Entering Link 1 = C:\G09W\l1.exe PID= 2440. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: 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_FC_every_step.chk ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,recalc=1,calcfc) hf/3-21g geom=connectivit y ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=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=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(3); 2/29=1/2; 7/9=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=1,7=6,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 7/9=1,25=1,44=-1/16; 99/5=20,9=1/99; ----------------------------------- Chair TS HF 3-21G IRC FC every step ----------------------------------- 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 = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.87D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.33D-09 9.36D-06. 5 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 7.60D-12 4.87D-07. Inverted reduced A of dimension 230 with in-core refinement. 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 -0.373093 2 C -0.980331 3 H 0.466967 4 H 0.401363 5 H 0.532023 6 C -0.980337 7 H 0.532024 8 H 0.401360 9 C -0.372821 10 C -0.980290 11 H 0.466731 12 H 0.401383 13 H 0.531967 14 C -0.980295 15 H 0.531968 16 H 0.401380 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.093874 2 C -0.046945 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.046952 7 H 0.000000 8 H 0.000000 9 C 0.093910 10 C -0.046940 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.046947 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: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.903 0.000 69.178 7.409 0.000 45.876 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=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 -0.002896 -1.279614 4 1 0 -0.811496 -1.275920 1.314464 5 1 0 -1.300872 -2.126832 -0.200696 6 6 0 -0.953984 1.209736 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 -1.314563 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 -1.320159 --------------------------------------------------------------------- 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 2.131403 2.706384 3.385154 7 H 2.135989 3.371999 2.439741 3.753098 4.251427 8 H 2.132208 2.705453 3.057655 2.556733 3.760781 9 C 2.879167 2.692284 3.573345 2.762639 3.476365 10 C 2.692477 2.065638 3.215300 2.400897 2.479843 11 H 3.572804 3.214589 4.422569 2.908031 4.041859 12 H 2.763128 2.401177 2.909187 3.089855 2.535466 13 H 3.476298 2.479546 4.042284 2.534803 2.632311 14 C 2.661276 3.146481 3.182596 3.428455 4.027442 15 H 3.483012 4.045636 4.042758 4.156368 5.000149 16 H 2.790778 3.467318 2.932834 4.022664 4.173461 6 7 8 9 10 6 C 0.000000 7 H 1.076924 0.000000 8 H 1.075853 1.797553 0.000000 9 C 2.661083 3.483047 2.790311 0.000000 10 C 3.146478 4.045802 3.467156 1.374505 0.000000 11 H 3.181897 4.042306 2.931696 1.075889 2.110999 12 H 3.428624 4.156732 4.022682 2.122580 1.073660 13 H 4.027251 5.000125 4.173081 2.124217 1.075584 14 C 1.974262 2.434315 2.381876 1.404418 2.412949 15 H 2.434058 2.631449 2.554627 2.135990 3.372011 16 H 2.382123 2.555227 3.121679 2.132165 2.705441 11 12 13 14 15 11 H 0.000000 12 H 3.055184 0.000000 13 H 2.434702 1.805398 0.000000 14 C 2.131327 2.706377 3.385159 0.000000 15 H 2.439690 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 2.4714977 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7664442590 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) = -231.620547794 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.89D-02 1.22D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.83D-03 2.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 4.76D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.81D-07 1.32D-04. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.31D-09 8.80D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 7.37D-12 4.29D-07. Inverted reduced A of dimension 229 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119903 -0.003554717 -0.000437758 2 6 -0.012599738 0.001255461 0.002265565 3 1 -0.000130173 -0.000132593 0.000052089 4 1 0.000438613 0.000168177 -0.000476871 5 1 -0.000028398 0.000078276 -0.000023941 6 6 0.012638218 0.002307229 -0.001468847 7 1 0.000036279 -0.000180833 0.000155024 8 1 -0.000455146 0.000058447 -0.000229479 9 6 -0.000110426 -0.003555068 0.000465997 10 6 0.012580107 0.001260686 -0.002255965 11 1 0.000150487 -0.000132846 -0.000059790 12 1 -0.000446610 0.000158630 0.000469180 