243195 8 H 2.145254 2.702154 3.047963 2.556374 3.767468 9 C 2.885808 2.905695 3.625578 2.736057 3.663291 10 C 2.905747 2.569062 3.472253 2.598131 2.964151 11 H 3.625501 3.472124 4.501975 2.968393 4.275557 12 H 2.736184 2.598215 2.968608 3.027562 2.761873 13 H 3.663299 2.964101 4.275636 2.761733 3.143111 14 C 2.518783 3.194637 3.078356 3.318545 4.078055 15 H 3.445881 4.143595 4.017049 4.114125 5.088578 16 H 2.771537 3.596171 2.955158 3.977085 4.301537 6 7 8 9 10 6 C 0.000000 7 H 1.083413 0.000000 8 H 1.083283 1.756358 0.000000 9 C 2.518760 3.445864 2.771501 0.000000 10 C 3.194650 4.143603 3.596194 1.318583 0.000000 11 H 3.078275 4.016986 2.955036 1.075789 2.075815 12 H 3.318591 4.114157 3.977147 2.092731 1.070698 13 H 4.078048 5.088568 4.301542 2.098173 1.074376 14 C 1.598866 2.199175 2.193295 1.500863 2.470087 15 H 2.199172 2.513250 2.483973 2.152407 3.344257 16 H 2.193306 2.483992 3.066128 2.145250 2.702113 11 12 13 14 15 11 H 0.000000 12 H 3.041712 0.000000 13 H 2.426949 1.817500 0.000000 14 C 2.206653 2.719431 3.456780 0.000000 15 H 2.441279 3.717930 4.243192 1.083413 0.000000 16 H 3.047977 2.556303 3.767433 1.083283 1.756361 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): 4.5761843 3.8102514 2.3808978 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4038105909 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) = -231.668857146 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. 23 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 2.09D-08. Inverted reduced A of dimension 314 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 -0.002012728 0.000435673 -0.000528583 2 6 -0.019760840 0.000484716 0.003102365 3 1 -0.000538772 0.000412432 0.000163681 4 1 -0.001027782 -0.000320058 -0.000108888 5 1 -0.002994077 0.000511209 0.000669018 6 6 0.004239353 -0.001200758 -0.000270084 7 1 0.000234086 -0.000068311 0.000181541 8 1 0.000275392 -0.000254304 -0.000018898 9 6 0.002015870 0.000435580 0.000526422 10 6 0.019759449 0.000483969 -0.003101419 11 1 0.000539895 0.000412464 -0.000164301 12 1 0.001027194 -0.000320155 0.000109214 13 1 0.002994328 0.000511232 -0.000669070 14 6 -0.004241337 -0.001201066 0.000271601 15 1 -0.000234153 -0.000068327 -0.000181599 16 1 -0.000275878 -0.000254297 0.000019000 ------------------------------------------------------------------- Cartesian Forces: Max 0.019760840 RMS 0.004261782 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 = 3.45535 # 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 -1.417375 -0.029393 -0.288988 2 6 0 -1.276146 -1.195129 0.309353 3 1 0 -1.871166 0.021654 -1.263076 4 1 0 -0.828303 -1.284378 1.277966 5 1 0 -1.616499 -2.111494 -0.136374 6 6 0 -0.763378 1.223718 0.220347 7 1 0 -1.240241 2.111642 -0.177598 8 1 0 -0.805802 1.272416 1.301819 9 6 0 1.417348 -0.029410 0.289012 10 6 0 1.276162 -1.195133 -0.309362 11 1 0 1.871045 0.021621 1.263145 12 1 0 0.828387 -1.284356 -1.278011 13 1 0 1.616463 -2.111511 0.136376 14 6 0 0.763392 1.223702 -0.220360 15 1 0 1.240265 2.111627 0.177570 16 1 0 0.805827 1.272370 -1.301833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317914 0.000000 3 H 1.075816 2.075366 0.000000 4 H 2.092209 1.070860 3.041411 0.000000 5 H 2.097161 1.074354 2.425826 1.818167 0.000000 6 C 1.502471 2.474202 2.207418 2.722741 3.461026 7 H 2.151235 3.342625 2.438109 3.717703 4.240064 8 H 2.144620 2.700924 3.045996 2.557004 3.765166 9 C 2.893049 2.935000 3.636744 2.756070 3.704086 10 C 2.935047 2.626230 3.506539 2.637488 3.039265 11 H 3.636678 3.506425 4.515079 2.998721 4.321087 12 H 2.756183 2.637565 2.998912 3.045922 2.822227 13 H 3.704095 3.039221 4.321159 2.822101 3.244447 14 C 2.516088 3.207968 3.077836 3.327001 4.098105 15 H 3.444517 4.157443 4.015527 4.125858 5.108270 16 H 2.768224 3.608197 2.955010 3.982801 4.321631 6 7 8 9 10 6 C 0.000000 7 H 1.083590 0.000000 8 H 1.083400 1.755481 0.000000 9 C 2.516070 3.444504 2.768199 0.000000 10 C 3.207983 4.157452 3.608224 1.317913 0.000000 11 H 3.077768 4.015474 2.954911 1.075816 2.075368 12 H 3.327045 4.125886 3.982861 2.092206 1.070862 13 H 4.098103 5.108264 4.321642 2.097162 1.074354 14 C 1.589103 2.191988 2.186726 1.502467 2.474190 15 H 2.191986 2.505805 2.480848 2.151236 3.342612 16 H 2.186733 2.480862 3.062083 2.144616 2.700886 11 12 13 14 15 11 H 0.000000 12 H 3.041412 0.000000 13 H 2.425834 1.818170 0.000000 14 C 2.207415 2.722720 3.461017 0.000000 15 H 2.438132 3.717669 4.240061 1.083590 0.000000 16 H 3.046010 2.556937 3.765134 1.083399 1.755483 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): 4.5841205 3.7465009 2.3587672 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9242255958 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) = -231.671709098 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= 1.60D-14 1.93D-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 -0.002641275 0.000473718 -0.000286838 2 6 -0.017452388 0.000592618 0.002412361 3 1 -0.000483564 0.000379135 0.000133381 4 1 -0.001045455 -0.000293884 -0.000056952 5 1 -0.002600969 0.000526627 0.000549135 6 6 0.002512481 -0.001349110 0.000214887 7 1 0.000139837 -0.000060677 0.000213144 8 1 0.000204001 -0.000268016 0.000023685 9 6 0.002643536 0.000473705 0.000285085 10 6 0.017451326 0.000591860 -0.002411607 11 1 0.000484420 0.000379187 -0.000133884 12 1 0.001044976 -0.000294016 0.000057236 13 1 0.002601205 0.000526684 -0.000549184 14 6 -0.002513909 -0.001349188 -0.000213724 15 1 -0.000139900 -0.000060692 -0.000213127 16 1 -0.000204323 -0.000267950 -0.000023599 ------------------------------------------------------------------- Cartesian Forces: Max 0.017452388 RMS 0.003737824 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 -1.422282 -0.028350 -0.289372 2 6 0 -1.304554 -1.193993 0.313157 3 1 0 -1.880811 0.028988 -1.260926 4 1 0 -0.848973 -1.289808 1.277745 5 1 0 -1.667344 -2.103967 -0.127820 6 6 0 -0.759846 1.221310 0.220988 7 1 0 -1.237882 2.110577 -0.172953 8 1 0 -0.802068 1.266778 1.302702 9 6 0 1.422259 -0.028367 0.289393 10 6 0 1.304568 -1.193998 -0.313166 11 1 0 1.880706 0.028955 1.260986 12 1 0 0.849049 -1.289788 -1.277786 13 1 0 1.667313 -2.103985 0.127822 14 6 0 0.759857 1.221295 -0.221000 15 1 0 1.237905 2.110563 0.172925 16 1 0 0.802087 1.266735 -1.302714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317432 0.000000 3 H 1.075850 2.074968 0.000000 4 H 2.091845 1.071057 3.041177 0.000000 5 H 2.096268 1.074304 2.424664 1.818845 0.000000 6 C 1.503642 2.477679 2.207774 2.725874 3.464490 7 H 2.150016 3.340799 2.435172 3.717310 4.236609 8 H 2.143997 2.699461 3.044340 2.557138 3.762582 9 C 2.902823 2.965596 3.649253 2.779670 3.745374 10 C 2.965639 2.683244 3.541269 2.679163 3.113624 11 H 3.649196 3.541168 4.528693 3.031594 4.366555 12 H 2.779772 2.679232 3.031763 3.068226 2.884015 13 H 3.745385 3.113587 4.366621 2.883904 3.344441 14 C 2.515555 3.221915 3.078339 3.337694 4.117930 15 H 3.444599 4.171793 4.014384 4.139832 5.127688 16 H 2.766211 3.619967 2.954946 3.990072 4.340518 6 7 8 9 10 6 C 0.000000 7 H 1.083746 0.000000 8 H 1.083492 1.754847 0.000000 9 C 2.515542 3.444589 2.766193 0.000000 10 C 3.221931 4.171802 3.619995 1.317431 0.000000 11 H 3.078282 4.014340 2.954864 1.075851 2.074971 12 H 3.337735 4.139857 3.990130 2.091841 1.071058 13 H 4.117932 5.127685 4.340533 2.096269 1.074304 14 C 1.582672 2.187257 2.182509 1.503639 2.477669 15 H 2.187256 2.499831 2.479891 2.150017 3.340786 16 H 2.182514 2.479900 3.059658 2.143993 2.699426 11 12 13 14 15 11 H 0.000000 12 H 3.041178 0.000000 13 H 2.424671 1.818847 0.000000 14 C 2.207772 2.725855 3.464482 0.000000 15 H 2.435193 3.717278 4.236607 1.083746 0.000000 16 H 3.044352 2.557075 3.762552 1.083492 1.754849 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): 4.5941739 3.6790259 2.3352925 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4008308982 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) = -231.674220527 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. 24 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= 1.46D-14 1.88D-08. Inverted reduced A of dimension 315 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 -0.003011422 0.000500282 -0.000110534 2 6 -0.015375270 0.000661557 0.001842803 3 1 -0.000428852 0.000347128 0.000106157 4 1 -0.001021615 -0.000258218 -0.000024129 5 1 -0.002224234 0.000505930 0.000432985 6 6 0.001604441 -0.001430145 0.000502985 7 1 0.000098741 -0.000052983 0.000235393 8 1 0.000172443 -0.000273284 0.000047824 9 6 0.003013042 0.000500315 0.000109109 10 6 0.015374464 0.000660842 -0.001842198 11 1 0.000429502 0.000347188 -0.000106558 12 1 0.001021230 -0.000258366 0.000024372 13 1 0.002224440 0.000506007 -0.000433028 14 6 -0.001605460 -0.001430073 -0.000502096 15 1 -0.000098797 -0.000052996 -0.000235332 16 1 -0.000172653 -0.000273185 -0.000047755 ------------------------------------------------------------------- Cartesian Forces: Max 0.015375270 RMS 0.003300382 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 = 4.08374 # 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 -1.428327 -0.027121 -0.289525 2 6 0 -1.332902 -1.192618 0.316469 3 1 0 -1.890421 0.036634 -1.259033 4 1 0 -0.871669 -1.295165 1.277915 5 1 0 -1.716675 -2.095828 -0.120484 6 6 0 -0.757158 1.218460 0.222174 7 1 0 -1.235822 2.109557 -0.167242 8 1 0 -0.798252 1.260314 1.304157 9 6 0 1.428306 -0.027139 0.289543 10 6 0 1.332915 -1.192624 -0.316476 11 1 0 1.890330 0.036603 1.259086 12 1 0 0.871737 -1.295149 -1.277951 13 1 0 1.716649 -2.095845 0.120486 14 6 0 0.757167 1.218445 -0.222184 15 1 0 1.235843 2.109542 0.167216 16 1 0 0.798267 1.260273 -1.304168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317086 0.000000 3 H 1.075892 2.074631 0.000000 4 H 2.091571 1.071275 3.040995 0.000000 5 H 2.095535 1.074242 2.423608 1.819509 0.000000 6 C 1.504585 2.480659 2.207934 2.728738 3.467360 7 H 2.148815 3.338827 2.432595 3.716614 4.233045 8 H 2.143433 2.697824 3.043053 2.556668 3.759892 9 C 2.914733 2.997221 3.662800 2.806181 3.786621 10 C 2.997261 2.739926 3.576225 2.722643 3.186563 11 H 3.662750 3.576135 4.542577 3.066366 4.411458 12 H 2.806274 2.722704 3.066516 3.093851 2.946301 13 H 3.786634 3.186532 4.411519 2.946204 3.441769 14 C 2.516417 3.236010 3.079198 3.349871 4.136984 15 H 3.445540 4.186287 4.013062 4.155394 5.146384 16 H 2.764887 3.631118 2.954382 3.998262 4.357688 6 7 8 9 10 6 C 0.000000 7 H 1.083890 0.000000 8 H 1.083572 1.754337 0.000000 9 C 2.516407 3.445533 2.764875 0.000000 10 C 3.236027 4.186296 3.631146 1.317086 0.000000 11 H 3.079150 4.013026 2.954314 1.075892 2.074634 12 H 3.349911 4.155418 3.998317 2.091568 1.071276 13 H 4.136989 5.146385 4.357707 2.095536 1.074242 14 C 1.578175 2.183828 2.179633 1.504582 2.480651 15 H 2.183828 2.494191 2.480195 2.148816 3.338815 16 H 2.179636 2.480202 3.058142 2.143430 2.697793 11 12 13 14 15 11 H 0.000000 12 H 3.040996 0.000000 13 H 2.423615 1.819511 0.000000 14 C 2.207933 2.728722 3.467354 0.000000 15 H 2.432614 3.716585 4.233042 1.083890 0.000000 16 H 3.043064 2.556612 3.759866 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): 4.6062627 3.6098653 2.3111267 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8563749495 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) = -231.676434832 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. 24 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= 1.34D-14 1.90D-08. Inverted reduced A of dimension 315 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 -0.003138066 0.000521047 0.000012870 2 6 -0.013517610 0.000704430 0.001381458 3 1 -0.000372953 0.000318638 0.000083427 4 1 -0.000973373 -0.000222085 -0.000004516 5 1 -0.001889331 0.000468620 0.000330067 6 6 0.001129160 -0.001468538 0.000691404 7 1 0.000083186 -0.000046877 0.000252622 8 1 0.000162621 -0.000275074 0.000062437 9 6 0.003139239 0.000521105 -0.000014025 10 6 0.013516992 0.000703795 -0.001380973 11 1 0.000373444 0.000318697 -0.000083743 12 1 0.000973065 -0.000222232 0.000004718 13 1 0.001889500 0.000468703 -0.000330101 14 6 -0.001129885 -0.001468382 -0.000690721 15 1 -0.000083233 -0.000046886 -0.000252541 16 1 -0.000162757 -0.000274962 -0.000062383 ------------------------------------------------------------------- Cartesian Forces: Max 0.013517610 RMS 0.002918870 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 = 4.39801 # 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 -1.435241 -0.025696 -0.289477 2 6 0 -1.361144 -1.191017 0.319297 3 1 0 -1.899782 0.044628 -1.257413 4 1 0 -0.896063 -1.300385 1.278390 5 1 0 -1.764304 -2.087232 -0.114429 6 6 0 -0.754907 1.215179 0.223881 7 1 0 -1.233773 2.108580 -0.160359 8 1 0 -0.794008 1.252961 1.306161 9 6 0 1.435223 -0.025713 0.289493 10 6 0 1.361155 -1.191024 -0.319303 11 1 0 1.899703 0.044598 1.257459 12 1 0 0.896123 -1.300371 -1.278423 13 1 0 1.764283 -2.087249 0.114431 14 6 0 0.754916 1.215164 -0.223890 15 1 0 1.233793 2.108565 0.160335 16 1 0 0.794020 1.252923 -1.306170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316841 0.000000 3 H 1.075938 2.074359 0.000000 4 H 2.091352 1.071504 3.040857 0.000000 5 H 2.094959 1.074177 2.422724 1.820142 0.000000 6 C 1.505377 2.483225 2.207976 2.731295 3.469762 7 H 2.147649 3.336711 2.430431 3.715520 4.229469 8 H 2.142943 2.696029 3.042156 2.555535 3.757185 9 C 2.928271 3.029602 3.676972 2.835066 3.827530 10 C 3.029639 2.796198 3.611177 2.767602 3.257861 11 H 3.676929 3.611096 4.556387 3.102534 4.455527 12 H 2.835149 2.767657 3.102668 3.122375 3.008639 13 H 3.827545 3.257836 4.455584 3.008554 3.536002 14 C 2.518099 3.249995 3.079893 3.363117 4.155029 15 H 3.446904 4.200740 4.011127 4.172203 5.164184 16 H 2.763717 3.641389 2.952782 4.006957 4.372859 6 7 8 9 10 6 C 0.000000 7 H 1.084029 0.000000 8 H 1.083644 1.753897 0.000000 9 C 2.518092 3.446899 2.763709 0.000000 10 C 3.250013 4.200750 3.641418 1.316841 0.000000 11 H 3.079853 4.011097 2.952725 1.075938 2.074361 12 H 3.363155 4.172226 4.007009 2.091350 1.071505 13 H 4.155037 5.164188 4.372879 2.094960 1.074177 14 C 1.574822 2.181080 2.177532 1.505375 2.483218 15 H 2.181080 2.488318 2.481321 2.147650 3.336700 16 H 2.177534 2.481325 3.057139 2.142940 2.696002 11 12 13 14 15 11 H 0.000000 12 H 3.040857 0.000000 13 H 2.422731 1.820144 0.000000 14 C 2.207976 2.731281 3.469757 0.000000 15 H 2.430448 3.715494 4.229466 1.084029 0.000000 16 H 3.042166 2.555485 3.757162 1.083644 1.753899 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): 4.6203178 3.5404088 2.2867452 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3068490569 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) = -231.678386830 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. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.90D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003075977 0.000532100 0.000098004 2 6 -0.011863532 0.000726770 0.001011573 3 1 -0.000315276 0.000292688 0.000064467 4 1 -0.000913239 -0.000189375 0.000006930 5 1 -0.001601188 0.000426471 0.000242899 6 6 0.000867394 -0.001470128 0.000831767 7 1 0.000076476 -0.000042893 0.000267626 8 1 0.000162630 -0.000275549 0.000071962 9 6 0.003076842 0.000532173 -0.000098932 10 6 0.011863049 0.000726234 -0.001011188 11 1 0.000315648 0.000292742 -0.000064713 12 1 0.000912994 -0.000189508 -0.000006765 13 1 0.001601317 0.000426551 -0.000242925 14 6 -0.000867907 -0.001469938 -0.000831243 15 1 -0.000076514 -0.000042898 -0.000267541 16 1 -0.000162718 -0.000275440 -0.000071921 ------------------------------------------------------------------- Cartesian Forces: Max 0.011863532 RMS 0.002579580 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 = 4.71230 # 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 -1.442757 -0.024070 -0.289252 2 6 0 -1.389256 -1.189202 0.321664 3 1 0 -1.908626 0.052983 -1.256093 4 1 0 -0.921959 -1.305455 1.279128 5 1 0 -1.810237 -2.078267 -0.109683 6 6 0 -0.752867 1.211488 0.226136 7 1 0 -1.231647 2.107635 -0.152148 8 1 0 -0.789101 1.244629 1.308735 9 6 0 1.442740 -0.024087 0.289266 10 6 0 1.389266 -1.189210 -0.321668 11 1 0 1.908556 0.052954 1.256133 12 1 0 0.922012 -1.305446 -1.279157 13 1 0 1.810220 -2.078284 0.109686 14 6 0 0.752874 1.211474 -0.226144 15 1 0 1.231667 2.107620 0.152127 16 1 0 0.789111 1.244594 -1.308743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316668 0.000000 3 H 1.075988 2.074147 0.000000 4 H 2.091171 1.071737 3.040759 0.000000 5 H 2.094519 1.074114 2.422016 1.820734 0.000000 6 C 1.506047 2.485444 2.207921 2.733567 3.471785 7 H 2.146516 3.334438 2.428700 3.713980 4.225913 8 H 2.142528 2.694073 3.041660 2.553714 3.754499 9 C 2.942921 3.062474 3.691304 2.865926 3.867903 10 C 3.062508 2.852027 3.645858 2.813863 3.327488 11 H 3.691267 3.645785 4.569700 3.139685 4.498553 12 H 2.866002 2.813912 3.139804 3.153578 3.070848 13 H 3.867920 3.327468 4.498606 3.070775 3.627097 14 C 2.520188 3.263749 3.080012 3.377253 4.171989 15 H 3.448400 4.215094 4.008248 4.190145 5.181059 16 H 2.762265 3.650599 2.949660 4.015917 4.385859 6 7 8 9 10 6 C 0.000000 7 H 1.084163 0.000000 8 H 1.083712 1.753513 0.000000 9 C 2.520183 3.448396 2.762259 0.000000 10 C 3.263767 4.215105 3.650626 1.316667 0.000000 11 H 3.079979 4.008222 2.949612 1.075988 2.074148 12 H 3.377290 4.190169 4.015965 2.091169 1.071738 13 H 4.171999 5.181064 4.385879 2.094520 1.074114 14 C 1.572200 2.178739 2.175923 1.506046 2.485438 15 H 2.178739 2.482036 2.483143 2.146517 3.334428 16 H 2.175924 2.483146 3.056459 2.142525 2.694050 11 12 13 14 15 11 H 0.000000 12 H 3.040759 0.000000 13 H 2.422021 1.820735 0.000000 14 C 2.207920 2.733556 3.471781 0.000000 15 H 2.428715 3.713957 4.225910 1.084163 0.000000 16 H 3.041669 2.553672 3.754480 1.083711 1.753514 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): 4.6362304 3.4715961 2.2624835 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7627180790 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) = -231.680106510 A.U. after 10 cycles Convg = 0.6671D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-07 8.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 6.55D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.89D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002885489 0.000530268 0.000157409 2 6 -0.010396377 0.000732331 0.000717607 3 1 -0.000256682 0.000267967 0.000048422 4 1 -0.000849213 -0.000160938 0.000013552 5 1 -0.001356111 0.000384759 0.000170596 6 6 0.000713276 -0.001438580 0.000943922 7 1 0.000071750 -0.000040912 0.000280932 8 1 0.000166262 -0.000274874 0.000077826 9 6 0.002886143 0.000530353 -0.000158143 10 6 0.010395988 0.000731903 -0.000717304 11 1 0.000256964 0.000268016 -0.000048610 12 1 0.000849019 -0.000161051 -0.000013420 13 1 0.001356203 0.000384830 -0.000170616 14 6 -0.000713634 -0.001438385 -0.000943521 15 1 -0.000071780 -0.000040911 -0.000280854 16 1 -0.000166320 -0.000274776 -0.000077796 ------------------------------------------------------------------- Cartesian Forces: Max 0.010396377 RMS 0.002276078 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 = 5.02659 # 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 -1.450625 -0.022250 -0.288863 2 6 0 -1.417221 -1.187184 0.323590 3 1 0 -1.916658 0.061685 -1.255109 4 1 0 -0.949257 -1.310388 1.280119 5 1 0 -1.854531 -2.068984 -0.106267 6 6 0 -0.750902 1.207420 0.228984 7 1 0 -1.229450 2.106707 -0.142452 8 1 0 -0.783367 1.235234 1.311916 9 6 0 1.450609 -0.022267 0.288875 10 6 0 1.417230 -1.187193 -0.323594 11 1 0 1.916598 0.061658 1.255144 12 1 0 0.949304 -1.310382 -1.280145 13 1 0 1.854518 -2.069000 0.106270 14 6 0 0.750908 1.207407 -0.228990 15 1 0 1.229469 2.106692 0.142433 16 1 0 0.783375 1.235202 -1.311922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316544 0.000000 3 H 1.076041 2.073983 0.000000 4 H 2.091023 1.071969 3.040697 0.000000 5 H 2.094183 1.074052 2.421456 1.821279 0.000000 6 C 1.506608 2.487381 2.207766 2.735615 3.473502 7 H 2.145417 3.331993 2.427421 3.711975 4.222373 8 H 2.142193 2.691964 3.041575 2.551220 3.751865 9 C 2.958199 3.095592 3.705324 2.898479 3.907575 10 C 3.095625 2.907398 3.679977 2.861352 3.395469 11 H 3.705292 3.679912 4.582054 3.177461 4.540318 12 H 2.898548 2.861396 3.177567 3.187395 3.132883 13 H 3.907593 3.395453 4.540368 3.132821 3.715134 14 C 2.522377 3.277224 3.079205 3.392236 4.187853 15 H 3.449828 4.229351 4.004160 4.209230 5.197036 16 H 2.760179 3.658618 2.944580 4.025012 4.396567 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 2.522374 3.449825 2.760176 0.000000 10 C 3.277242 4.229363 3.658644 1.316543 0.000000 11 H 3.079177 4.004138 2.944540 1.076041 2.073984 12 H 3.392270 4.209253 4.025057 2.091021 1.071970 13 H 4.187864 5.197043 4.396587 2.094184 1.074052 14 C 1.570087 2.176706 2.174664 1.506607 2.487377 15 H 2.176706 2.475367 2.485687 2.145417 3.331984 16 H 2.174665 2.485689 3.056012 2.142191 2.691944 11 12 13 14 15 11 H 0.000000 12 H 3.040697 0.000000 13 H 2.421460 1.821280 0.000000 14 C 2.207765 2.735607 3.473499 0.000000 15 H 2.427434 3.711956 4.222369 1.084293 0.000000 16 H 3.041583 2.551184 3.751849 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): 4.6538548 3.4040816 2.2385834 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2308691722 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) = -231.681620494 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. 23 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= 1.11D-14 1.87D-08. Inverted reduced A of dimension 314 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 -0.002618275 0.000515058 0.000200056 2 6 -0.009099042 0.000725338 0.000486622 3 1 -0.000199009 0.000243678 0.000034992 4 1 -0.000785754 -0.000136294 0.000017150 5 1 -0.001148290 0.000345489 0.000111419 6 6 0.000617273 -0.001380112 0.001032191 7 1 0.000067253 -0.000040746 0.000291701 8 1 0.000170320 -0.000272435 0.000080097 9 6 0.002618780 0.000515152 -0.000200627 10 6 0.009098716 0.000725012 -0.000486386 11 1 0.000199224 0.000243721 -0.000035134 12 1 0.000785598 -0.000136385 -0.000017048 13 1 0.001148352 0.000345548 -0.000111435 14 6 -0.000617515 -0.001379930 -0.001031888 15 1 -0.000067276 -0.000040741 -0.000291634 16 1 -0.000170358 -0.000272351 -0.000080077 ------------------------------------------------------------------- Cartesian Forces: Max 0.009099042 RMS 0.002004711 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 -1.458623 -0.020249 -0.288315 2 6 0 -1.445026 -1.184973 0.325104 3 1 0 -1.923593 0.070692 -1.254501 4 1 0 -0.977911 -1.315190 1.281376 5 1 0 -1.897253 -2.059419 -0.104192 6 6 0 -0.748922 1.203012 0.232462 7 1 0 -1.227213 2.105780 -0.131147 8 1 0 -0.776691 1.224719 1.315725 9 6 0 1.458609 -0.020265 0.288325 10 6 0 1.445034 -1.184982 -0.325108 11 1 0 1.923540 0.070666 1.254531 12 1 0 0.977953 -1.315186 -1.281398 13 1 0 1.897242 -2.059435 0.104195 14 6 0 0.748928 1.202999 -0.232468 15 1 0 1.227230 2.105765 0.131131 16 1 0 0.776698 1.224691 -1.315730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316454 0.000000 3 H 1.076096 2.073855 0.000000 4 H 2.090905 1.072198 3.040667 0.000000 5 H 2.093923 1.073993 2.421008 1.821775 0.000000 6 C 1.507067 2.489100 2.207501 2.737517 3.474976 7 H 2.144354 3.329364 2.426613 3.709503 4.218835 8 H 2.141943 2.689724 3.041911 2.548099 3.749319 9 C 2.973676 3.128736 3.718585 2.932509 3.946394 10 C 3.128766 2.962300 3.713238 2.910053 3.461838 11 H 3.718557 3.713179 4.593003 3.215546 4.580595 12 H 2.932572 2.910092 3.215642 3.223852 3.194762 13 H 3.946412 3.461825 4.580642 3.194708 3.800212 14 C 2.524427 3.290399 3.077180 3.408074 4.202630 15 H 3.451040 4.243529 3.998648 4.229497 5.212153 16 H 2.757193 3.665361 2.937181 4.034180 4.404908 6 7 8 9 10 6 C 0.000000 7 H 1.084419 0.000000 8 H 1.083836 1.752905 0.000000 9 C 2.524425 3.451038 2.757191 0.000000 10 C 3.290417 4.243541 3.665386 1.316453 0.000000 11 H 3.077155 3.998629 2.937146 1.076096 2.073856 12 H 3.408107 4.229521 4.034221 2.090904 1.072198 13 H 4.202642 5.212161 4.404928 2.093924 1.073993 14 C 1.568347 2.174951 2.173680 1.507066 2.489097 15 H 2.174950 2.468417 2.489017 2.144354 3.329356 16 H 2.173680 2.489018 3.055744 2.141941 2.689708 11 12 13 14 15 11 H 0.000000 12 H 3.040667 0.000000 13 H 2.421011 1.821776 0.000000 14 C 2.207500 2.737511 3.474974 0.000000 15 H 2.426624 3.709486 4.218831 1.084419 0.000000 16 H 3.041918 2.548069 3.749306 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): 4.6730352 3.3383304 2.2152257 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7160638358 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) = -231.682952694 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. 23 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= 1.06D-14 1.83D-08. Inverted reduced A of dimension 314 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 -0.002314548 0.000487589 0.000231290 2 6 -0.007954520 0.000710121 0.000308327 3 1 -0.000144492 0.000219488 0.000024352 4 1 -0.000724878 -0.000114574 0.000018463 5 1 -0.000972214 0.000309420 0.000063900 6 6 0.000554142 -0.001302281 0.001094895 7 1 0.000063072 -0.000042272 0.000298662 8 1 0.000172917 -0.000267552 0.000078473 9 6 0.002314944 0.000487691 -0.000231724 10 6 0.007954240 0.000709885 -0.000308146 11 1 0.000144657 0.000219525 -0.000024455 12 1 0.000724753 -0.000114643 -0.000018386 13 1 0.000972252 0.000309467 -0.000063913 14 6 -0.000554297 -0.001302117 -0.001094670 15 1 -0.000063089 -0.000042264 -0.000298608 16 1 -0.000172940 -0.000267484 -0.000078460 ------------------------------------------------------------------- Cartesian Forces: Max 0.007954520 RMS 0.001762790 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 = 5.65518 # 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 -1.466565 -0.018089 -0.287609 2 6 0 -1.472652 -1.182573 0.326240 3 1 0 -1.929188 0.079936 -1.254294 4 1 0 -1.007892 -1.319850 1.282919 5 1 0 -1.938464 -2.049599 -0.103443 6 6 0 -0.746866 1.198301 0.236587 7 1 0 -1.224962 2.104830 -0.118178 8 1 0 -0.769013 1.213071 1.320154 9 6 0 1.466553 -0.018105 0.287617 10 6 0 1.472659 -1.182583 -0.326243 11 1 0 1.929142 0.079911 1.254320 12 1 0 1.007929 -1.319849 -1.282938 13 1 0 1.938455 -2.049615 0.103447 14 6 0 0.746872 1.198288 -0.236592 15 1 0 1.224979 2.104815 0.118164 16 1 0 0.769019 1.213045 -1.320159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316385 0.000000 3 H 1.076155 2.073751 0.000000 4 H 2.090818 1.072419 3.040664 0.000000 5 H 2.093714 1.073938 2.420634 1.822223 0.000000 6 C 1.507432 2.490655 2.207114 2.739348 3.476260 7 H 2.143330 3.326541 2.426291 3.706565 4.215280 8 H 2.141783 2.687393 3.042660 2.544433 3.746900 9 C 2.988991 3.161709 3.730705 2.967835 3.984223 10 C 3.161737 3.016719 3.745371 2.959962 3.526630 11 H 3.730680 3.745317 4.602158 3.253662 4.619168 12 H 2.967892 2.959997 3.253748 3.262998 3.256528 13 H 3.984242 3.526620 4.619211 3.256481 3.882435 14 C 2.526159 3.303266 3.073715 3.424782 4.216341 15 H 3.451924 4.257631 3.991559 4.250964 5.226436 16 H 2.753123 3.670791 2.927217 4.043388 4.410863 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 2.526158 3.451923 2.753122 0.000000 10 C 3.303283 4.257644 3.670814 1.316385 0.000000 11 H 3.073694 3.991543 2.927187 1.076155 2.073752 12 H 3.424813 4.250987 4.043426 2.090817 1.072419 13 H 4.216353 5.226445 4.410882 2.093715 1.073938 14 C 1.566892 2.173468 2.172920 1.507432 2.490653 15 H 2.173468 2.461314 2.493189 2.143330 3.326534 16 H 2.172921 2.493190 3.055617 2.141781 2.687380 11 12 13 14 15 11 H 0.000000 12 H 3.040665 0.000000 13 H 2.420636 1.822224 0.000000 14 C 2.207113 2.739344 3.476258 0.000000 15 H 2.426300 3.706551 4.215276 1.084541 0.000000 16 H 3.042666 2.544409 3.746889 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): 4.6936320 3.2746610 2.1925431 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2216618837 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) = -231.684124557 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. 