13 1 0.000040730 0.000078832 0.000012426 14 6 -0.012657996 0.002303266 0.001476287 15 1 -0.000022025 -0.000181288 -0.000166694 16 1 0.000446176 0.000068340 0.000222777 ------------------------------------------------------------------- Cartesian Forces: Max 0.012657996 RMS 0.003798711 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 -0.013456 -0.277886 2 6 0 -1.022406 -1.200050 0.263378 3 1 0 -1.806122 -0.005550 -1.279079 4 1 0 -0.800668 -1.273125 1.310481 5 1 0 -1.303064 -2.127758 -0.201805 6 6 0 -0.931146 1.213564 0.250186 7 1 0 -1.301252 2.123266 -0.193786 8 1 0 -0.841041 1.282586 1.321243 9 6 0 1.412379 -0.013465 0.277950 10 6 0 1.022454 -1.200055 -0.263413 11 1 0 1.805654 -0.005568 1.279291 12 1 0 0.800910 -1.273124 -1.310564 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 2.117543 1.072816 3.053442 0.000000 5 H 2.118498 1.075084 2.432561 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 3.058161 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 2.504488 11 H 3.575086 3.233696 4.426080 2.898377 4.044931 12 H 2.748141 2.409796 2.899027 3.071634 2.527143 13 H 3.474788 2.504369 4.045176 2.526820 2.637122 14 C 2.645598 3.147365 3.168238 3.408638 4.019791 15 H 3.486022 4.055682 4.044378 4.147334 5.001007 16 H 2.801386 3.485384 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 3.485291 1.361291 0.000000 11 H 3.167872 4.044101 2.943824 1.075831 2.102412 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 1.928410 2.411350 2.369629 1.419892 2.415377 15 H 2.411284 2.631204 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 3.053450 0.000000 13 H 2.432543 1.808276 0.000000 14 C 2.142513 2.706455 3.392199 0.000000 15 H 2.442245 3.748188 4.251024 1.077801 0.000000 16 H 3.058173 2.556047 3.763452 1.077050 1.792735 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5881526 4.0313176 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 231.7490676613 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) = -231.623968166 A.U. after 10 cycles Convg = 0.7512D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.68D-02 1.15D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.64D-03 2.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 4.52D-05 1.61D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.63D-07 1.24D-04. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.24D-09 7.48D-06. 5 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 6.88D-12 3.71D-07. Inverted reduced A of dimension 230 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004590 -0.005627696 -0.000718029 2 6 -0.022718236 0.001874610 0.003949260 3 1 -0.000165374 -0.000212568 0.000035853 4 1 0.000827350 0.000257023 -0.000665179 5 1 -0.000350528 0.000022597 0.000007551 6 6 0.022865449 0.003804241 -0.003321636 7 1 0.000086281 -0.000248203 0.000247356 8 1 -0.000534134 0.000131537 -0.000229815 9 6 0.000009567 -0.005629081 0.000712138 10 6 0.022708219 0.001878616 -0.003947152 11 1 0.000173469 -0.000212405 -0.000039846 12 1 -0.000830575 0.000258042 0.000668893 13 1 0.000353142 0.000020371 -0.000008416 14 6 -0.022872881 0.003803390 0.003331663 15 1 -0.000085799 -0.000250743 -0.000250460 16 1 0.000529460 0.000130269 0.000227819 ------------------------------------------------------------------- Cartesian Forces: Max 0.022872881 RMS 0.006823999 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 = 0.62856 # 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 -1.412405 -0.019034 -0.278589 2 6 0 -1.045373 -1.198115 0.267083 3 1 0 -1.808614 -0.007701 -1.278681 4 1 0 -0.790434 -1.270500 1.305918 5 1 0 -1.308916 -2.128590 -0.201677 6 6 0 -0.908086 1.217230 0.246542 7 1 0 -1.300108 2.121733 -0.191450 8 1 0 -0.846348 1.284231 1.320954 9 6 0 1.412318 -0.019045 0.278647 10 6 0 1.045414 -1.198119 -0.267113 11 1 0 1.808222 -0.007721 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 -1.320998 --------------------------------------------------------------------- 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 3.058292 2.555387 3.765597 9 C 2.879162 2.725910 3.577682 2.733778 3.476493 10 C 2.726032 2.157952 3.253590 2.418678 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 3.153795 3.388830 4.013954 15 H 3.487341 4.065505 4.044746 4.137577 5.002674 16 H 2.808532 3.501892 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 2.629388 3.487288 2.808292 0.000000 10 C 3.148637 4.065540 3.501826 1.350070 0.000000 11 H 3.153492 4.044516 2.952567 1.075778 2.094986 12 H 3.388922 4.137708 4.013377 2.112743 1.072108 13 H 4.013897 5.002652 4.188675 2.113487 1.074696 14 C 1.881976 2.386948 2.353692 1.434721 2.419329 15 H 2.386897 2.628265 2.566012 2.145477 3.361028 16 H 2.353792 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 2.444406 3.742868 4.250338 1.078724 0.000000 16 H 3.058304 2.555362 3.765585 1.078267 1.787377 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): 4.5848284 4.0271839 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 231.7260542362 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) = -231.628960049 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.41D-02 1.06D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.38D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 4.18D-05 1.42D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.41D-07 1.15D-04. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.18D-09 6.02D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 6.46D-12 3.38D-07. Inverted reduced A of dimension 229 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103316 -0.006007088 -0.001185961 2 6 -0.029265916 0.001587100 0.005347995 3 1 -0.000314833 -0.000202158 0.000058354 4 1 0.000917661 0.000293594 -0.000776147 5 1 -0.000880931 -0.000032364 0.000125969 6 6 0.029335813 0.004486120 -0.004750940 7 1 0.000287307 -0.000271811 0.000262896 8 1 -0.000358062 0.000148177 -0.000299672 9 6 -0.000089837 -0.006008367 0.001179563 10 6 0.029258947 0.001588889 -0.005342884 11 1 0.000321290 -0.000202412 -0.000061028 12 1 -0.000920461 0.000294331 0.000777052 13 1 0.000881767 -0.000032691 -0.000127104 14 6 -0.029344217 0.004483513 0.004756350 15 1 -0.000286116 -0.000272088 -0.000264462 16 1 0.000354271 0.000147256 0.000300017 ------------------------------------------------------------------- Cartesian Forces: Max 0.029344217 RMS 0.008735396 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 = 0.31423 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 -1.412250 -0.023507 -0.279542 2 6 0 -1.068522 -1.196950 0.271140 3 1 0 -1.812070 -0.009086 -1.278105 4 1 0 -0.781989 -1.268184 1.301192 5 1 0 -1.319315 -2.129404 -0.200064 6 6 0 -0.885038 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 1.068558 -1.196953 -0.271166 11 1 0 1.811729 -0.009108 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 1.220544 -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 2.164224 2.706489 3.406863 7 H 2.148678 3.356744 2.446261 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 2.744350 2.204815 3.274595 2.429385 2.564461 11 H 3.580644 3.274311 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 3.369899 4.010403 15 H 3.486362 4.074924 4.043915 4.127751 5.005506 16 H 2.811794 3.516788 2.959156 4.005976 4.196944 6 7 8 9 10 6 C 0.000000 7 H 1.079656 0.000000 8 H 1.079429 1.781776 0.000000 9 C 2.612710 3.486312 2.811595 0.000000 10 C 3.150363 4.074951 3.516741 1.341029 0.000000 11 H 3.139627 4.043715 2.958733 1.075729 2.089023 12 H 3.369980 4.127857 4.006020 2.108358 1.071535 13 H 4.010355 5.005484 4.196847 2.109440 1.074429 14 C 1.835411 2.360724 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 2.429134 1.812243 0.000000 14 C 2.164203 2.706480 3.406856 0.000000 15 H 2.446262 3.737417 4.249651 1.079656 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): 4.5806351 4.0209196 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 231.6924605882 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) = -231.634825142 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.14D-02 9.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.12D-03 1.91D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.79D-05 1.22D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.17D-07 1.06D-04. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.12D-09 5.65D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 6.19D-12 3.21D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276078 -0.005136355 -0.001608391 2 6 -0.032456968 0.000856089 0.006281051 3 1 -0.000461797 -0.000111583 0.000086527 4 1 0.000770319 0.000259708 -0.000795380 5 1 -0.001563216 -0.000067388 0.000310675 6 6 0.031992429 0.004339126 -0.005671229 7 1 0.000570902 -0.000261516 0.000220530 8 1 -0.000004775 0.000123664 -0.000398964 9 6 -0.000263569 -0.005137714 0.001602308 10 6 0.032451187 0.000857331 -0.006276503 11 1 0.000467002 -0.000111886 -0.000088690 12 1 -0.000772547 0.000260239 0.000796015 13 1 0.001563652 -0.000067607 -0.000311471 14 6 -0.032000137 0.004336688 0.005675975 15 1 -0.000570139 -0.000261722 -0.000221767 