23 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 1.78D-08. Inverted reduced A of dimension 314 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 -0.002004181 0.000449514 0.000253665 2 6 -0.006946462 0.000690292 0.000174651 3 1 -0.000095283 0.000195337 0.000016826 4 1 -0.000667111 -0.000094948 0.000017682 5 1 -0.000823169 0.000276878 0.000027029 6 6 0.000509138 -0.001212136 0.001128764 7 1 0.000059655 -0.000045319 0.000300601 8 1 0.000172787 -0.000259701 0.000072781 9 6 0.002004496 0.000449620 -0.000253990 10 6 0.006946216 0.000690130 -0.000174513 11 1 0.000095410 0.000195368 -0.000016900 12 1 0.000667009 -0.000094999 -0.000017626 13 1 0.000823190 0.000276913 -0.000027039 14 6 -0.000509227 -0.001211992 -0.001128599 15 1 -0.000059666 -0.000045309 -0.000300559 16 1 -0.000172801 -0.000259648 -0.000072774 ------------------------------------------------------------------- Cartesian Forces: Max 0.006946462 RMS 0.001547849 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 = 5.96947 # 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 -1.474309 -0.015800 -0.286745 2 6 0 -1.500085 -1.179984 0.327041 3 1 0 -1.933283 0.089327 -1.254493 4 1 0 -1.039151 -1.324339 1.284766 5 1 0 -1.978241 -2.039542 -0.103958 6 6 0 -0.744695 1.193321 0.241341 7 1 0 -1.222708 2.103823 -0.103583 8 1 0 -0.760342 1.200325 1.325153 9 6 0 1.474298 -0.015816 0.286753 10 6 0 1.500091 -1.179995 -0.327043 11 1 0 1.933242 0.089303 1.254515 12 1 0 1.039184 -1.324339 -1.284782 13 1 0 1.978233 -2.039557 0.103962 14 6 0 0.744700 1.193309 -0.241345 15 1 0 1.222724 2.103808 0.103570 16 1 0 0.760347 1.200301 -1.325158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316329 0.000000 3 H 1.076217 2.073658 0.000000 4 H 2.090761 1.072630 3.040683 0.000000 5 H 2.093536 1.073887 2.420296 1.822625 0.000000 6 C 1.507709 2.492095 2.206595 2.741177 3.477394 7 H 2.142347 3.323517 2.426459 3.703173 4.211686 8 H 2.141711 2.685018 3.043794 2.540333 3.744647 9 C 3.003861 3.194349 3.741404 3.004278 4.020963 10 C 3.194375 3.070648 3.776162 3.011065 3.589900 11 H 3.741382 3.776114 4.609245 3.291568 4.655870 12 H 3.004330 3.011096 3.291645 3.304853 3.318239 13 H 4.020982 3.589892 4.655911 3.318198 3.961933 14 C 2.527451 3.315817 3.068687 3.442338 4.229020 15 H 3.452401 4.271642 3.982820 4.273580 5.239904 16 H 2.747889 3.674925 2.914602 4.052616 4.414496 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 2.527450 3.452400 2.747888 0.000000 10 C 3.315834 4.271654 3.674946 1.316329 0.000000 11 H 3.068669 3.982806 2.914576 1.076218 2.073659 12 H 3.442367 4.273602 4.052652 2.090761 1.072630 13 H 4.229032 5.239913 4.414514 2.093536 1.073887 14 C 1.565658 2.172259 2.172353 1.507708 2.492094 15 H 2.172258 2.454191 2.498219 2.142347 3.323510 16 H 2.172353 2.498220 3.055592 2.141710 2.685007 11 12 13 14 15 11 H 0.000000 12 H 3.040684 0.000000 13 H 2.420298 1.822625 0.000000 14 C 2.206595 2.741174 3.477394 0.000000 15 H 2.426467 3.703161 4.211682 1.084657 0.000000 16 H 3.043799 2.540313 3.744638 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): 4.7155392 3.2132571 2.1706211 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7498030254 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) = -231.685155067 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. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.84D-15 1.72D-08. Inverted reduced A of dimension 314 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 -0.001708302 0.000402550 0.000268078 2 6 -0.006059386 0.000668341 0.000079121 3 1 -0.000053112 0.000171301 0.000012589 4 1 -0.000612185 -0.000076793 0.000014902 5 1 -0.000697134 0.000247950 0.000000037 6 6 0.000472683 -0.001115348 0.001130991 7 1 0.000057274 -0.000049557 0.000296564 8 1 0.000169089 -0.000248542 0.000063241 9 6 0.001708555 0.000402659 -0.000268317 10 6 0.006059169 0.000668233 -0.000079016 11 1 0.000053211 0.000171328 -0.000012640 12 1 0.000612102 -0.000076830 -0.000014863 13 1 0.000697143 0.000247976 -0.000000046 14 6 -0.000472726 -0.001115222 -0.001130872 15 1 -0.000057281 -0.000049545 -0.000296532 16 1 -0.000169097 -0.000248500 -0.000063238 ------------------------------------------------------------------- Cartesian Forces: Max 0.006059386 RMS 0.001357318 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 = 6.28377 # 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 -1.481758 -0.013420 -0.285730 2 6 0 -1.527318 -1.177200 0.327565 3 1 0 -1.935819 0.098753 -1.255076 4 1 0 -1.071612 -1.328598 1.286927 5 1 0 -2.016688 -2.029259 -0.105614 6 6 0 -0.742390 1.188106 0.246663 7 1 0 -1.220444 2.102718 -0.087507 8 1 0 -0.750757 1.186577 1.330629 9 6 0 1.481748 -0.013435 0.285736 10 6 0 1.527323 -1.177210 -0.327567 11 1 0 1.935783 0.098730 1.255096 12 1 0 1.071641 -1.328600 -1.286941 13 1 0 2.016681 -2.029273 0.105618 14 6 0 0.742395 1.188094 -0.246667 15 1 0 1.220460 2.102704 0.087496 16 1 0 0.750762 1.186555 -1.330633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316279 0.000000 3 H 1.076283 2.073567 0.000000 4 H 2.090733 1.072830 3.040718 0.000000 5 H 2.093370 1.073840 2.419966 1.822983 0.000000 6 C 1.507903 2.493456 2.205943 2.743052 3.478414 7 H 2.141406 3.320289 2.427109 3.699344 4.208036 8 H 2.141722 2.682652 3.045260 2.535934 3.742589 9 C 3.018103 3.226542 3.750528 3.041658 4.056569 10 C 3.226566 3.124104 3.805484 3.063326 3.651747 11 H 3.750508 3.805440 4.614138 3.329070 4.690618 12 H 3.041705 3.063354 3.329139 3.349378 3.379975 13 H 4.056587 3.651741 4.690655 3.379939 4.038896 14 C 2.528244 3.328055 3.062089 3.460675 4.240730 15 H 3.452428 4.285520 3.972457 4.297215 5.252574 16 H 2.741516 3.677853 2.899438 4.061854 4.415983 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 2.528244 3.452428 2.741516 0.000000 10 C 3.328070 4.285531 3.677873 1.316279 0.000000 11 H 3.062073 3.972445 2.899416 1.076284 2.073568 12 H 3.460702 4.297236 4.061886 2.090732 1.072830 13 H 4.240742 5.252583 4.416000 2.093370 1.073840 14 C 1.564596 2.171314 2.171950 1.507902 2.493456 15 H 2.171314 2.447169 2.504069 2.141405 3.320283 16 H 2.171950 2.504070 3.055630 2.141721 2.682643 11 12 13 14 15 11 H 0.000000 12 H 3.040718 0.000000 13 H 2.419967 1.822983 0.000000 14 C 2.205942 2.743050 3.478414 0.000000 15 H 2.427115 3.699334 4.208032 1.084768 0.000000 16 H 3.045264 2.535918 3.742582 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): 4.7386947 3.1541647 2.1494912 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3013139298 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) = -231.686060664 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. 23 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= 9.57D-15 1.65D-08. Inverted reduced A of dimension 314 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 -0.001440479 0.000348387 0.000274718 2 6 -0.005278616 0.000645654 0.000016270 3 1 -0.000019085 0.000147523 0.000011455 4 1 -0.000559507 -0.000059727 0.000010408 5 1 -0.000590613 0.000222506 -0.000017869 6 6 0.000438335 -0.001016073 0.001100358 7 1 0.000055874 -0.000054435 0.000285975 8 1 0.000161378 -0.000233938 0.000050586 9 6 0.001440682 0.000348494 -0.000274894 10 6 0.005278424 0.000645584 -0.000016190 11 1 0.000019162 0.000147546 -0.000011489 12 1 0.000559438 -0.000059753 -0.000010382 13 1 0.000590614 0.000222524 0.000017862 14 6 -0.000438347 -0.001015964 -0.001100272 15 1 -0.000055880 -0.000054423 -0.000285950 16 1 -0.000161382 -0.000233905 -0.000050586 ------------------------------------------------------------------- Cartesian Forces: Max 0.005278616 RMS 0.001188416 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 = 6.59807 # 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 -1.488869 -0.010995 -0.284575 2 6 0 -1.554360 -1.174205 0.327889 3 1 0 -1.936849 0.108087 -1.256001 4 1 0 -1.105172 -1.332549 1.289409 5 1 0 -2.053952 -2.018752 -0.108219 6 6 0 -0.739954 1.182682 0.252451 7 1 0 -1.218144 2.101470 -0.070208 8 1 0 -0.740416 1.171977 1.336444 9 6 0 1.488860 -0.011010 0.284581 10 6 0 1.554364 -1.174215 -0.327890 11 1 0 1.936818 0.108065 1.256017 12 1 0 1.105197 -1.332552 -1.289421 13 1 0 2.053945 -2.018767 0.108223 14 6 0 0.739958 1.182671 -0.252454 15 1 0 1.218160 2.101456 0.070198 16 1 0 0.740420 1.171958 -1.336448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316229 0.000000 3 H 1.076352 2.073470 0.000000 4 H 2.090731 1.073016 3.040761 0.000000 5 H 2.093206 1.073798 2.419620 1.823300 0.000000 6 C 1.508024 2.494767 2.205162 2.745005 3.479347 7 H 2.140503 3.316861 2.428212 3.695105 4.204313 8 H 2.141801 2.680347 3.046980 2.531385 3.740747 9 C 3.031634 3.258233 3.758066 3.079796 4.091067 10 C 3.258255 3.177138 3.833309 3.116705 3.712336 11 H 3.758049 3.833270 4.616875 3.366034 4.723424 12 H 3.079838 3.116730 3.366096 3.396482 3.441849 13 H 4.091084 3.712331 4.723458 3.441818 4.113595 14 C 2.528545 3.339993 3.054036 3.479681 4.251570 15 H 3.452002 4.299211 3.960606 4.321658 5.264471 16 H 2.734144 3.679743 2.882025 4.071104 4.415619 6 7 8 9 10 6 C 0.000000 7 H 1.084871 0.000000 8 H 1.084047 1.752384 0.000000 9 C 2.528545 3.452001 2.734144 0.000000 10 C 3.340008 4.299222 3.679761 1.316229 0.000000 11 H 3.054022 3.960596 2.882005 1.076352 2.073470 12 H 3.479705 4.321678 4.071133 2.090730 1.073016 13 H 4.251581 5.264480 4.415634 2.093206 1.073798 14 C 1.563671 2.170615 2.171686 1.508023 2.494767 15 H 2.170615 2.440346 2.510643 2.140502 3.316855 16 H 2.171686 2.510643 3.055688 2.141800 2.680340 11 12 13 14 15 11 H 0.000000 12 H 3.040761 0.000000 13 H 2.419621 1.823300 0.000000 14 C 2.205161 2.745004 3.479347 0.000000 15 H 2.428218 3.695096 4.204309 1.084871 0.000000 16 H 3.046984 2.531372 3.740741 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): 4.7630849 3.0972931 2.1291262 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8755845807 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) = -231.686855212 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. 23 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= 9.35D-15 1.58D-08. Inverted reduced A of dimension 314 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 -0.001207666 0.000288631 0.000273673 2 6 -0.004590234 0.000622849 -0.000018837 3 1 0.000006492 0.000124153 0.000012799 4 1 -0.000508543 -0.000043536 0.000004797 5 1 -0.000500431 0.000200163 -0.000027724 6 6 0.000401883 -0.000917169 0.001037975 7 1 0.000055098 -0.000059197 0.000268743 8 1 0.000149643 -0.000215994 0.000036022 9 6 0.001207831 0.000288734 -0.000273802 10 6 0.004590067 0.000622803 0.000018897 11 1 -0.000006431 0.000124173 -0.000012821 12 1 0.000508486 -0.000043555 -0.000004781 13 1 0.000500428 0.000200175 0.000027719 14 6 -0.000401877 -0.000917075 -0.001037913 15 1 -0.000055101 -0.000059185 -0.000268724 16 1 -0.000149645 -0.000215969 -0.000036024 ------------------------------------------------------------------- Cartesian Forces: Max 0.004590234 RMS 0.001038250 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 = 6.91238 # 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 -1.495645 -0.008579 -0.283302 2 6 0 -1.581245 -1.170979 0.328107 3 1 0 -1.936515 0.117184 -1.257213 4 1 0 -1.139716 -1.336087 1.292224 5 1 0 -2.090219 -2.008021 -0.111518 6 6 0 -0.737409 1.177074 0.258564 7 1 0 -1.215775 2.100028 -0.052042 8 1 0 -0.729545 1.156728 1.342433 9 6 0 1.495636 -0.008594 0.283307 10 6 0 1.581248 -1.170990 -0.328108 11 1 0 1.936487 0.117163 1.257227 12 1 0 1.139738 -1.336090 -1.292235 13 1 0 2.090212 -2.008035 0.111521 14 6 0 0.737414 1.177063 -0.258567 15 1 0 1.215790 2.100014 0.052033 16 1 0 0.729550 1.156711 -1.342436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316177 0.000000 3 H 1.076423 2.073359 0.000000 4 H 2.090752 1.073187 3.040808 0.000000 5 H 2.093034 1.073761 2.419243 1.823579 0.000000 6 C 1.508082 2.496046 2.204269 2.747049 3.480212 7 H 2.139634 3.313241 2.429727 3.690490 4.200506 8 H 2.141930 2.678147 3.048867 2.526834 3.739123 9 C 3.044471 3.289429 3.764131 3.118531 4.124554 10 C 3.289449 3.229858 3.859700 3.171180 3.771896 11 H 3.764116 3.859665 4.617636 3.402380 4.754390 12 H 3.118569 3.171201 3.402435 3.446062 3.504027 13 H 4.124570 3.771892 4.754421 3.503999 4.186376 14 C 2.528421 3.351667 3.044756 3.499214 4.261677 15 H 3.451158 4.312658 3.947502 4.346639 5.275641 16 H 2.726014 3.680846 2.862828 4.080395 4.413817 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 2.528421 3.451158 2.726015 0.000000 10 C 3.351680 4.312668 3.680862 1.316177 0.000000 11 H 3.044744 3.947493 2.862811 1.076423 2.073359 12 H 3.499236 4.346657 4.080421 2.090752 1.073187 13 H 4.261687 5.275650 4.413830 2.093035 1.073761 14 C 1.562860 2.170130 2.171540 1.508082 2.496046 15 H 2.170130 2.433792 2.517787 2.139633 3.313236 16 H 2.171540 2.517787 3.055728 2.141929 2.678141 11 12 13 14 15 11 H 0.000000 12 H 3.040808 0.000000 13 H 2.419243 1.823580 0.000000 14 C 2.204269 2.747049 3.480212 0.000000 15 H 2.429732 3.690482 4.200502 1.084967 0.000000 16 H 3.048870 2.526822 3.739118 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): 4.7887429 3.0424303 2.1094435 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4706028108 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) = -231.687550174 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. 23 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= 9.17D-15 1.51D-08. Inverted reduced A of dimension 314 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 -0.001011085 0.000224878 0.000265180 2 6 -0.003981168 0.000600091 -0.000030910 3 1 0.000024033 0.000101335 0.000015711 4 1 -0.000458888 -0.000028139 -0.000001151 5 1 -0.000423836 0.000180356 -0.000030811 6 6 0.000361181 -0.000820447 0.000947428 7 1 0.000054350 -0.000063027 0.000245368 8 1 0.000134303 -0.000195141 0.000021062 9 6 0.001011219 0.000224974 -0.000265276 10 6 0.003981024 0.000600058 0.000030956 11 1 -0.000023984 0.000101353 -0.000015724 12 1 0.000458839 -0.000028153 0.000001160 13 1 0.000423831 0.000180364 0.000030807 14 6 -0.000361165 -0.000820365 -0.000947382 15 1 -0.000054352 -0.000063016 -0.000245354 16 1 -0.000134303 -0.000195121 -0.000021065 ------------------------------------------------------------------- Cartesian Forces: Max 0.003981168 RMS 0.000904016 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 = 7.22670 # 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 -1.502123 -0.006236 -0.281943 2 6 0 -1.608031 -1.167494 0.328336 3 1 0 -1.935015 0.125874 -1.258667 4 1 0 -1.175142 -1.339077 1.295409 5 1 0 -2.125705 -1.997060 -0.115201 6 6 0 -0.734800 1.171301 0.264833 7 1 0 -1.213304 2.098345 -0.033445 8 1 0 -0.718428 1.141069 1.348411 9 6 0 1.502116 -0.006250 0.281947 10 6 0 1.608033 -1.167504 -0.328337 11 1 0 1.934990 0.125854 1.258679 12 1 0 1.175160 -1.339081 -1.295418 13 1 0 2.125698 -1.997074 0.115204 14 6 0 0.734805 1.171292 -0.264836 15 1 0 1.213319 2.098332 0.033436 16 1 0 0.718433 1.141053 -1.348414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316121 0.000000 3 H 1.076493 2.073233 0.000000 4 H 2.090794 1.073342 3.040853 0.000000 5 H 2.092853 1.073727 2.418827 1.823823 0.000000 6 C 1.508092 2.497304 2.203290 2.749179 3.481027 7 H 2.138791 3.309440 2.431600 3.685536 4.196606 8 H 2.142088 2.676080 3.050829 2.522403 3.737705 9 C 3.056702 3.320189 3.768928 3.157727 4.157178 10 C 3.320206 3.282421 3.884782 3.226771 3.830716 11 H 3.768914 3.884751 4.616706 3.438065 4.783676 12 H 3.157761 3.226790 3.438115 3.498043 3.566729 13 H 4.157192 3.830713 4.783703 3.566705 4.257641 14 C 2.527986 3.363131 3.034557 3.519121 4.271224 15 H 3.449970 4.325806 3.933462 4.371853 5.286152 16 H 2.717444 3.681482 2.842434 4.089800 4.411086 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 2.527986 3.449970 2.717444 0.000000 10 C 3.363143 4.325815 3.681496 1.316121 0.000000 11 H 3.034546 3.933454 2.842419 1.076493 2.073233 12 H 3.519141 4.371869 4.089823 2.090794 1.073343 13 H 4.271234 5.286159 4.411099 2.092854 1.073727 14 C 1.562143 2.169815 2.171490 1.508092 2.497304 15 H 2.169815 2.427544 2.525303 2.138791 3.309436 16 H 2.171490 2.525304 3.055722 2.142087 2.676076 11 12 13 14 15 11 H 0.000000 12 H 3.040853 0.000000 13 H 2.418827 1.823823 0.000000 14 C 2.203290 2.749179 3.481028 0.000000 15 H 2.431604 3.685528 4.196602 1.085055 0.000000 16 H 3.050832 2.522394 3.737701 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): 4.8157418 2.9892782 2.0903183 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0832366497 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) = -231.688155000 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. 23 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= 9.04D-15 1.53D-08. Inverted reduced A of dimension 314 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 -0.000847653 0.000158616 0.000249859 2 6 -0.003439530 0.000577441 -0.000024623 3 1 0.000034710 0.000079187 0.000019170 4 1 -0.000410526 -0.000013484 -0.000006623 5 1 -0.000358332 0.000162417 -0.000028658 6 6 0.000315744 -0.000727009 0.000834732 7 1 0.000052984 -0.000065160 0.000216943 8 1 0.000116193 -0.000172091 0.000007250 9 6 0.000847763 0.000158705 -0.000249931 10 6 0.003439409 0.000577413 0.000024658 11 1 -0.000034670 0.000079203 -0.000019177 12 1 0.000410485 -0.000013496 0.000006627 13 1 0.000358327 0.000162422 0.000028655 14 6 -0.000315725 -0.000726940 -0.000834697 15 1 -0.000052986 -0.000065150 -0.000216931 16 1 -0.000116193 -0.000172075 -0.000007253 ------------------------------------------------------------------- Cartesian Forces: Max 0.003439530 RMS 0.000783278 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 = 7.54102 # 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 -1.508360 -0.004037 -0.280541 2 6 0 -1.634791 -1.163712 0.328715 3 1 0 -1.932542 0.133955 -1.260345 4 1 0 -1.211380 -1.341345 1.299041 5 1 0 -2.160624 -1.985872 -0.118922 6 6 0 -0.732184 1.165384 0.271070 7 1 0 -1.210709 2.096380 -0.014905 8 1 0 -0.707387 1.125263 1.354195 9 6 0 1.508353 -0.004050 0.280545 10 6 0 1.634792 -1.163723 -0.328715 11 1 0 1.932521 0.133936 1.260356 12 1 0 1.211396 -1.341350 -1.299049 13 1 0 2.160617 -1.985885 0.118925 14 6 0 0.732189 1.165375 -0.271073 15 1 0 1.210724 2.096367 0.014897 16 1 0 0.707392 1.125249 -1.354198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316064 0.000000 3 H 1.076563 2.073091 0.000000 4 H 2.090854 1.073482 3.040895 0.000000 5 H 2.092663 1.073697 2.418374 1.824033 0.000000 6 C 1.508068 2.498542 2.202258 2.751371 3.481802 7 H 2.137968 3.305468 2.433778 3.680272 4.192605 8 H 2.142251 2.674153 3.052788 2.518175 3.736460 9 C 3.068448 3.350596 3.772684 3.197286 4.189103 10 C 3.350611 3.335025 3.908680 3.283571 3.889104 11 H 3.772673 3.908652 4.614395 3.473049 4.811427 12 H 3.197316 3.283588 3.473092 3.552452 3.630238 13 H 4.189115 3.889101 4.811452 3.630216 4.327782 14 C 2.527385 3.374461 3.023786 3.539261 4.280406 15 H 3.448535 4.338612 3.918855 4.396985 5.296090 16 H 2.708797 3.682032 2.821476 4.099445 4.408003 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 2.527385 3.448535 2.708797 0.000000 10 C 3.374472 4.338620 3.682044 1.316064 0.000000 11 H 3.023776 3.918848 2.821463 1.076563 2.073091 12 H 3.539279 4.396999 4.099465 2.090854 1.073482 13 H 4.280414 5.296096 4.408014 2.092663 1.073697 14 C 1.561509 2.169619 2.171517 1.508068 2.498542 15 H 2.169619 2.421616 2.532965 2.137968 3.305463 16 H 2.171517 2.532965 3.055650 2.142251 2.674149 11 12 13 14 15 11 H 0.000000 12 H 3.040895 0.000000 13 H 2.418374 1.824033 0.000000 14 C 2.202257 2.751371 3.481802 0.000000 15 H 2.433781 3.680265 4.192601 1.085136 0.000000 16 H 3.052790 2.518168 3.736457 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): 4.8441796 2.9375049 2.0716079 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7097583693 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) = -231.688677687 A.U. after 9 cycles Convg = 0.5294D-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. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-15 1.55D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000711407 0.000091179 0.000228767 2 6 -0.002955064 0.000555088 -0.000004667 3 1 0.000040234 0.000057782 0.000022356 4 1 -0.000363826 0.000000495 -0.000011057 5 1 -0.000301802 0.000145669 -0.000022925 6 6 0.000266584 -0.000637469 0.000707669 7 1 0.000050431 -0.000065036 0.000185053 8 1 0.000096458 -0.000147779 -0.000004094 9 6 0.000711496 0.000091260 -0.000228821 10 6 0.002954964 0.000555062 0.000004693 11 1 -0.000040202 0.000057797 -0.000022358 12 1 0.000363791 0.000000484 0.000011057 13 1 0.000301797 0.000145672 0.000022923 14 6 -0.000266566 -0.000637411 -0.000707641 15 1 -0.000050432 -0.000065027 -0.000185044 16 1 -0.000096457 -0.000147766 0.000004090 ------------------------------------------------------------------- Cartesian Forces: Max 0.002955064 RMS 0.000674172 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 = 7.85535 # 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 -1.514395 -0.002068 -0.279156 2 6 0 -1.661604 -1.159587 0.329407 3 1 0 -1.929224 0.141174 -1.262280 4 1 0 -1.248421 -1.342663 1.303263 5 1 0 -2.195154 -1.974474 -0.122310 6 6 0 -0.729632 1.159346 0.277079 7 1 0 -1.207995 2.094098 0.003058 8 1 0 -0.696767 1.109595 1.359611 9 6 0 1.514389 -0.002082 0.279159 10 6 0 1.661604 -1.159598 -0.329407 11 1 0 1.929205 0.141156 1.262289 12 1 0 1.248433 -1.342668 -1.303270 13 1 0 2.195147 -1.974488 0.122313 14 6 0 0.729637 1.159337 -0.277081 15 1 0 1.208009 2.094087 -0.003064 16 1 0 0.696772 1.109582 -1.359614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316005 0.000000 3 H 1.076630 2.072937 0.000000 4 H 2.090930 1.073607 3.040934 0.000000 5 H 2.092467 1.073669 2.417896 1.824212 0.000000 6 C 1.508023 2.499752 2.201208 2.753587 3.482542 7 H 2.137157 3.301323 2.436219 3.674710 4.188494 8 H 2.142399 2.672344 3.054685 2.514173 3.735337 9 C 3.079814 3.380722 3.775583 3.237139 4.220453 10 C 3.380736 3.387883 3.931451 3.341762 3.947341 11 H 3.775573 3.931427 4.610957 3.507236 4.837701 12 H 3.237165 3.341777 3.507275 3.609473 3.694881 13 H 4.220464 3.947339 4.837723 3.694862 4.397111 14 C 2.526766 3.385746 3.012775 3.559523 4.289421 15 H 3.446967 4.351047 3.904065 4.421740 5.305557 16 H 2.700447 3.682914 2.800561 4.109524 4.405174 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 2.526766 3.446967 2.700447 0.000000 10 C 3.385755 4.351054 3.682925 1.316005 0.000000 11 H 3.012767 3.904058 2.800549 1.076631 2.072937 12 H 3.559539 4.421753 4.109542 2.090930 1.073607 13 H 4.289429 5.305563 4.405184 2.092467 1.073669 14 C 1.560948 2.169487 2.171604 1.508023 2.499752 15 H 2.169487 2.416012 2.540528 2.137157 3.301320 16 H 2.171604 2.540528 3.055509 2.142398 2.672341 11 12 13 14 15 11 H 0.000000 12 H 3.040933 0.000000 13 H 2.417896 1.824212 0.000000 14 C 2.201208 2.753588 3.482542 0.000000 15 H 2.436222 3.674704 4.188491 1.085210 0.000000 16 H 3.054687 2.514167 3.735334 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): 4.8741567 2.8868065 2.0531817 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3465278192 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) = -231.689125384 A.U. after 9 cycles Convg = 0.6697D-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. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.89D-15 1.57D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000595310 0.000023649 0.000203458 2 6 -0.002519567 0.000533542 0.000024231 3 1 0.000042591 0.000037123 0.000024916 4 1 -0.000319486 0.000013898 -0.000014340 5 1 -0.000252580 0.000129493 -0.000015287 6 6 0.000215768 -0.000552163 0.000574883 7 1 0.000046319 -0.000062379 0.000151575 8 1 0.000076396 -0.000123221 -0.000012061 9 6 0.000595381 0.000023722 -0.000203498 10 6 0.002519486 0.000533515 -0.000024212 11 1 -0.000042564 0.000037136 -0.000024914 12 1 0.000319456 0.000013888 0.000014337 13 1 0.000252575 0.000129495 0.000015285 14 6 -0.000215752 -0.000552115 -0.000574861 15 1 -0.000046320 -0.000062371 -0.000151568 16 1 -0.000076395 -0.000123212 0.000012058 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519567 RMS 0.000575499 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 = 8.16966 # 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 -1.520232 -0.000437 -0.277859 2 6 0 -1.688535 -1.155065 0.330604 3 1 0 -1.925052 0.147202 -1.264569 4 1 0 -1.286329 -1.342731 1.308299 5 1 0 -2.229394 -1.962915 -0.124980 6 6 0 -0.727221 1.153219 0.282660 7 1 0 -1.205199 2.091477 0.019905 8 1 0 -0.686920 1.094366 1.364502 9 6 0 1.520227 -0.000449 0.277861 10 6 0 1.688535 -1.155076 -0.330604 11 1 0 1.925036 0.147184 1.264577 12 1 0 1.286339 -1.342737 -1.308304 13 1 0 2.229386 -1.962929 0.124983 14 6 0 0.727226 1.153211 -0.282662 15 1 0 1.205213 2.091466 -0.019911 16 1 0 0.686925 1.094354 -1.364505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315948 0.000000 3 H 1.076696 2.072780 0.000000 4 H 2.091019 1.073721 3.040973 0.000000 5 H 2.092272 1.073642 2.417412 1.824360 0.000000 6 C 1.507968 2.500919 2.200179 2.755776 3.483243 7 H 2.136355 3.296996 2.438908 3.668832 4.184264 8 H 2.142511 2.670603 3.056487 2.510357 3.734267 9 C 3.090828 3.410583 3.777677 3.277237 4.251260 10 C 3.410595 3.441191 3.953002 3.401622 4.005628 11 H 3.777668 3.952981 4.606491 3.540427 4.862374 12 H 3.277259 3.401634 3.540460 3.669500 3.761018 13 H 4.251270 4.005626 4.862393 3.761002 4.465782 14 C 2.526261 3.397077 3.001795 3.579845 4.298454 15 H 3.445381 4.363096 3.889460 4.445856 5.314657 16 H 2.692751 3.684574 2.780199 4.120315 4.403207 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 2.526261 3.445381 2.692751 0.000000 10 C 3.397085 4.363102 3.684583 1.315948 0.000000 11 H 3.001788 3.889455 2.780189 1.076696 2.072780 12 H 3.579858 4.445867 4.120330 2.091019 1.073721 13 H 4.298460 5.314662 4.403215 2.092272 1.073642 14 C 1.560450 2.169368 2.171733 1.507968 2.500919 15 H 2.169368 2.410742 2.547740 2.136355 3.296993 16 H 2.171733 2.547740 3.055312 2.142510 2.670600 11 12 13 14 15 11 H 0.000000 12 H 3.040973 0.000000 13 H 2.417412 1.824360 0.000000 14 C 2.200179 2.755777 3.483243 0.000000 15 H 2.438911 3.668827 4.184261 1.085280 0.000000 16 H 3.056488 2.510352 3.734265 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): 4.9057454 2.8369684 2.0349516 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9907094630 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) = -231.689504943 A.U. after 9 cycles Convg = 0.7972D-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. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-15 1.59D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000493026 -0.000043311 0.000176039 2 6 -0.002127154 0.000513701 0.000057436 3 1 0.000043686 0.000017146 0.000027146 4 1 -0.000278433 0.000026918 -0.000017069 5 1 -0.000209503 0.000113440 -0.000007276 6 6 0.000165997 -0.000471379 0.000444714 7 1 0.000040532 -0.000057185 0.000118389 8 1 0.000057280 -0.000099377 -0.000016237 9 6 0.000493082 -0.000043245 -0.000176068 10 6 0.002127090 0.000513673 -0.000057424 11 1 -0.000043663 0.000017158 -0.000027142 12 1 0.000278408 0.000026908 0.000017062 13 1 0.000209499 0.000113441 0.000007274 14 6 -0.000165983 -0.000471341 -0.000444695 15 1 -0.000040533 -0.000057178 -0.000118383 16 1 -0.000057279 -0.000099370 0.000016234 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127154 RMS 0.000486737 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 = 8.48396 # 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 -1.525807 0.000727 -0.276732 2 6 0 -1.715618 -1.150081 0.332521 3 1 0 -1.919832 0.151606 -1.267384 4 1 0 -1.325251 -1.341166 1.314460 5 1 0 -2.263325 -1.951280 -0.126548 6 6 0 -0.725033 1.147056 0.287618 7 1 0 -1.202403 2.088503 0.035082 8 1 0 -0.678202 1.079909 1.368730 9 6 0 1.525803 0.000715 0.276734 10 6 0 1.715616 -1.150092 -0.332521 11 1 0 1.919819 0.151590 1.267390 12 1 0 1.325258 -1.341173 -1.314464 13 1 0 2.263317 -1.951294 0.126551 14 6 0 0.725039 1.147048 -0.287620 15 1 0 1.202417 2.088493 -0.035087 16 1 0 0.678207 1.079898 -1.368732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315894 0.000000 3 H 1.076760 2.072629 0.000000 4 H 2.091122 1.073826 3.041022 0.000000 5 H 2.092085 1.073615 2.416946 1.824480 0.000000 6 C 1.507912 2.502021 2.199203 2.757882 3.483900 7 H 2.135563 3.292459 2.441862 3.662586 4.179896 8 H 2.142571 2.668860 3.058183 2.506636 3.733172 9 C 3.101395 3.440095 3.778818 3.317534 4.281403 10 C 3.440105 3.495089 3.973017 3.463514 4.064025 11 H 3.778811 3.972999 4.600869 3.572257 4.885061 12 H 3.317553 3.463525 3.572284 3.733155 3.829009 13 H 4.281411 4.064023 4.885077 3.828995 4.533712 14 C 2.525961 3.408546 2.991017 3.600217 4.307657 15 H 3.443888 4.374748 3.875374 4.469110 5.323485 16 H 2.686029 3.687474 2.760761 4.132181 4.402690 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 2.525961 3.443888 2.686029 0.000000 10 C 3.408552 4.374753 3.687482 1.315894 0.000000 11 H 2.991011 3.875369 2.760753 1.076760 2.072629 12 H 3.600229 4.469119 4.132193 2.091122 1.073826 13 H 4.307662 5.323490 4.402696 2.092085 1.073615 14 C 1.560003 2.169218 2.171886 1.507912 2.502021 15 H 2.169218 2.405843 2.554343 2.135562 3.292456 16 H 2.171886 2.554344 3.055084 2.142571 2.668858 11 12 13 14 15 11 H 0.000000 12 H 3.041022 0.000000 13 H 2.416946 1.824480 0.000000 14 C 2.199203 2.757883 3.483900 0.000000 15 H 2.441865 3.662581 4.179894 1.085348 0.000000 16 H 3.058184 2.506632 3.733171 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): 4.9389529 2.7879187 2.0168990 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6409167377 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) = -231.689823335 A.U. after 9 cycles Convg = 0.9687D-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. 