16 1 0.000001580 0.000122926 0.000399313 ------------------------------------------------------------------- Cartesian Forces: Max 0.032456968 RMS 0.009578464 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.25701 # 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 -1.091914 -1.196444 0.275532 3 1 0 -1.816502 -0.009452 -1.277295 4 1 0 -0.775926 -1.266450 1.296563 5 1 0 -1.335195 -2.130145 -0.196769 6 6 0 -0.862337 1.223384 0.238355 7 1 0 -1.291255 2.118743 -0.188164 8 1 0 -0.847147 1.286434 1.316865 9 6 0 1.411903 -0.026866 0.280764 10 6 0 1.091947 -1.196446 -0.275555 11 1 0 1.816201 -0.009477 1.277439 12 1 0 0.776094 -1.266432 -1.296632 13 1 0 1.335138 -2.130153 0.196779 14 6 0 0.862377 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 2.143831 2.703510 3.057553 2.553958 3.768593 9 C 2.879155 2.763520 3.584752 2.712013 3.492616 10 C 2.763619 2.252321 3.297198 2.442418 2.601734 11 H 3.584585 3.296944 4.441080 2.880880 4.074533 12 H 2.712246 2.442551 2.881306 3.022156 2.532438 13 H 3.492633 2.601653 4.074690 2.532212 2.699176 14 C 2.595676 3.152601 3.126594 3.352512 4.009633 15 H 3.482947 4.083822 4.041658 4.118411 5.009936 16 H 2.811139 3.529986 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 2.595591 3.482900 2.810973 0.000000 10 C 3.152603 4.083842 3.529955 1.334084 0.000000 11 H 3.126373 4.041484 2.962155 1.075696 2.084522 12 H 3.352585 4.118500 3.997799 2.104508 1.071102 13 H 4.009593 5.009914 4.205951 2.106363 1.074268 14 C 1.789391 2.332881 2.311980 1.461027 2.430971 15 H 2.332854 2.609805 2.557251 2.150978 3.353380 16 H 2.312042 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 2.428274 1.813510 0.000000 14 C 2.174265 2.706746 3.414532 0.000000 15 H 2.447720 3.732204 4.249118 1.080535 0.000000 16 H 3.057566 2.553909 3.768567 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): 4.5760560 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 231.6460971374 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) = -231.640975578 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.89D-02 8.66D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.88D-03 1.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.42D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.94D-07 9.72D-05. 43 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.05D-09 6.67D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.92D-12 2.97D-07. Inverted reduced A of dimension 226 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000478005 -0.003718558 -0.001866531 2 6 -0.033124489 0.000157850 0.006710123 3 1 -0.000579664 0.000025869 0.000118908 4 1 0.000468020 0.000167739 -0.000740894 5 1 -0.002273510 -0.000071915 0.000510880 6 6 0.031393441 0.003589629 -0.005998085 7 1 0.000840491 -0.000223559 0.000152159 8 1 0.000369120 0.000074725 -0.000465361 9 6 -0.000466701 -0.003719864 0.001860895 10 6 0.033119648 0.000158660 -0.006706263 11 1 0.000583936 0.000025565 -0.000120686 12 1 -0.000469845 0.000168127 0.000741408 13 1 0.002273783 -0.000072088 -0.000511410 14 6 -0.031400414 0.003587389 0.006002354 15 1 -0.000840010 -0.000223699 -0.000153160 16 1 -0.000371810 0.000074129 0.000465663 ------------------------------------------------------------------- Cartesian Forces: Max 0.033124489 RMS 0.009578618 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= -0.0033131453 Current lowest Hessian eigenvalue = 0.0004409776 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 = 1.57120 # 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 -1.115702 -1.196400 0.280211 3 1 0 -1.821894 -0.008603 -1.276180 4 1 0 -0.772710 -1.265569 1.292225 5 1 0 -1.357309 -2.130650 -0.191701 6 6 0 -0.840467 1.225613 0.234028 7 1 0 -1.283496 2.117503 -0.187281 8 1 0 -0.842950 1.286852 1.313609 9 6 0 1.411502 -0.029173 0.282092 10 6 0 1.115732 -1.196402 -0.280231 11 1 0 1.821626 -0.008630 1.276312 12 1 0 0.772864 -1.265548 -1.292292 13 1 0 1.357254 -2.130659 0.191708 14 6 0 0.840503 1.225604 -0.234056 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 3.422408 7 H 2.152566 3.350918 2.448652 3.727602 4.248796 8 H 2.145070 2.703488 3.056721 2.553477 3.769595 9 C 2.878881 2.783736 3.589357 2.705518 3.508134 10 C 2.783825 2.300737 3.321509 2.458377 2.645107 11 H 3.589209 3.321282 4.448646 2.882833 4.094345 12 H 2.705731 2.458501 2.883216 3.011400 2.548988 13 H 3.508148 2.645030 4.094484 2.548778 2.741506 14 C 2.578476 3.155520 3.114104 3.337354 4.012058 15 H 3.477332 4.092281 4.038014 4.110241 5.016401 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 2.578404 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 4.110315 3.989526 2.101230 1.070797 13 H 4.012024 5.016380 4.216509 2.104128 1.074196 14 C 1.744925 2.304136 2.287582 1.472044 2.438030 15 H 2.304116 2.594198 2.545675 2.152563 3.350908 16 H 2.287631 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 3.056735 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): 4.5717485 3.9986212 2.4508961 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5822156981 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) = -231.646981552 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.69D-02 7.