23 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= 8.89D-15 1.60D-08. Inverted reduced A of dimension 314 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 -0.000400524 -0.000109441 0.000148924 2 6 -0.001774259 0.000496957 0.000090600 3 1 0.000045061 -0.000002327 0.000030204 4 1 -0.000241658 0.000039851 -0.000020665 5 1 -0.000171973 0.000097188 -0.000000152 6 6 0.000119951 -0.000395524 0.000324200 7 1 0.000033238 -0.000049700 0.000087144 8 1 0.000040168 -0.000077041 -0.000016716 9 6 0.000400567 -0.000109381 -0.000148945 10 6 0.001774210 0.000496928 -0.000090592 11 1 -0.000045042 -0.000002316 -0.000030197 12 1 0.000241637 0.000039841 0.000020656 13 1 0.000171969 0.000097188 0.000000150 14 6 -0.000119939 -0.000395493 -0.000324185 15 1 -0.000033238 -0.000049695 -0.000087139 16 1 -0.000040168 -0.000077035 0.000016714 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774259 RMS 0.000407990 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 = 8.79821 # 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 -1.530974 0.001260 -0.275867 2 6 0 -1.742826 -1.144569 0.335398 3 1 0 -1.913164 0.153842 -1.270955 4 1 0 -1.365393 -1.337495 1.322133 5 1 0 -2.296776 -1.939712 -0.126635 6 6 0 -0.723155 1.140939 0.291758 7 1 0 -1.199734 2.085176 0.048005 8 1 0 -0.670970 1.066610 1.372169 9 6 0 1.530970 0.001249 0.275869 10 6 0 1.742823 -1.144580 -0.335397 11 1 0 1.913153 0.153827 1.270960 12 1 0 1.365397 -1.337502 -1.322136 13 1 0 2.296767 -1.939726 0.126638 14 6 0 0.723161 1.140932 -0.291760 15 1 0 1.199748 2.085166 -0.048009 16 1 0 0.670975 1.066600 -1.372171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315846 0.000000 3 H 1.076824 2.072500 0.000000 4 H 2.091240 1.073928 3.041092 0.000000 5 H 2.091912 1.073587 2.416525 1.824574 0.000000 6 C 1.507858 2.503034 2.198307 2.759851 3.484501 7 H 2.134787 3.287673 2.445136 3.655888 4.175371 8 H 2.142568 2.667036 3.059787 2.502888 3.731974 9 C 3.111255 3.469031 3.778625 3.357949 4.310566 10 C 3.469040 3.549607 3.990916 3.527836 4.122400 11 H 3.778619 3.990901 4.593695 3.602156 4.905067 12 H 3.357965 3.527845 3.602179 3.801233 3.899153 13 H 4.310573 4.122398 4.905081 3.899142 4.600521 14 C 2.525911 3.420223 2.980500 3.620677 4.317135 15 H 3.442589 4.385992 3.862101 4.491307 5.332120 16 H 2.680561 3.692085 2.742471 4.145569 4.404182 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 2.525911 3.442589 2.680561 0.000000 10 C 3.420229 4.385996 3.692091 1.315846 0.000000 11 H 2.980495 3.862098 2.742464 1.076824 2.072500 12 H 3.620687 4.491315 4.145579 2.091240 1.073928 13 H 4.317139 5.332123 4.404187 2.091912 1.073587 14 C 1.559590 2.169000 2.172046 1.507858 2.503034 15 H 2.169000 2.401402 2.560068 2.134787 3.287671 16 H 2.172046 2.560068 3.054868 2.142568 2.667034 11 12 13 14 15 11 H 0.000000 12 H 3.041092 0.000000 13 H 2.416525 1.824574 0.000000 14 C 2.198306 2.759851 3.484501 0.000000 15 H 2.445138 3.655885 4.175369 1.085416 0.000000 16 H 3.059788 2.502885 3.731973 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): 4.9736752 2.7397723 1.9990944 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2976778104 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) = -231.690087931 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. 23 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= 8.93D-15 1.60D-08. Inverted reduced A of dimension 314 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 -0.000316946 -0.000174751 0.000124503 2 6 -0.001459383 0.000485024 0.000120007 3 1 0.000047740 -0.000021552 0.000036206 4 1 -0.000210108 0.000053121 -0.000027537 5 1 -0.000139857 0.000080631 0.000005279 6 6 0.000079858 -0.000325268 0.000218360 7 1 0.000024889 -0.000040415 0.000059099 8 1 0.000025769 -0.000056818 -0.000014105 9 6 0.000316977 -0.000174697 -0.000124517 10 6 0.001459347 0.000484994 -0.000120002 11 1 -0.000047724 -0.000021542 -0.000036196 12 1 0.000210090 0.000053111 0.000027525 13 1 0.000139854 0.000080631 -0.000005281 14 6 -0.000079848 -0.000325244 -0.000218348 15 1 -0.000024890 -0.000040410 -0.000059096 16 1 -0.000025768 -0.000056814 0.000014103 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459383 RMS 0.000339940 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 = 9.11241 # 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 -1.535505 0.000974 -0.275352 2 6 0 -1.770043 -1.138471 0.339468 3 1 0 -1.904490 0.153261 -1.275530 4 1 0 -1.406944 -1.331184 1.331719 5 1 0 -2.329403 -1.928415 -0.124891 6 6 0 -0.721670 1.134986 0.294885 7 1 0 -1.197363 2.081512 0.058062 8 1 0 -0.665573 1.054921 1.374709 9 6 0 1.535502 0.000963 0.275353 10 6 0 1.770040 -1.138482 -0.339467 11 1 0 1.904481 0.153247 1.275533 12 1 0 1.406946 -1.331192 -1.331721 13 1 0 2.329394 -1.928429 0.124894 14 6 0 0.721675 1.134979 -0.294887 15 1 0 1.197377 2.081502 -0.058066 16 1 0 0.665578 1.054913 -1.374711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315806 0.000000 3 H 1.076892 2.072405 0.000000 4 H 2.091375 1.074031 3.041196 0.000000 5 H 2.091759 1.073557 2.416174 1.824645 0.000000 6 C 1.507806 2.503933 2.197510 2.761633 3.485031 7 H 2.134044 3.282596 2.448805 3.648646 4.170672 8 H 2.142496 2.665061 3.061319 2.498996 3.730607 9 C 3.119994 3.497006 3.776503 3.398310 4.338224 10 C 3.497012 3.604600 4.005868 3.594888 4.180367 11 H 3.776498 4.005856 4.584341 3.629356 4.921411 12 H 3.398323 3.594895 3.629375 3.874518 3.971576 13 H 4.338230 4.180366 4.921422 3.971568 4.665489 14 C 2.526106 3.432148 2.970215 3.641267 4.326935 15 H 3.441577 4.396799 3.849923 4.512252 5.340607 16 H 2.676592 3.698863 2.725447 4.160957 4.408198 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 2.526106 3.441577 2.676592 0.000000 10 C 3.432153 4.396802 3.698868 1.315806 0.000000 11 H 2.970211 3.849920 2.725442 1.076892 2.072405 12 H 3.641275 4.512258 4.160965 2.091375 1.074031 13 H 4.326938 5.340610 4.408202 2.091759 1.073557 14 C 1.559191 2.168688 2.172192 1.507806 2.503933 15 H 2.168688 2.397554 2.564624 2.134043 3.282594 16 H 2.172192 2.564624 3.054713 2.142496 2.665060 11 12 13 14 15 11 H 0.000000 12 H 3.041196 0.000000 13 H 2.416174 1.824645 0.000000 14 C 2.197510 2.761634 3.485031 0.000000 15 H 2.448807 3.648643 4.170670 1.085487 0.000000 16 H 3.061319 2.498993 3.730606 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): 5.0096507 2.6928589 1.9817050 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9636452356 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) = -231.690306632 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. 23 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= 8.97D-15 1.59D-08. Inverted reduced A of dimension 314 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 -0.000244389 -0.000238846 0.000104615 2 6 -0.001182641 0.000479331 0.000142991 3 1 0.000052287 -0.000040760 0.000048123 4 1 -0.000184614 0.000067187 -0.000040892 5 1 -0.000113197 0.000063958 0.000008823 6 6 0.000047111 -0.000261521 0.000130100 7 1 0.000016286 -0.000030196 0.000035139 8 1 0.000014361 -0.000039175 -0.000009600 9 6 0.000244409 -0.000238797 -0.000104624 10 6 0.001182616 0.000479301 -0.000142989 11 1 -0.000052274 -0.000040749 -0.000048110 12 1 0.000184599 0.000067177 0.000040877 13 1 0.000113195 0.000063958 -0.000008824 14 6 -0.000047104 -0.000261503 -0.000130091 15 1 -0.000016287 -0.000030193 -0.000035136 16 1 -0.000014361 -0.000039172 0.000009599 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182641 RMS 0.000283743 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 = 9.42653 # 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 -1.539130 -0.000322 -0.275253 2 6 0 -1.797036 -1.131758 0.344910 3 1 0 -1.893220 0.149206 -1.281294 4 1 0 -1.449957 -1.321729 1.343521 5 1 0 -2.360704 -1.917648 -0.121045 6 6 0 -0.720652 1.129348 0.296827 7 1 0 -1.195482 2.077551 0.064666 8 1 0 -0.662319 1.045336 1.376259 9 6 0 1.539127 -0.000332 0.275254 10 6 0 1.797032 -1.131769 -0.344910 11 1 0 1.893213 0.149193 1.281297 12 1 0 1.449957 -1.321737 -1.343522 13 1 0 2.360695 -1.917662 0.121048 14 6 0 0.720658 1.129342 -0.296828 15 1 0 1.195495 2.077542 -0.064669 16 1 0 0.662325 1.045328 -1.376260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315776 0.000000 3 H 1.076967 2.072356 0.000000 4 H 2.091530 1.074139 3.041346 0.000000 5 H 2.091628 1.073527 2.415907 1.824701 0.000000 6 C 1.507758 2.504698 2.196829 2.763192 3.485480 7 H 2.133352 3.277204 2.452949 3.640787 4.165795 8 H 2.142356 2.662893 3.062801 2.494883 3.729036 9 C 3.127095 3.523487 3.771765 3.438300 4.363696 10 C 3.523492 3.659669 4.016923 3.664672 4.237274 11 H 3.771761 4.016913 4.572083 3.652981 4.932972 12 H 3.438310 3.664677 3.652996 3.953441 4.046072 13 H 4.363700 4.237273 4.932980 4.046065 4.727602 14 C 2.526509 3.444297 2.960101 3.661976 4.337032 15 H 3.440935 4.407108 3.839116 4.531717 5.348951 16 H 2.674323 3.708178 2.709771 4.178744 4.415144 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 2.526509 3.440935 2.674323 0.000000 10 C 3.444301 4.407110 3.708182 1.315776 0.000000 11 H 2.960098 3.839114 2.709767 1.076967 2.072356 12 H 3.661981 4.531721 4.178750 2.091530 1.074139 13 H 4.337035 5.348953 4.415148 2.091628 1.073527 14 C 1.558783 2.168265 2.172304 1.507758 2.504698 15 H 2.168265 2.394472 2.567722 2.133352 3.277202 16 H 2.172304 2.567722 3.054676 2.142356 2.662892 11 12 13 14 15 11 H 0.000000 12 H 3.041346 0.000000 13 H 2.415907 1.824701 0.000000 14 C 2.196829 2.763192 3.485481 0.000000 15 H 2.452950 3.640784 4.165794 1.085565 0.000000 16 H 3.062802 2.494882 3.729035 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): 5.0464360 2.6477136 1.9649812 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6433881894 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) = -231.690487774 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. 23 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= 9.00D-15 1.57D-08. Inverted reduced A of dimension 314 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 -0.000186321 -0.000300038 0.000090025 2 6 -0.000945148 0.000479967 0.000158343 3 1 0.000058828 -0.000059826 0.000069052 4 1 -0.000165658 0.000082174 -0.000063941 5 1 -0.000091847 0.000047855 0.000011048 6 6 0.000022144 -0.000205165 0.000060532 7 1 0.000008593 -0.000020493 0.000015893 8 1 0.000005776 -0.000024489 -0.000005132 9 6 0.000186334 -0.000299994 -0.000090029 10 6 0.000945133 0.000479937 -0.000158344 11 1 -0.000058817 -0.000059817 -0.000069037 12 1 0.000165646 0.000082164 0.000063924 13 1 0.000091845 0.000047855 -0.000011049 14 6 -0.000022138 -0.000205151 -0.000060526 15 1 -0.000008593 -0.000020491 -0.000015891 16 1 -0.000005775 -0.000024487 0.000005131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945148 RMS 0.000240670 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 = 9.74057 # 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 -1.541607 -0.002764 -0.275585 2 6 0 -1.823471 -1.124453 0.351770 3 1 0 -1.878951 0.141203 -1.288257 4 1 0 -1.494235 -1.308813 1.357572 5 1 0 -2.390123 -1.907674 -0.114994 6 6 0 -0.720149 1.124180 0.297478 7 1 0 -1.194253 2.073355 0.067403 8 1 0 -0.661388 1.038275 1.376776 9 6 0 1.541605 -0.002774 0.275586 10 6 0 1.823466 -1.124464 -0.351769 11 1 0 1.878947 0.141191 1.288259 12 1 0 1.494232 -1.308822 -1.357572 13 1 0 2.390113 -1.907689 0.114997 14 6 0 0.720155 1.124175 -0.297480 15 1 0 1.194266 2.073346 -0.067406 16 1 0 0.661394 1.038268 -1.376777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315753 0.000000 3 H 1.077048 2.072354 0.000000 4 H 2.091700 1.074255 3.041540 0.000000 5 H 2.091519 1.073499 2.415728 1.824747 0.000000 6 C 1.507713 2.505318 2.196275 2.764501 3.485842 7 H 2.132737 3.271506 2.457607 3.632297 4.160765 8 H 2.142159 2.660539 3.064245 2.490547 3.727267 9 C 3.132090 3.547916 3.763846 3.477464 4.386307 10 C 3.547919 3.714178 4.023285 3.736706 4.292297 11 H 3.763843 4.023278 4.556339 3.672284 4.938818 12 H 3.477471 3.736709 3.672294 4.037690 4.121995 13 H 4.386310 4.292297 4.938825 4.121990 4.785766 14 C 2.527061 3.456571 2.950123 3.682682 4.347326 15 H 3.440723 4.416827 3.829924 4.549462 5.357111 16 H 2.673871 3.720187 2.695536 4.199070 4.425204 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 2.527061 3.440723 2.673871 0.000000 10 C 3.456574 4.416829 3.720189 1.315753 0.000000 11 H 2.950120 3.829922 2.695533 1.077048 2.072354 12 H 3.682686 4.549465 4.199074 2.091700 1.074255 13 H 4.347328 5.357112 4.425206 2.091519 1.073499 14 C 1.558348 2.167727 2.172365 1.507713 2.505319 15 H 2.167727 2.392321 2.569141 2.132736 3.271505 16 H 2.172365 2.569141 3.054800 2.142159 2.660538 11 12 13 14 15 11 H 0.000000 12 H 3.041540 0.000000 13 H 2.415728 1.824747 0.000000 14 C 2.196275 2.764501 3.485842 0.000000 15 H 2.457608 3.632295 4.160764 1.085653 0.000000 16 H 3.064245 2.490546 3.727267 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): 5.0834741 2.6049698 1.9491997 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3423888476 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) = -231.690639706 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. 23 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= 9.00D-15 1.53D-08. Inverted reduced A of dimension 314 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 -0.000145048 -0.000354396 0.000080282 2 6 -0.000748118 0.000484452 0.000166408 3 1 0.000066886 -0.000077843 0.000100197 4 1 -0.000152894 0.000097321 -0.000097720 5 1 -0.000075076 0.000033553 0.000013070 6 6 0.000004349 -0.000156778 0.000009359 7 1 0.000003186 -0.000013286 0.000001754 8 1 -0.000000527 -0.000013034 -0.000003077 9 6 0.000145054 -0.000354359 -0.000080284 10 6 0.000748110 0.000484425 -0.000166410 11 1 -0.000066877 -0.000077834 -0.000100181 12 1 0.000152884 0.000097312 0.000097702 13 1 0.000075075 0.000033553 -0.000013071 14 6 -0.000004344 -0.000156768 -0.000009355 15 1 -0.000003186 -0.000013285 -0.000001753 16 1 0.000000528 -0.000013033 0.000003077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748118 RMS 0.000211154 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 = 10.05457 # 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 -1.542822 -0.006377 -0.276286 2 6 0 -1.849020 -1.116635 0.359901 3 1 0 -1.861653 0.129168 -1.296181 4 1 0 -1.539342 -1.292460 1.373538 5 1 0 -2.417251 -1.898667 -0.106882 6 6 0 -0.720148 1.119588 0.296862 7 1 0 -1.193750 2.068994 0.066239 8 1 0 -0.662726 1.033917 1.376300 9 6 0 1.542821 -0.006387 0.276286 10 6 0 1.849015 -1.116646 -0.359900 11 1 0 1.861650 0.129157 1.296182 12 1 0 1.539338 -1.292470 -1.373538 13 1 0 2.417240 -1.898681 0.106884 14 6 0 0.720155 1.119583 -0.296864 15 1 0 1.193763 2.068986 -0.066242 16 1 0 0.662731 1.033911 -1.376302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315737 0.000000 3 H 1.077131 2.072388 0.000000 4 H 2.091875 1.074372 3.041761 0.000000 5 H 2.091431 1.073474 2.415623 1.824789 0.000000 6 C 1.507676 2.505797 2.195848 2.765553 3.486119 7 H 2.132214 3.265555 2.462764 3.623236 4.155629 8 H 2.141920 2.658052 3.065641 2.486060 3.725351 9 C 3.134729 3.569906 3.752528 3.515348 4.405645 10 C 3.569908 3.767436 4.024640 3.810076 4.344720 11 H 3.752526 4.024635 4.536885 3.686967 4.938587 12 H 3.515353 3.810079 3.686974 4.126100 4.198391 13 H 4.405647 4.344720 4.938592 4.198388 4.839215 14 C 2.527701 3.468814 2.940287 3.703177 4.357664 15 H 3.440951 4.425868 3.822461 4.565320 5.365010 16 H 2.675201 3.734721 2.682815 4.221700 4.438212 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 2.527701 3.440951 2.675201 0.000000 10 C 3.468815 4.425869 3.734723 1.315737 0.000000 11 H 2.940285 3.822460 2.682812 1.077131 2.072388 12 H 3.703180 4.565322 4.221703 2.091875 1.074372 13 H 4.357665 5.365012 4.438214 2.091431 1.073474 14 C 1.557878 2.167085 2.172366 1.507676 2.505797 15 H 2.167085 2.391186 2.568822 2.132214 3.265554 16 H 2.172366 2.568822 3.055103 2.141920 2.658051 11 12 13 14 15 11 H 0.000000 12 H 3.041761 0.000000 13 H 2.415623 1.824789 0.000000 14 C 2.195848 2.765553 3.486119 0.000000 15 H 2.462764 3.623235 4.155629 1.085752 0.000000 16 H 3.065641 2.486060 3.725350 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): 5.1202947 2.5651298 1.9345601 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0651625970 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) = -231.690770034 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. 23 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= 8.96D-15 1.47D-08. Inverted reduced A of dimension 314 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 -0.000119727 -0.000396951 0.000074219 2 6 -0.000591393 0.000488411 0.000168530 3 1 0.000075102 -0.000093097 0.000138855 4 1 -0.000144702 0.000110825 -0.000139099 5 1 -0.000061769 0.000022382 0.000015882 6 6 -0.000007678 -0.000116610 -0.000025161 7 1 0.000000959 -0.000010148 -0.000007357 8 1 -0.000005209 -0.000004818 -0.000005061 9 6 0.000119728 -0.000396921 -0.000074219 10 6 0.000591391 0.000488388 -0.000168532 11 1 -0.000075096 -0.000093090 -0.000138839 12 1 0.000144694 0.000110817 0.000139081 13 1 0.000061768 0.000022382 -0.000015882 14 6 0.000007681 -0.000116604 0.000025164 15 1 -0.000000960 -0.000010148 0.000007358 16 1 0.000005209 -0.000004817 0.000005061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591393 RMS 0.000193576 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 = 10.36859 # 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 -1.542832 -0.011055 -0.277223 2 6 0 -1.873502 -1.108406 0.368999 3 1 0 -1.841674 0.113457 -1.304633 4 1 0 -1.584794 -1.273036 1.390792 5 1 0 -2.442006 -1.890635 -0.097072 6 6 0 -0.720582 1.115579 0.295142 7 1 0 -1.193927 2.064520 0.061582 8 1 0 -0.666025 1.032104 1.374961 9 6 0 1.542831 -0.011065 0.277224 10 6 0 1.873496 -1.108418 -0.368998 11 1 0 1.841672 0.113446 1.304634 12 1 0 1.584789 -1.273046 -1.390791 13 1 0 2.441995 -1.890649 0.097075 14 6 0 0.720588 1.115574 -0.295143 15 1 0 1.193939 2.064512 -0.061584 16 1 0 0.666031 1.032097 -1.374963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315723 0.000000 3 H 1.077209 2.072440 0.000000 4 H 2.092040 1.074484 3.041984 0.000000 5 H 2.091360 1.073453 2.415571 1.824824 0.000000 6 C 1.507648 2.506150 2.195535 2.766368 3.486324 7 H 2.131791 3.259415 2.468352 3.613703 4.150436 8 H 2.141655 2.655512 3.066967 2.481543 3.723358 9 C 3.135080 3.589417 3.738001 3.551710 4.421742 10 C 3.589419 3.818983 4.021303 3.883778 4.394242 11 H 3.737999 4.021300 4.513902 3.697353 4.932648 12 H 3.551713 3.883780 3.697359 4.217044 4.274365 13 H 4.421744 4.394242 4.932651 4.274363 4.887858 14 C 2.528376 3.480873 2.930613 3.723254 4.367897 15 H 3.441569 4.434186 3.816639 4.579299 5.372573 16 H 2.678110 3.751318 2.671597 4.246086 4.453679 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 2.528376 3.441569 2.678110 0.000000 10 C 3.480874 4.434187 3.751319 1.315723 0.000000 11 H 2.930612 3.816638 2.671596 1.077209 2.072440 12 H 3.723256 4.579300 4.246088 2.092040 1.074484 13 H 4.367898 5.372574 4.453680 2.091360 1.073453 14 C 1.557373 2.166361 2.172306 1.507648 2.506150 15 H 2.166361 2.391040 2.566904 2.131791 3.259414 16 H 2.172306 2.566904 3.055561 2.141655 2.655511 11 12 13 14 15 11 H 0.000000 12 H 3.041984 0.000000 13 H 2.415571 1.824824 0.000000 14 C 2.195535 2.766368 3.486324 0.000000 15 H 2.468353 3.613702 4.150436 1.085861 0.000000 16 H 3.066967 2.481542 3.723357 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): 5.1567461 2.5283358 1.9210939 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8133985422 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) = -231.690884894 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. 23 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= 8.88D-15 1.39D-08. Inverted reduced A of dimension 314 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 -0.000106710 -0.000424858 0.000070872 2 6 -0.000471875 0.000488371 0.000166074 3 1 0.000081600 -0.000103960 0.000179086 4 1 -0.000138608 0.000120727 -0.000181694 5 1 -0.000051015 0.000014933 0.000019613 6 6 -0.000015536 -0.000084704 -0.000046143 7 1 0.000001627 -0.000011046 -0.000012218 8 1 -0.000008728 0.000000533 -0.000010681 9 6 0.000106708 -0.000424835 -0.000070871 10 6 0.000471876 0.000488352 -0.000166076 11 1 -0.000081595 -0.000103954 -0.000179072 12 1 0.000138602 0.000120720 0.000181679 13 1 0.000051015 0.000014933 -0.000019613 14 6 0.000015538 -0.000084700 0.000046145 15 1 -0.000001627 -0.000011046 0.000012218 16 1 0.000008728 0.000000534 0.000010681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488371 RMS 0.000184300 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 = 10.68270 # 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 -1.541826 -0.016616 -0.278239 2 6 0 -1.896938 -1.099854 0.378711 3 1 0 -1.819574 0.094696 -1.313123 4 1 0 -1.630241 -1.251083 1.408627 5 1 0 -2.464642 -1.883435 -0.086023 6 6 0 -0.721344 1.112072 0.292567 7 1 0 -1.194648 2.059949 0.054130 8 1 0 -0.670833 1.032414 1.372936 9 6 0 1.541825 -0.016625 0.278239 10 6 0 1.896932 -1.099866 -0.378710 11 1 0 1.819573 0.094686 1.313123 12 1 0 1.630235 -1.251094 -1.408627 13 1 0 2.464631 -1.883449 0.086025 14 6 0 0.721350 1.112067 -0.292568 15 1 0 1.194661 2.059942 -0.054132 16 1 0 0.670839 1.032408 -1.372937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315710 0.000000 3 H 1.077274 2.072495 0.000000 4 H 2.092187 1.074582 3.042186 0.000000 5 H 2.091304 1.073436 2.415551 1.824849 0.000000 6 C 1.507629 2.506404 2.195314 2.766982 3.486471 7 H 2.131460 3.253140 2.474294 3.603795 4.145215 8 H 2.141372 2.652995 3.068198 2.477115 3.721356 9 C 3.133460 3.606739 3.720730 3.586595 4.435025 10 C 3.606741 3.868738 4.014041 3.957068 4.441056 11 H 3.720729 4.014038 4.487824 3.704245 4.921897 12 H 3.586597 3.957069 3.704248 4.309016 4.349385 13 H 4.435026 4.441055 4.921899 4.349384 4.932275 14 C 2.529050 3.492656 2.921108 3.742796 4.377926 15 H 3.442481 4.441806 3.812199 4.591581 5.379752 16 H 2.682294 3.769389 2.661774 4.271581 4.470966 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 2.529050 3.442481 2.682294 0.000000 10 C 3.492656 4.441807 3.769390 1.315710 0.000000 11 H 2.921108 3.812198 2.661773 1.077274 2.072495 12 H 3.742798 4.591582 4.271583 2.092187 1.074582 13 H 4.377927 5.379753 4.470967 2.091304 1.073436 14 C 1.556839 2.165579 2.172194 1.507629 2.506404 15 H 2.165578 2.391761 2.563670 2.131460 3.253139 16 H 2.172194 2.563670 3.056126 2.141371 2.652995 11 12 13 14 15 11 H 0.000000 12 H 3.042186 0.000000 13 H 2.415551 1.824849 0.000000 14 C 2.195314 2.766982 3.486471 0.000000 15 H 2.474295 3.603795 4.145214 1.085974 0.000000 16 H 3.068198 2.477115 3.721356 1.084479 1.751988 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1930575 2.4943409 1.9086630 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5855792290 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) = -231.690988651 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. 23 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= 8.75D-15 1.31D-08. Inverted reduced A of dimension 314 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 -0.000101727 -0.000439306 0.000069821 2 6 -0.000383254 0.000483804 0.000159977 3 1 0.000085001 -0.000109911 0.000215359 4 1 -0.000132483 0.000126129 -0.000219764 5 1 -0.000042389 0.000010717 0.000023610 6 6 -0.000020481 -0.000060670 -0.000057364 7 1 0.000003966 -0.000014443 -0.000014085 8 1 -0.000011263 0.000003678 -0.000017940 9 6 0.000101724 -0.000439290 -0.000069820 10 6 0.000383256 0.000483790 -0.000159979 11 1 -0.000084997 -0.000109907 -0.000215348 12 1 0.000132479 0.000126124 0.000219752 13 1 0.000042388 0.000010717 -0.000023610 14 6 0.000020483 -0.000060667 0.000057364 15 1 -0.000003966 -0.000014443 0.000014085 16 1 0.000011263 0.000003679 0.000017940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483804 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 = 10.99690 # 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 -1.540039 -0.022866 -0.279186 2 6 0 -1.919491 -1.091032 0.388725 3 1 0 -1.795925 0.073548 -1.321228 4 1 0 -1.675518 -1.227137 1.426441 5 1 0 -2.485595 -1.876846 -0.074152 6 6 0 -0.722327 1.108942 0.289391 7 1 0 -1.195758 2.055273 0.044628 8 1 0 -0.676692 1.034345 1.370403 9 6 0 1.540038 -0.022875 0.279186 10 6 0 1.919485 -1.091044 -0.388723 11 1 0 1.795924 0.073538 1.321228 12 1 0 1.675511 -1.227148 -1.426440 13 1 0 2.485585 -1.876861 0.074154 14 6 0 0.722333 1.108938 -0.289392 15 1 0 1.195770 2.055265 -0.044630 16 1 0 0.676698 1.034340 -1.370405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315700 0.000000 3 H 1.077323 2.072548 0.000000 4 H 2.092316 1.074664 3.042361 0.000000 5 H 2.091258 1.073421 2.415549 1.824863 0.000000 6 C 1.507621 2.506583 2.195165 2.767440 3.486576 7 H 2.131208 3.246756 2.480524 3.593576 4.139970 8 H 2.141076 2.650561 3.069315 2.472872 3.719396 9 C 3.130280 3.622334 3.701253 3.620254 4.446097 10 C 3.622334 3.916907 4.003762 4.029564 4.485663 11 H 3.701252 4.003761 4.459143 3.708603 4.907392 12 H 3.620255 4.029565 3.708605 4.400945 4.423302 13 H 4.446098 4.485663 4.907393 4.423301 4.973392 14 C 2.529705 3.504132 2.911760 3.761783 4.387714 15 H 3.443587 4.448802 3.808825 4.602446 5.386541 16 H 2.687446 3.788395 2.653188 4.297620 4.489474 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 2.529705 3.443587 2.687446 0.000000 10 C 3.504133 4.448802 3.788396 1.315700 0.000000 11 H 2.911759 3.808824 2.653187 1.077323 2.072547 12 H 3.761784 4.602446 4.297621 2.092316 1.074664 13 H 4.387715 5.386541 4.489474 2.091258 1.073421 14 C 1.556288 2.164761 2.172040 1.507621 2.506583 15 H 2.164761 2.393192 2.559436 2.131208 3.246756 16 H 2.172040 2.559436 3.056746 2.141076 2.650561 11 12 13 14 15 11 H 0.000000 12 H 3.042361 0.000000 13 H 2.415549 1.824863 0.000000 14 C 2.195165 2.767440 3.486576 0.000000 15 H 2.480524 3.593576 4.139969 1.086088 0.000000 16 H 3.069315 2.472872 3.719396 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): 5.2297027 2.4626760 1.8970379 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3781825534 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) = -231.691084112 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= 8.62D-15 1.30D-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 -0.000101566 -0.000444004 0.000070844 2 6 -0.000317564 0.000476185 0.000150910 3 1 0.000084988 -0.000111566 0.000245123 4 1 -0.000125243 0.000127383 -0.000250795 5 1 -0.000035664 0.000008697 0.000027141 6 6 -0.000023362 -0.000043420 -0.000062229 7 1 0.000006737 -0.000018588 -0.000014163 8 1 -0.000012899 0.000005312 -0.000024887 9 6 0.000101562 -0.000443993 -0.000070843 10 6 0.000317568 0.000476175 -0.000150912 11 1 -0.000084986 -0.000111563 -0.000245114 12 1 0.000125241 0.000127379 0.000250786 13 1 0.000035664 0.000008697 -0.000027141 14 6 0.000023363 -0.000043418 0.000062230 15 1 -0.000006738 -0.000018588 0.000014163 16 1 0.000012899 0.000005312 0.000024888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476185 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 = 11.31115 # 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 -1.537688 -0.029644 -0.279951 2 6 0 -1.941369 -1.081966 0.398811 3 1 0 -1.771201 0.050567 -1.328635 4 1 0 -1.720584 -1.201622 1.443791 5 1 0 -2.505317 -1.870649 -0.061780 6 6 0 -0.723444 1.106064 0.285824 7 1 0 -1.197116 2.050469 0.033706 8 1 0 -0.683226 1.037444 1.367510 9 6 0 1.537688 -0.029653 0.279951 10 6 0 1.941362 -1.081978 -0.398809 11 1 0 1.771200 0.050557 1.328635 12 1 0 1.720577 -1.201634 -1.443790 13 1 0 2.505306 -1.870664 0.061782 14 6 0 0.723451 1.106060 -0.285825 15 1 0 1.197128 2.050461 -0.033709 16 1 0 0.683232 1.037438 -1.367511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315696 0.000000 3 H 1.077358 2.072596 0.000000 4 H 2.092431 1.074731 3.042513 0.000000 5 H 2.091221 1.073407 2.415558 1.824869 0.000000 6 C 1.507623 2.506707 2.195073 2.767777 3.486649 7 H 2.131018 3.240271 2.486997 3.583079 4.134691 8 H 2.140773 2.648245 3.070312 2.468876 3.717511 9 C 3.125928 3.636664 3.680044 3.652994 4.455550 10 C 3.636664 3.963811 3.991285 4.101139 4.528636 11 H 3.680044 3.991284 4.428283 3.711303 4.890080 12 H 3.652995 4.101139 3.711304 4.492183 4.496189 13 H 4.455551 4.528636 4.890081 4.496188 5.012146 14 C 2.530337 3.515316 2.902551 3.780248 4.397264 15 H 3.444806 4.455259 3.806230 4.612168 5.392957 16 H 2.693313 3.807925 2.645688 4.323788 4.508741 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 2.530337 3.444806 2.693313 0.000000 10 C 3.515316 4.455259 3.807926 1.315696 0.000000 11 H 2.902551 3.806230 2.645688 1.077358 2.072596 12 H 3.780248 4.612168 4.323788 2.092431 1.074731 13 H 4.397264 5.392958 4.508742 2.091221 1.073407 14 C 1.555728 2.163928 2.171857 1.507623 2.506707 15 H 2.163928 2.395192 2.554476 2.131018 3.240271 16 H 2.171857 2.554476 3.057376 2.140773 2.648245 11 12 13 14 15 