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.70D-03 1.75D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.07D-05 8.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.74D-07 8.78D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.75D-10 7.07D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.55D-12 3.09D-07. Inverted reduced A of dimension 224 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000614104 -0.002293422 -0.001920947 2 6 -0.032139746 -0.000249348 0.006672968 3 1 -0.000655900 0.000173932 0.000153272 4 1 0.000103957 0.000041962 -0.000639606 5 1 -0.002897072 -0.000033020 0.000684241 6 6 0.028264337 0.002522170 -0.005700742 7 1 0.001005298 -0.000173657 0.000090132 8 1 0.000641130 0.000013095 -0.000471398 9 6 -0.000604129 -0.002294567 0.001915831 10 6 0.032135681 -0.000248933 -0.006669791 11 1 0.000659424 0.000173662 -0.000154748 12 1 -0.000105470 0.000042243 0.000640066 13 1 0.002897282 -0.000033160 -0.000684575 14 6 -0.028270513 0.002520182 0.005704596 15 1 -0.001005032 -0.000173755 -0.000090941 16 1 -0.000643351 0.000012616 0.000471642 ------------------------------------------------------------------- Cartesian Forces: Max 0.032139746 RMS 0.008981683 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 = 1.88537 # 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 -1.140143 -1.196591 0.285119 3 1 0 -1.828228 -0.006411 -1.274690 4 1 0 -0.772705 -1.265780 1.288315 5 1 0 -1.386252 -2.130629 -0.184876 6 6 0 -0.820079 1.227144 0.229832 7 1 0 -1.274212 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 1.140170 -1.196593 -0.285137 11 1 0 1.827991 -0.006441 1.274810 12 1 0 0.772846 -1.265757 -1.288378 13 1 0 1.386199 -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 1.325262 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 2.805008 3.594630 2.702602 3.529077 10 C 2.805089 2.350535 3.347706 2.477827 2.695419 11 H 3.594499 3.347501 4.457341 2.889591 4.119977 12 H 2.702795 2.477943 2.889935 3.004676 2.574379 13 H 3.529088 2.695347 4.120101 2.574183 2.796999 14 C 2.561818 3.159467 3.102741 3.325135 4.018037 15 H 3.470120 4.100633 4.033309 4.104022 5.025337 16 H 2.800241 3.552310 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 1.766494 0.000000 9 C 2.561757 3.470083 2.800130 0.000000 10 C 3.159473 4.100647 3.552303 1.325259 0.000000 11 H 3.102577 4.033178 2.961977 1.075693 2.079181 12 H 3.325196 4.104086 3.982100 2.098517 1.070609 13 H 4.018009 5.025318 4.229050 2.102522 1.074193 14 C 1.703389 2.275734 2.262635 1.481408 2.445392 15 H 2.275719 2.575669 2.530998 2.153564 3.349166 16 H 2.262673 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 1.082003 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): 4.5684301 3.9796560 2.4424810 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4893696624 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) = -231.652554541 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.52D-02 7.09D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.68D-03 1.68D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.77D-05 8.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.57D-07 7.80D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.01D-10 6.83D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.18D-12 3.17D-07. Inverted reduced A of dimension 224 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000568171 -0.001137364 -0.001790969 2 6 -0.030174915 -0.000328047 0.006262728 3 1 -0.000688498 0.000302855 0.000184065 4 1 -0.000252373 -0.000090579 -0.000518061 5 1 -0.003349418 0.000053469 0.000803426 6 6 0.023359899 0.001383712 -0.004838751 7 1 0.001015383 -0.000128646 0.000056735 8 1 0.000752474 -0.000053843 -0.000415368 9 6 -0.000559612 -0.001138284 0.001786441 10 6 0.030171515 -0.000327984 -0.006260181 11 1 0.000691391 0.000302644 -0.000185308 12 1 0.000251115 -0.000090388 