11 H 0.000000 12 H 3.042513 0.000000 13 H 2.415558 1.824869 0.000000 14 C 2.195073 2.767777 3.486649 0.000000 15 H 2.486997 3.583078 4.134691 1.086198 0.000000 16 H 3.070312 2.468876 3.717511 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): 5.2672164 2.4328437 1.8859828 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1872299854 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) = -231.691172931 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= 8.37D-15 1.34D-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 -0.000104331 -0.000442586 0.000073586 2 6 -0.000267163 0.000467026 0.000139417 3 1 0.000082003 -0.000109964 0.000268445 4 1 -0.000116636 0.000125403 -0.000275006 5 1 -0.000030531 0.000007923 0.000029834 6 6 -0.000024766 -0.000031381 -0.000063180 7 1 0.000009234 -0.000022402 -0.000013275 8 1 -0.000013759 0.000005979 -0.000030544 9 6 0.000104327 -0.000442578 -0.000073585 10 6 0.000267167 0.000467018 -0.000139418 11 1 -0.000082002 -0.000109962 -0.000268438 12 1 0.000116635 0.000125401 0.000275000 13 1 0.000030530 0.000007923 -0.000029834 14 6 0.000024767 -0.000031380 0.000063180 15 1 -0.000009235 -0.000022402 0.000013275 16 1 0.000013759 0.000005979 0.000030544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467026 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 = 11.62544 # 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 -1.534946 -0.036831 -0.280454 2 6 0 -1.962756 -1.072665 0.408814 3 1 0 -1.745757 0.026166 -1.335129 4 1 0 -1.765448 -1.174845 1.460382 5 1 0 -2.524184 -1.864665 -0.049124 6 6 0 -0.724634 1.103336 0.282022 7 1 0 -1.198619 2.045513 0.021836 8 1 0 -0.690159 1.041361 1.364366 9 6 0 1.534946 -0.036840 0.280454 10 6 0 1.962750 -1.072677 -0.408813 11 1 0 1.745757 0.026157 1.335129 12 1 0 1.765442 -1.174857 -1.460381 13 1 0 2.524173 -1.864680 0.049126 14 6 0 0.724640 1.103331 -0.282023 15 1 0 1.198631 2.045506 -0.021838 16 1 0 0.690165 1.041355 -1.364367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315699 0.000000 3 H 1.077381 2.072644 0.000000 4 H 2.092539 1.074787 3.042647 0.000000 5 H 2.091191 1.073393 2.415574 1.824867 0.000000 6 C 1.507636 2.506791 2.195032 2.768020 3.486698 7 H 2.130881 3.233680 2.493687 3.572313 4.129364 8 H 2.140466 2.646070 3.071185 2.465164 3.715721 9 C 3.120714 3.650113 3.657471 3.685090 4.463866 10 C 3.650114 4.009752 3.977253 4.171785 4.570470 11 H 3.657471 3.977253 4.395561 3.713039 4.870704 12 H 3.685090 4.171786 3.713040 4.582362 4.568191 13 H 4.463866 4.570470 4.870705 4.568191 5.049313 14 C 2.530949 3.526232 2.893472 3.798237 4.406597 15 H 3.446078 4.461258 3.804194 4.620974 5.399031 16 H 2.699717 3.827694 2.639163 4.349803 4.528449 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 2.530949 3.446078 2.699717 0.000000 10 C 3.526232 4.461258 3.827694 1.315699 0.000000 11 H 2.893472 3.804194 2.639163 1.077381 2.072644 12 H 3.798237 4.620975 4.349803 2.092539 1.074787 13 H 4.406597 5.399031 4.528449 2.091191 1.073393 14 C 1.555166 2.163091 2.171657 1.507636 2.506791 15 H 2.163091 2.397649 2.548999 2.130881 3.233680 16 H 2.171657 2.548999 3.057985 2.140466 2.646070 11 12 13 14 15 11 H 0.000000 12 H 3.042647 0.000000 13 H 2.415574 1.824867 0.000000 14 C 2.195032 2.768020 3.486698 0.000000 15 H 2.493687 3.572313 4.129364 1.086305 0.000000 16 H 3.071185 2.465164 3.715721 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): 5.3060805 2.4044266 1.8753016 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0092392705 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) = -231.691255959 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= 8.13D-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 -0.000109059 -0.000437384 0.000077555 2 6 -0.000225806 0.000456975 0.000125874 3 1 0.000076696 -0.000106012 0.000286525 4 1 -0.000106749 0.000121056 -0.000293759 5 1 -0.000026572 0.000007772 0.000031633 6 6 -0.000025107 -0.000022957 -0.000061675 7 1 0.000011230 -0.000025485 -0.000011864 8 1 -0.000013999 0.000006035 -0.000034739 9 6 0.000109055 -0.000437379 -0.000077554 10 6 0.000225810 0.000456969 -0.000125875 11 1 -0.000076696 -0.000106011 -0.000286521 12 1 0.000106749 0.000121054 0.000293754 13 1 0.000026572 0.000007772 -0.000031633 14 6 0.000025107 -0.000022956 0.000061675 15 1 -0.000011230 -0.000025485 0.000011864 16 1 0.000013999 0.000006035 0.000034739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456975 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 = 11.93974 # 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 -1.531941 -0.044344 -0.280643 2 6 0 -1.983798 -1.063130 0.418634 3 1 0 -1.719854 0.000637 -1.340568 4 1 0 -1.810130 -1.147017 1.476022 5 1 0 -2.542482 -1.858760 -0.036329 6 6 0 -0.725853 1.100679 0.278092 7 1 0 -1.200197 2.040387 0.009347 8 1 0 -0.697302 1.045842 1.361047 9 6 0 1.531941 -0.044352 0.280643 10 6 0 1.983792 -1.063143 -0.418633 11 1 0 1.719854 0.000628 1.340568 12 1 0 1.810123 -1.147029 -1.476021 13 1 0 2.542471 -1.858775 0.036331 14 6 0 0.725859 1.100674 -0.278094 15 1 0 1.200209 2.040379 -0.009349 16 1 0 0.697308 1.045836 -1.361048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315709 0.000000 3 H 1.077393 2.072694 0.000000 4 H 2.092642 1.074833 3.042768 0.000000 5 H 2.091169 1.073380 2.415598 1.824862 0.000000 6 C 1.507660 2.506840 2.195038 2.768181 3.486729 7 H 2.130786 3.226975 2.500579 3.561277 4.123974 8 H 2.140157 2.644046 3.071936 2.461754 3.714036 9 C 3.114870 3.662973 3.633803 3.716750 4.471405 10 C 3.662973 4.054971 3.962144 4.241532 4.611542 11 H 3.633803 3.962144 4.361203 3.714327 4.849812 12 H 3.716751 4.241532 3.714327 4.671273 4.639445 13 H 4.471405 4.611542 4.849812 4.639444 5.085472 14 C 2.531548 3.536908 2.884519 3.815793 4.415739 15 H 3.447364 4.466861 3.802560 4.629034 5.404790 16 H 2.706533 3.847511 2.633540 4.375479 4.548384 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 2.531548 3.447364 2.706533 0.000000 10 C 3.536908 4.466861 3.847511 1.315709 0.000000 11 H 2.884519 3.802560 2.633540 1.077393 2.072694 12 H 3.815793 4.629035 4.375479 2.092642 1.074833 13 H 4.415739 5.404790 4.548384 2.091169 1.073380 14 C 1.554609 2.162261 2.171445 1.507660 2.506840 15 H 2.162261 2.400479 2.543155 2.130786 3.226975 16 H 2.171445 2.543155 3.058551 2.140157 2.644046 11 12 13 14 15 11 H 0.000000 12 H 3.042768 0.000000 13 H 2.415598 1.824862 0.000000 14 C 2.195038 2.768181 3.486729 0.000000 15 H 2.500579 3.561277 4.123974 1.086406 0.000000 16 H 3.071936 2.461754 3.714036 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): 5.3466898 2.3771114 1.8648470 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8414939354 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) = -231.691333456 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= 7.84D-15 1.43D-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 -0.000115328 -0.000429460 0.000082221 2 6 -0.000188801 0.000445897 0.000110438 3 1 0.000069608 -0.000100300 0.000300635 4 1 -0.000095695 0.000114917 -0.000308461 5 1 -0.000023374 0.000007889 0.000032618 6 6 -0.000024652 -0.000016829 -0.000058450 7 1 0.000012738 -0.000027795 -0.000010118 8 1 -0.000013752 0.000005682 -0.000037660 9 6 0.000115325 -0.000429457 -0.000082220 10 6 0.000188804 0.000445893 -0.000110439 11 1 -0.000069608 -0.000100299 -0.000300632 12 1 0.000095695 0.000114916 0.000308458 13 1 0.000023374 0.000007889 -0.000032618 14 6 0.000024653 -0.000016829 0.000058450 15 1 -0.000012739 -0.000027795 0.000010118 16 1 0.000013752 0.000005682 0.000037660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445897 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 = 12.25404 # 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 -1.528770 -0.052120 -0.280482 2 6 0 -2.004600 -1.053364 0.428204 3 1 0 -1.693688 -0.025807 -1.344856 4 1 0 -1.854637 -1.118287 1.490582 5 1 0 -2.560422 -1.852836 -0.023487 6 6 0 -0.727073 1.098036 0.274111 7 1 0 -1.201799 2.035075 -0.003524 8 1 0 -0.704522 1.050706 1.357609 9 6 0 1.528770 -0.052129 0.280482 10 6 0 2.004594 -1.053376 -0.428203 11 1 0 1.693688 -0.025816 1.344856 12 1 0 1.854631 -1.118300 -1.490581 13 1 0 2.560411 -1.852851 0.023489 14 6 0 0.727079 1.098032 -0.274112 15 1 0 1.201812 2.035067 0.003522 16 1 0 0.704528 1.050700 -1.357611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315727 0.000000 3 H 1.077397 2.072747 0.000000 4 H 2.092742 1.074873 3.042881 0.000000 5 H 2.091155 1.073368 2.415632 1.824855 0.000000 6 C 1.507697 2.506859 2.195091 2.768266 3.486744 7 H 2.130727 3.220144 2.507660 3.549964 4.118507 8 H 2.139849 2.642179 3.072564 2.458654 3.712458 9 C 3.108574 3.675459 3.609245 3.748130 4.478441 10 C 3.675459 4.099643 3.946320 4.310407 4.652129 11 H 3.609245 3.946320 4.325375 3.715554 4.827817 12 H 3.748130 4.310408 3.715554 4.758781 4.710053 13 H 4.478441 4.652128 4.827817 4.710052 5.121048 14 C 2.532143 3.547368 2.875695 3.832946 4.424714 15 H 3.448635 4.472118 3.801216 4.636472 5.410261 16 H 2.713676 3.867246 2.628777 4.400685 4.568403 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 2.532143 3.448635 2.713676 0.000000 10 C 3.547368 4.472118 3.867246 1.315727 0.000000 11 H 2.875695 3.801216 2.628777 1.077397 2.072747 12 H 3.832946 4.636472 4.400686 2.092742 1.074873 13 H 4.424714 5.410261 4.568403 2.091155 1.073368 14 C 1.554061 2.161444 2.171229 1.507697 2.506859 15 H 2.161444 2.403621 2.537051 2.130727 3.220144 16 H 2.171229 2.537051 3.059059 2.139849 2.642179 11 12 13 14 15 11 H 0.000000 12 H 3.042881 0.000000 13 H 2.415632 1.824855 0.000000 14 C 2.195091 2.768266 3.486744 0.000000 15 H 2.507660 3.549964 4.118507 1.086502 0.000000 16 H 3.072564 2.458654 3.712458 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): 5.3893643 2.3506691 1.8545109 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6819238134 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) = -231.691405220 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= 7.53D-15 1.47D-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 -0.000123013 -0.000419050 0.000087101 2 6 -0.000152724 0.000433219 0.000093068 3 1 0.000061082 -0.000093137 0.000311676 4 1 -0.000083507 0.000107288 -0.000320130 5 1 -0.000020590 0.000008077 0.000032866 6 6 -0.000023555 -0.000012031 -0.000053792 7 1 0.000013839 -0.000029388 -0.000008095 8 1 -0.000013108 0.000005024 -0.000039538 9 6 0.000123010 -0.000419049 -0.000087100 10 6 0.000152727 0.000433216 -0.000093068 11 1 -0.000061082 -0.000093137 -0.000311674 12 1 0.000083507 0.000107287 0.000320128 13 1 0.000020590 0.000008077 -0.000032866 14 6 0.000023555 -0.000012031 0.000053791 15 1 -0.000013839 -0.000029388 0.000008095 16 1 0.000013108 0.000005024 0.000039539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433219 RMS 0.000165396 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 = 12.56835 # 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 -1.525513 -0.060113 -0.279944 2 6 0 -2.025244 -1.043364 0.437476 3 1 0 -1.667422 -0.052999 -1.347926 4 1 0 -1.898970 -1.088776 1.503973 5 1 0 -2.578170 -1.846815 -0.010666 6 6 0 -0.728273 1.095363 0.270134 7 1 0 -1.203391 2.029565 -0.016598 8 1 0 -0.711718 1.055810 1.354097 9 6 0 1.525513 -0.060122 0.279944 10 6 0 2.025238 -1.043377 -0.437475 11 1 0 1.667421 -0.053008 1.347926 12 1 0 1.898963 -1.088788 -1.503972 13 1 0 2.578159 -1.846831 0.010668 14 6 0 0.728280 1.095359 -0.270135 15 1 0 1.203403 2.029558 0.016595 16 1 0 0.711724 1.055804 -1.354098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315753 0.000000 3 H 1.077392 2.072805 0.000000 4 H 2.092840 1.074906 3.042988 0.000000 5 H 2.091149 1.073356 2.415679 1.824848 0.000000 6 C 1.507747 2.506849 2.195189 2.768276 3.486744 7 H 2.130697 3.213179 2.514922 3.538363 4.112952 8 H 2.139541 2.640469 3.073069 2.455866 3.710991 9 C 3.101972 3.687744 3.583970 3.779346 4.485191 10 C 3.687744 4.143905 3.930077 4.378434 4.692446 11 H 3.583970 3.930077 4.288216 3.717030 4.805056 12 H 3.779346 4.378434 3.717030 4.844794 4.780093 13 H 4.485191 4.692446 4.805056 4.780093 5.156373 14 C 2.532744 3.557632 2.867010 3.849720 4.433545 15 H 3.449876 4.477070 3.800079 4.643384 5.415470 16 H 2.721086 3.886804 2.624847 4.425327 4.588400 6 7 8 9 10 6 C 0.000000 7 H 1.086593 0.000000 8 H 1.084811 1.751784 0.000000 9 C 2.532744 3.449876 2.721086 0.000000 10 C 3.557632 4.477070 3.886804 1.315753 0.000000 11 H 2.867010 3.800079 2.624847 1.077392 2.072805 12 H 3.849720 4.643384 4.425327 2.092840 1.074906 13 H 4.433545 5.415470 4.588400 2.091149 1.073356 14 C 1.553524 2.160642 2.171011 1.507747 2.506849 15 H 2.160642 2.407024 2.530768 2.130697 3.213179 16 H 2.171011 2.530768 3.059495 2.139541 2.640469 11 12 13 14 15 11 H 0.000000 12 H 3.042988 0.000000 13 H 2.415679 1.824848 0.000000 14 C 2.195189 2.768276 3.486744 0.000000 15 H 2.514922 3.538363 4.112952 1.086593 0.000000 16 H 3.073069 2.455866 3.710991 1.084811 1.751784 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4343783 2.3249239 1.8442101 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5288556470 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) = -231.691470661 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= 7.21D-15 1.48D-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 -0.000132121 -0.000405962 0.000091774 2 6 -0.000115064 0.000418201 0.000073596 3 1 0.000051300 -0.000084660 0.000320086 4 1 -0.000070151 0.000098289 -0.000329298 5 1 -0.000017958 0.000008208 0.000032396 6 6 -0.000021884 -0.000007891 -0.000047752 7 1 0.000014596 -0.000030300 -0.000005799 8 1 -0.000012114 0.000004114 -0.000040522 9 6 0.000132118 -0.000405961 -0.000091774 10 6 0.000115067 0.000418199 -0.000073596 11 1 -0.000051300 -0.000084660 -0.000320085 12 1 0.000070152 0.000098289 0.000329297 13 1 0.000017958 0.000008208 -0.000032396 14 6 0.000021884 -0.000007890 0.000047751 15 1 -0.000014596 -0.000030299 0.000005799 16 1 0.000012114 0.000004114 0.000040522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418201 RMS 0.000161598 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 = 12.88265 # 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 -1.522244 -0.068280 -0.279012 2 6 0 -2.045802 -1.033132 0.446413 3 1 0 -1.641213 -0.080786 -1.349731 4 1 0 -1.943119 -1.058588 1.516129 5 1 0 -2.595876 -1.840628 0.002075 6 6 0 -0.729437 1.092618 0.266212 7 1 0 -1.204944 2.023850 -0.029712 8 1 0 -0.718803 1.061027 1.350551 9 6 0 1.522244 -0.068288 0.279012 10 6 0 2.045796 -1.033144 -0.446412 11 1 0 1.641213 -0.080795 1.349731 12 1 0 1.943112 -1.058601 -1.516128 13 1 0 2.595865 -1.840644 -0.002073 14 6 0 0.729444 1.092614 -0.266214 15 1 0 1.204956 2.023843 0.029710 16 1 0 0.718810 1.061021 -1.350553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315787 0.000000 3 H 1.077380 2.072869 0.000000 4 H 2.092935 1.074934 3.043089 0.000000 5 H 2.091152 1.073344 2.415741 1.824839 0.000000 6 C 1.507812 2.506811 2.195333 2.768212 3.486732 7 H 2.130689 3.206069 2.522355 3.526464 4.107298 8 H 2.139235 2.638919 3.073451 2.453391 3.709635 9 C 3.095205 3.699986 3.558148 3.810496 4.491859 10 C 3.699986 4.187877 3.913695 4.445633 4.732683 11 H 3.558148 3.913695 4.249872 3.719032 4.781852 12 H 3.810497 4.445633 3.719032 4.929236 4.849631 13 H 4.491859 4.732683 4.781852 4.849631 5.191743 14 C 2.533364 3.567719 2.858477 3.866135 4.442256 15 H 3.451073 4.481759 3.799079 4.649860 5.420445 16 H 2.728706 3.906103 2.621723 4.449322 4.608287 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 2.533364 3.451073 2.728706 0.000000 10 C 3.567719 4.481759 3.906103 1.315787 0.000000 11 H 2.858477 3.799079 2.621723 1.077380 2.072869 12 H 3.866135 4.649860 4.449322 2.092935 1.074934 13 H 4.442256 5.420445 4.608287 2.091152 1.073344 14 C 1.553001 2.159859 2.170794 1.507812 2.506811 15 H 2.159859 2.410633 2.524379 2.130689 3.206069 16 H 2.170794 2.524379 3.059852 2.139235 2.638919 11 12 13 14 15 11 H 0.000000 12 H 3.043089 0.000000 13 H 2.415741 1.824839 0.000000 14 C 2.195333 2.768212 3.486732 0.000000 15 H 2.522355 3.526464 4.107298 1.086679 0.000000 16 H 3.073451 2.453391 3.709635 1.084851 1.751710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4819938 2.2997229 1.8338723 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3807599323 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) = -231.691528868 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= 6.87D-15 1.49D-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 -0.000142673 -0.000389838 0.000095881 2 6 -0.000073931 0.000400085 0.000051819 3 1 0.000040359 -0.000074926 0.000325864 4 1 -0.000055566 0.000087951 -0.000336044 5 1 -0.000015287 0.000008177 0.000031166 6 6 -0.000019668 -0.000003940 -0.000040299 7 1 0.000015027 -0.000030497 -0.000003234 8 1 -0.000010788 0.000002989 -0.000040645 9 6 0.000142670 -0.000389838 -0.000095881 10 6 0.000073934 0.000400084 -0.000051820 11 1 -0.000040360 -0.000074926 -0.000325863 12 1 0.000055566 0.000087951 0.000336043 13 1 0.000015287 0.000008177 -0.000031166 14 6 0.000019668 -0.000003939 0.000040299 15 1 -0.000015027 -0.000030497 0.000003234 16 1 0.000010788 0.000002989 0.000040645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400085 RMS 0.000157210 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 = 13.19695 # 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 -1.519045 -0.076576 -0.277671 2 6 0 -2.066349 -1.022665 0.454977 3 1 0 -1.615237 -0.109009 -1.350238 4 1 0 -1.987069 -1.027836 1.526995 5 1 0 -2.613699 -1.834199 0.014673 6 6 0 -0.730548 1.089757 0.262401 7 1 0 -1.206430 2.017924 -0.042698 8 1 0 -0.725682 1.066221 1.347021 9 6 0 1.519045 -0.076584 0.277671 10 6 0 2.066343 -1.022678 -0.454976 11 1 0 1.615236 -0.109017 1.350238 12 1 0 1.987063 -1.027849 -1.526994 13 1 0 2.613688 -1.834214 -0.014672 14 6 0 0.730554 1.089752 -0.262402 15 1 0 1.206442 2.017917 0.042696 16 1 0 0.725689 1.066216 -1.347023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315827 0.000000 3 H 1.077360 2.072938 0.000000 4 H 2.093027 1.074958 3.043184 0.000000 5 H 2.091165 1.073334 2.415821 1.824830 0.000000 6 C 1.507891 2.506746 2.195522 2.768075 3.486709 7 H 2.130697 3.198800 2.529946 3.514255 4.101529 8 H 2.138933 2.637533 3.073708 2.451237 3.708395 9 C 3.088429 3.712352 3.531976 3.841682 4.498660 10 C 3.712352 4.231686 3.897475 4.512027 4.773042 11 H 3.531976 3.897475 4.210525 3.721837 4.758558 12 H 3.841682 4.512027 3.721837 5.012043 4.918734 13 H 4.498660 4.773042 4.758558 4.918734 5.227469 14 C 2.534019 3.577654 2.850114 3.882216 4.450875 15 H 3.452219 4.486232 3.798150 4.655993 5.425224 16 H 2.736478 3.925061 2.619369 4.472592 4.627972 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 2.534019 3.452219 2.736478 0.000000 10 C 3.577654 4.486232 3.925061 1.315827 0.000000 11 H 2.850114 3.798150 2.619369 1.077360 2.072938 12 H 3.882216 4.655993 4.472592 2.093027 1.074958 13 H 4.450875 5.425224 4.627972 2.091165 1.073334 14 C 1.552494 2.159093 2.170581 1.507891 2.506746 15 H 2.159093 2.414383 2.517954 2.130697 3.198800 16 H 2.170581 2.517954 3.060123 2.138933 2.637533 11 12 13 14 15 11 H 0.000000 12 H 3.043184 0.000000 13 H 2.415821 1.824830 0.000000 14 C 2.195522 2.768075 3.486709 0.000000 15 H 2.529946 3.514255 4.101529 1.086758 0.000000 16 H 3.073708 2.451237 3.708395 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): 5.5324923 2.2749108 1.8234240 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2360225476 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) = -231.691578664 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= 6.54D-15 1.48D-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 -0.000154571 -0.000370329 0.000099115 2 6 -0.000027834 0.000378163 0.000027577 3 1 0.000028348 -0.000064004 0.000328587 4 1 -0.000039713 0.000076298 -0.000340007 5 1 -0.000012425 0.000007868 0.000029074 6 6 -0.000016932 0.000000180 -0.000031445 7 1 0.000015099 -0.000029872 -0.000000447 8 1 -0.000009141 0.000001697 -0.000039833 9 6 0.000154568 -0.000370330 -0.000099115 10 6 0.000027837 0.000378163 -0.000027578 11 1 -0.000028348 -0.000064004 -0.000328587 12 1 0.000039714 0.000076298 0.000340007 13 1 0.000012425 0.000007868 -0.000029074 14 6 0.000016932 0.000000180 0.000031445 15 1 -0.000015099 -0.000029872 0.000000447 16 1 0.000009141 0.000001697 0.000039833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378163 RMS 0.000152262 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 = 13.51126 # 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 3.14133 12 -0.04953 3.45535 13 -0.05239 3.76950 14 -0.05490 4.08374 15 -0.05711 4.39801 16 -0.05906 4.71230 17 -0.06078 5.02659 18 -0.06230 5.34088 19 -0.06363 5.65518 20 -0.06480 5.96947 21 -0.06583 6.28377 22 -0.06674 6.59807 23 -0.06753 6.91238 24 -0.06823 7.22670 25 -0.06883 7.54102 26 -0.06936 7.85535 27 -0.06980 8.16966 28 -0.07018 8.48396 29 -0.07050 8.79821 30 -0.07077 9.11241 31 -0.07098 9.42653 32 -0.07117 9.74057 33 -0.07132 10.05457 34 -0.07145 10.36859 35 -0.07156 10.68270 36 -0.07167 10.99690 37 -0.07176 11.31115 38 -0.07185 11.62544 39 -0.07193 11.93974 40 -0.07201 12.25404 41 -0.07208 12.56835 42 -0.07215 12.88265 43 -0.07221 13.19695 44 -0.07226 13.51126 -------------------------------------------------------------------------- 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 -1.519045 -0.076576 -0.277671 2 6 0 -2.066349 -1.022665 0.454977 3 1 0 -1.615237 -0.109009 -1.350238 4 1 0 -1.987069 -1.027836 1.526995 5 1 0 -2.613699 -1.834199 0.014673 6 6 0 -0.730548 1.089757 0.262401 7 1 0 -1.206430 2.017924 -0.042698 8 1 0 -0.725682 1.066221 1.347021 9 6 0 1.519045 -0.076584 0.277671 10 6 0 2.066343 -1.022678 -0.454976 11 1 0 1.615236 -0.109017 1.350238 12 1 0 1.987063 -1.027849 -1.526994 13 1 0 2.613688 -1.834214 -0.014672 14 6 0 0.730554 1.089752 -0.262402 15 1 0 1.206442 2.017917 0.042696 16 1 0 0.725689 1.066216 -1.347023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315827 0.000000 3 H 1.077360 2.072938 0.000000 4 H 2.093027 1.074958 3.043184 0.000000 5 H 2.091165 1.073334 2.415821 1.824830 0.000000 6 C 1.507891 2.506746 2.195522 2.768075 3.486709 7 H 2.130697 3.198800 2.529946 3.514255 4.101529 8 H 2.138933 2.637533 3.073708 2.451237 3.708395 9 C 3.088429 3.712352 3.531976 3.841682 4.498660 10 C 3.712352 4.231686 3.897475 4.512027 4.773042 11 H 3.531976 3.897475 4.210525 3.721837 4.758558 12 H 3.841682 4.512027 3.721837 5.012043 4.918734 13 H 4.498660 4.773042 4.758558 4.918734 5.227469 14 C 2.534019 3.577654 2.850114 3.882216 4.450875 15 H 3.452219 4.486232 3.798150 4.655993 5.425224 16 H 2.736478 3.925061 2.619369 4.472592 4.627972 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 2.534019 3.452219 2.736478 0.000000 10 C 3.577654 4.486232 3.925061 1.315827 0.000000 11 H 2.850114 3.798150 2.619369 1.077360 2.072938 12 H 3.882216 4.655993 4.472592 2.093027 1.074958 13 H 4.450875 5.425224 4.627972 2.091165 1.073334 14 C 1.552494 2.159093 2.170581 1.507891 2.506746 15 H 2.159093 2.414383 2.517954 2.130697 3.198800 16 H 2.170581 2.517954 3.060123 2.138933 2.637533 11 12 13 14 15 11 H 0.000000 12 H 3.043184 0.000000 13 H 2.415821 1.824830 0.000000 14 C 2.195522 2.768075 3.486709 0.000000 15 H 2.529946 3.514255 4.101529 1.086758 0.000000 16 H 3.073708 2.451237 3.708395 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): 5.5324923 2.2749108 1.8234240 ********************************************************************** 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 5.267898 0.548311 0.398272 -0.054759 -0.051179 0.268846 2 C 0.548311 5.185860 -0.040426 0.399826 0.396277 -0.078620 3 H 0.398272 -0.040426 0.462424 0.002328 -0.002170 -0.041344 4 H -0.054759 0.399826 0.002328 0.471515 -0.021811 -0.002003 5 H -0.051179 0.396277 -0.002170 -0.021811 0.467700 0.002621 6 C 0.268846 -0.078620 -0.041344 -0.002003 0.002621 5.459647 7 H -0.048454 0.000915 -0.000442 0.000067 -0.000063 0.387635 8 H -0.049949 0.001886 0.002264 0.002350 0.000054 0.391173 9 C 0.001074 0.000819 0.000144 0.000060 0.000007 -0.091709 10 C 0.000819 -0.000011 0.000025 0.000002 0.000009 0.000742 11 H 0.000144 0.000025 0.000013 0.000032 0.000000 -0.000211 12 H 0.000060 0.000002 0.000032 0.000000 0.000000 -0.000006 13 H 0.000007 0.000009 0.000000 0.000000 0.000000 -0.000071 14 C -0.091709 0.000742 -0.000211 -0.000006 -0.000071 0.246643 15 H 0.003914 -0.000048 -0.000032 0.000000 0.000001 -0.044728 16 H -0.001502 0.000118 0.001932 0.000006 0.000000 -0.041275 7 8 9 10 11 12 1 C -0.048454 -0.049949 0.001074 0.000819 0.000144 0.000060 2 C 0.000915 0.001886 0.000819 -0.000011 0.000025 0.000002 3 H -0.000442 0.002264 0.000144 0.000025 0.000013 0.000032 4 H 0.000067 0.002350 0.000060 0.000002 0.000032 0.000000 5 H -0.000063 0.000054 0.000007 0.000009 0.000000 0.000000 6 C 0.387635 0.391173 -0.091709 0.000742 -0.000211 -0.000006 7 H 0.504489 -0.023300 0.003914 -0.000048 -0.000032 0.000000 8 H -0.023300 0.500305 -0.001502 0.000118 0.001932 0.000006 9 C 0.003914 -0.001502 5.267898 0.548311 0.398272 -0.054759 10 C -0.000048 0.000118 0.548311 5.185860 -0.040426 0.399826 11 H -0.000032 0.001932 0.398272 -0.040426 0.462424 0.002328 12 H 0.000000 0.000006 -0.054759 0.399826 0.002328 0.471515 13 H 0.000001 0.000000 -0.051179 0.396277 -0.002170 -0.021811 14 C -0.044728 -0.041275 0.268846 -0.078620 -0.041344 -0.002003 15 H -0.001539 -0.000989 -0.048454 0.000915 -0.000442 0.000067 16 H -0.000989 0.002894 -0.049949 0.001886 0.002264 0.002350 13 14 15 16 1 C 0.000007 -0.091709 0.003914 -0.001502 2 C 0.000009 0.000742 -0.000048 0.000118 3 H 0.000000 -0.000211 -0.000032 0.001932 4 H 0.000000 -0.000006 0.000000 0.000006 5 H 0.000000 -0.000071 0.000001 0.000000 6 C -0.000071 0.246643 -0.044728 -0.041275 7 H 0.000001 -0.044728 -0.001539 -0.000989 8 H 0.000000 -0.041275 -0.000989 0.002894 9 C -0.051179 0.268846 -0.048454 -0.049949 10 C 0.396277 -0.078620 0.000915 0.001886 11 H -0.002170 -0.041344 -0.000442 0.002264 12 H -0.021811 -0.002003 0.000067 0.002350 13 H 0.467700 0.002621 -0.000063 0.000054 14 C 0.002621 5.459647 0.387635 0.391173 15 H -0.000063 0.387635 0.504489 -0.023300 16 H 0.000054 0.391173 -0.023300 0.500305 Mulliken atomic charges: 1 1 C -0.191792 2 C -0.415685 3 H 0.217191 4 H 0.202393 5 H 0.208624 6 C -0.457339 7 H 0.222573 8 H 0.214034 9 C -0.191792 10 C -0.415685 11 H 0.217191 12 H 0.202393 13 H 0.208624 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 0.025399 2 C -0.004667 6 C -0.020731 9 C 0.025399 10 C -0.004667 14 C -0.020731 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.010914 2 C -0.129363 3 H 0.012440 4 H 0.035323 5 H 0.033175 6 C 0.098510 7 H -0.041563 8 H -0.019437 9 C 0.010914 10 C -0.129363 11 H 0.012440 12 H 0.035323 13 H 0.033175 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 0.023354 2 C -0.060865 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.037510 7 H 0.000000 8 H 0.000000 9 C 0.023354 10 C -0.060865 11 H 0.000000 12 H 0.000000 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): = 723.6879 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 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= 0.0000 XZ= 0.5895 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1268 YY= 0.6270 ZZ= 2.4998 XY= 0.0000 XZ= 0.5895 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.6041 ZZZ= 0.0000 XYY= 0.0000 XXY= -7.6807 XXZ= 0.0000 XZZ= 0.0000 YZZ= -1.1673 YYZ= 0.0000 XYZ= 0.9355 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1479 YYYY= -258.8021 ZZZZ= -99.8288 XXXY= 0.0009 XXXZ= 38.0384 YYYX= 0.0004 YYYZ= -0.0001 ZZZX= 28.6930 ZZZY= 0.0000 XXYY= -131.7628 XXZZ= -117.7535 YYZZ= -63.0273 XXYZ= 0.0000 YYXZ= 11.5334 ZZXY= 0.0002 N-N= 2.192360225476D+02 E-N=-9.767333486302D+02 KE= 2.312753312287D+02 Exact polarizability: 49.836 0.000 62.048 -6.365 0.000 55.822 Approx polarizability: 36.610 0.000 52.556 -4.469 0.000 52.012 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154571 -0.000370329 0.000099115 2 6 -0.000027834 0.000378163 0.000027577 3 1 0.000028348 -0.000064004 0.000328587 4 1 -0.000039713 0.000076298 -0.000340007 5 1 -0.000012425 0.000007868 0.000029074 6 6 -0.000016932 0.000000180 -0.000031445 7 1 0.000015099 -0.000029872 -0.000000447 8 1 -0.000009141 0.000001697 -0.000039833 9 6 0.000154568 -0.000370330 -0.000099115 10 6 0.000027837 0.000378163 -0.000027578 11 1 -0.000028348 -0.000064004 -0.000328587 12 1 0.000039714 0.000076298 0.000340007 13 1 0.000012425 0.000007868 -0.000029074 14 6 0.000016932 0.000000180 0.000031445 15 1 -0.000015099 -0.000029872 0.000000447 16 1 0.000009141 0.000001697 0.000039833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378163 RMS 0.000152262 This type of calculation cannot be archived. SIC AS THE CAWSE OF EWERY THING IS, SIC WILBE THE EFFECT. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 3 minutes 23.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 13:57:37 2013.