0.000518496 13 1 0.003349615 0.000053351 -0.000803623 14 6 -0.023365223 0.001382031 0.004842172 15 1 -0.001015268 -0.000128710 -0.000057367 16 1 -0.000754255 -0.000054217 0.000415564 ------------------------------------------------------------------- Cartesian Forces: Max 0.030174915 RMS 0.008011200 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 = 2.19949 # 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 -1.165543 -1.196798 0.290190 3 1 0 -1.835484 -0.002831 -1.272785 4 1 0 -0.776257 -1.267267 1.284927 5 1 0 -1.422359 -2.129694 -0.176430 6 6 0 -0.802006 1.227907 0.226084 7 1 0 -1.264442 2.115574 -0.186231 8 1 0 -0.829058 1.285779 1.306716 9 6 0 1.410660 -0.031238 0.284936 10 6 0 1.165567 -1.196799 -0.290206 11 1 0 1.835275 -0.002863 1.272894 12 1 0 0.776385 -1.267243 -1.284988 13 1 0 1.422308 -2.129706 0.176433 14 6 0 0.802032 1.227895 -0.226106 15 1 0 1.264468 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 2.077804 0.000000 4 H 2.096350 1.070519 3.043461 0.000000 5 H 2.101305 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 4.248215 8 H 2.146169 2.703651 3.054052 2.553685 3.770567 9 C 2.878337 2.827610 3.600660 2.703767 3.555611 10 C 2.827683 2.402277 3.375994 2.501338 2.753289 11 H 3.600545 3.375810 4.467097 2.901544 4.151641 12 H 2.703941 2.501446 2.901852 3.002525 2.609061 13 H 3.555620 2.753222 4.151752 2.608878 2.866469 14 C 2.546576 3.164972 3.093011 3.316632 4.027876 15 H 3.462252 4.109438 4.028146 4.100640 5.037135 16 H 2.792023 3.562564 2.960018 3.976407 4.244049 6 7 8 9 10 6 C 0.000000 7 H 1.082498 0.000000 8 H 1.082518 1.762671 0.000000 9 C 2.546527 3.462220 2.791936 0.000000 10 C 3.164980 4.109449 3.562567 1.322646 0.000000 11 H 3.092871 4.028034 2.959799 1.075716 2.077805 12 H 3.316689 4.100693 3.976467 2.096347 1.070521 13 H 4.027853 5.037117 4.244022 2.101303 1.074236 14 C 1.666558 2.249418 2.239051 1.488961 2.452632 15 H 2.249407 2.556188 2.515337 2.154033 3.347906 16 H 2.239080 2.515390 3.095111 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 2.448349 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): 4.5667888 3.9526621 2.4317008 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3467718261 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) = -231.657529642 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.39D-02 6.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.67D-03 1.62D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.51D-05 7.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.42D-07 6.87D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.31D-10 6.21D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.84D-12 3.09D-07. Inverted reduced A of dimension 223 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244003 -0.000336964 -0.001525848 2 6 -0.027686358 -0.000171853 0.005589918 3 1 -0.000682166 0.000393057 0.000203882 4 1 -0.000559137 -0.000205887 -0.000394876 5 1 -0.003578168 0.000179067 0.000856233 6 6 0.017540351 0.000362492 -0.003586048 7 1 0.000874933 -0.000098124 0.000059809 8 1 0.000708330 -0.000120446 -0.000313523 9 6 -0.000236915 -0.000337632 0.001521951 10 6 0.027683551 -0.000172097 -0.005587917 11 1 0.000684511 0.000392918 -0.000204935 12 1 0.000558091 -0.000205780 0.000395292 13 1 0.003578377 0.000178975 -0.000856345 14 6 -0.017544782 0.000361158 0.003588997 15 1 -0.000874917 -0.000098164 -0.000060273 16 1 -0.000709704 -0.000120719 0.000313683 ------------------------------------------------------------------- Cartesian Forces: Max 0.027686358 RMS 0.006883242 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 = 2.51351 # 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 -1.192085 -1.196834 0.295321 3 1 0 -1.843594 0.002059 -1.270503 4 1 0 -0.783677 -1.270103 1.282152 5 1 0 -1.465315 -2.127427 -0.166702 6 6 0 -0.787150 1.227873 0.223133 7 1 0 -1.255468 2.114703 -0.185378 8 1 0 -0.821583 1.283959 1.304011 9 6 0 1.410713 -0.031304 0.286283 10 6 0 1.192107 -1.196836 -0.295335 11 1 0 1.843410 0.002026 1.270601 12 1 0 0.783794 -1.270078 -1.282209 13 1 0 1.465267 -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 0.821636 1.283915 -1.304031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320810 0.000000 3 H 1.075741 2.076925 0.000000 4 H 2.094700 1.070514 3.042675 0.000000 5 H 2.100254 1.074301 2.428206 1.816263 0.000000 6 C 1.494603 2.459347 2.202190 2.713193 3.445274 7 H 2.153965 3.346844 2.446763 3.719293 4.247357 8 H 2.146141 2.703527 3.052196 2.554437 3.770270 9 C 2.878970 2.851859 3.607660 2.709562 3.587543 10 C 2.851924 2.456266 3.406432 2.529339 2.818588 11 H 3.607558 3.406269 4.477858 2.918910 4.189042 12 H 2.709720 2.529440 2.919184 3.005481 2.652904 13 H 3.587551 2.818526 4.189140 2.652735 2.949486 14 C 2.533835 3.172604 3.085525 3.312602 4.041638 15 H 3.454926 4.119335 4.023317 4.100976 5.051959 16 H 2.783740 3.573110 2.957656 3.973460 4.261563 6 7 8 9 10 6 C 0.000000 7 H 1.082899 0.000000 8 H 1.082880 1.759737 0.000000 9 C 2.533795 3.454899 2.783673 0.000000 10 C 3.172614 4.119345 3.573121 1.320808 0.000000 11 H 3.085408 4.023224 2.957475 1.075742 2.076926 12 H 3.312654 4.101020 3.973522 2.094697 1.070516 13 H 4.041620 5.051944 4.261548 2.100253 1.074301 14 C 1.636357 2.227174 2.218890 1.494596 2.459335 15 H 2.227166 2.538184 2.501152 2.153964 3.346831 16 H 2.218911 2.501191 3.082541 2.146138 2.703486 11 12 13 14 15 11 H 0.000000 12 H 3.042676 0.000000 13 H 2.428211 1.816267 0.000000 14 C 2.202182 2.713172 3.445263 0.000000 15 H 2.446784 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): 4.5673901 3.9155269 2.4179275 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1275826822 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) = -231.661861070 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.29D-02 6.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.65D-03 1.56D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.30D-05 7.83D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.30D-07 6.02D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.67D-10 5.55D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.53D-12 2.95D-07. Inverted reduced A of dimension 224 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000379907 0.000129649 -0.001186458 2 6 -0.024983885 0.000081386 0.004766256 3 1 -0.000646570 0.000436258 0.000206574 4 1 -0.000794346 -0.000285898 -0.000281083 5 1 -0.003566121 0.000320407 0.000843065 6 6 0.011847089 -0.000418298 -0.002228634 7 1 0.000642017 -0.000082219 0.000092789 8 1 0.000564716 -0.000180197 -0.000194885 9 6 0.000385535 0.000129225 0.001183200 10 6 0.024981613 0.000080893 -0.004764704 11 1 0.000648438 0.000436191 -0.000207467 12 1 0.000793478 -0.000285869 0.000281475 13 1 0.003566351 0.000320348 -0.000843135 14 6 -0.011850624 -0.000419266 0.002231081 15 1 -0.000642054 -0.000082242 -0.000093093 16 1 -0.000565730 -0.000180369 0.000195019 ------------------------------------------------------------------- Cartesian Forces: Max 0.024983885 RMS 0.005808603 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 = 2.82741 # 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 -1.219628 -1.196581 0.300342 3 1 0 -1.852391 0.007999 -1.267991 4 1 0 -0.795068 -1.274152 1.280070 5 1 0 -1.513612 -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 -0.815106 1.281102 1.302293 9 6 0 1.411625 -0.030935 0.287452 10 6 0 1.219647 -1.196583 -0.300354 11 1 0 1.852230 0.007965 1.268078 12 1 0 0.795174 -1.274127 -1.280124 13 1 0 1.513567 -2.123575 0.156304 14 6 0 0.776080 1.227072 -0.221241 15 1 0 1.248407 2.113745 0.183759 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 2.076311 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 2.716194 3.451571 7 H 2.153379 3.345677 2.444290 3.718374 4.245701 8 H 2.145802 2.703045 3.050099 2.555429 3.769235 9 C 2.881219 2.877914 3.615898 2.720363 3.623950 10 C 2.877972 2.512150 3.438714 2.561803 2.889766 11 H 3.615809 3.438569 4.489528 2.941455 4.230976 12 H 2.720505 2.561896 2.941699 3.013878 2.704627 13 H 3.623958 2.889709 4.231064 2.704472 3.043278 14 C 2.524506 3.182608 3.080695 3.313392 4.058774 15 H 3.449283 4.130744 4.019538 4.105549 5.069433 16 H 2.776680 3.584339 2.955945 3.973735 4.281106 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 2.776630 0.000000 10 C 3.182620 4.130752 3.584358 1.319510 0.000000 11 H 3.080596 4.019460 2.955796 1.075766 2.076313 12 H 3.313441 4.105587 3.973798 2.093522 1.070579 13 H 4.058762 5.069420 4.281102 2.099223 1.074356 14 C 1.613976 2.210443 2.203622 1.498422 2.465180 15 H 2.210438 2.523695 2.490482 2.153380 3.345663 16 H 2.203637 2.490510 3.072733 2.145798 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 2.205084 2.716172 3.451560 0.000000 15 H 2.444312 3.718339 4.245698 1.083193 0.000000 16 H 3.050115 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): 4.5705351 3.8675465 2.4008770 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8123672049 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) = -231.665603653 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.21D-02 5.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.64D-03 1.51D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.13D-05 7.83D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.20D-07 5.31D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.10D-10 4.99D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.24D-12 2.80D-07. Inverted reduced A of dimension 223 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001199469 0.000349416 -0.000836619 2 6 -0.022292516 0.000316771 0.003904556 3 1 -0.000594844 0.000437322 0.000191122 4 1 -0.000949239 -0.000322262 -0.000183950 5 1 -0.003345087 0.000441292 0.000774425 6 6 0.007270677 -0.000921214 -0.001071421 7 1 0.000405634 -0.000074529 0.000138955 8 1 0.000400571 -0.000225965 -0.000090793 9 6 0.001203747 0.000349186 0.000833953 10 6 0.022290720 0.000316112 -0.003903352 11 1 0.000596304 0.000437314 -0.000191872 12 1 0.000948522 -0.000322304 0.000184313 13 1 0.003345334 0.000441272 -0.000774480 14 6 -0.007273374 -0.000921826 0.001073375 15 1 -0.000405695 -0.000074545 -0.000139121 16 1 -0.000401286 -0.000226040 0.000090910 ------------------------------------------------------------------- Cartesian Forces: Max 0.022292516 RMS 0.004930423 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 = 0.31389 NET REACTION COORDINATE UP TO THIS POINT = 3.14131 # 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 -1.247769 -1.196004 0.305062 3 1 0 -1.861644 0.014624 -1.265458 4 1 0 -0.810135 -1.279053 1.278699 5 1 0 -1.564776 -2.118145 -0.145988 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 1.413781 -0.030274 0.288370 10 6 0 1.247787 -1.196006 -0.305073 11 1 0 1.861505 0.014589 1.265536 12 1 0 0.810229 -1.279028 -1.278749 13 1 0 1.564736 -2.118161 0.145990 14 6 0 0.768469 1.225648 -0.220374 15 1 0 1.243505 2.112708 0.181184 16 1 0 0.809987 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 3.041711 0.000000 5 H 2.098173 1.074376 2.426942 1.817496 0.000000 6 C 1.500868 2.470099 2.206657 2.719453 3.456790 7 H 2.152406 3.344271 2.441257 3.717965 4.243195 8 H 2.145254 2.702153 3.047963 2.556374 3.767467 9 C 2.885807 2.905694 3.625577 2.736056 3.663288 10 C 2.905746 2.569059 3.472251 2.598129 2.964145 11 H 3.625500 3.472122 4.501974 2.968390 4.275553 12 H 2.736182 2.598213 2.968606 3.027560 2.761869 13 H 3.663296 2.964096 4.275633 2.761728 3.143103 14 C 2.518783 3.194636 3.078356 3.318544 4.078053 15 H 3.445880 4.143593 4.017049 4.114124 5.088576 16 H 2.771537 3.596170 2.955157 3.977084 4.301535 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 2.771500 0.000000 10 C 3.194650 4.143602 3.596193 1.318583 0.000000 11 H 3.078274 4.016985 2.955035 1.075789 2.075815 12 H 3.318590 4.114156 3.977146 2.092731 1.070698 13 H 4.078046 5.088566 4.301539 2.098174 1.074376 14 C 1.598866 2.199175 2.193295 1.500863 2.470087 15 H 2.199172 2.513250 2.483972 2.152407 3.344257 16 H 2.193305 2.483991 3.066127 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 4.243193 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): 4.5761842 3.8102553 2.3808993 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4038515577 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) = -231.668856980 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.16D-02 5.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.63D-03 1.47D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.99D-05 7.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.12D-07 4.72D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.61D-10 4.55D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.97D-12 2.65D-07. Inverted reduced A of dimension 223 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002012648 0.000435606 -0.000528589 2 6 -0.019760762 0.000484799 0.003102439 3 1 -0.000538807 0.000412474 0.000163654 4 1 -0.001027838 -0.000320044 -0.000108882 5 1 -0.002994216 0.000511122 0.000668993 6 6 0.004239365 -0.001200902 -0.000270131 7 1 0.000234008 -0.000068192 0.000181530 8 1 0.000275313 -0.000254264 -0.000018721 9 6 0.002015788 0.000435511 0.000526427 10 6 0.019759371 0.000484050 -0.003101492 11 1 0.000539933 0.000412506 -0.000164273 12 1 0.001027252 -0.000320140 0.000109208 13 1 0.002994465 0.000511148 -0.000669046 14 6 -0.004241352 -0.001201210 0.000271648 15 1 -0.000234072 -0.000068206 -0.000181586 16 1 -0.000275800 -0.000254258 0.000018822 ------------------------------------------------------------------- Cartesian Forces: Max 0.019760762 RMS 0.004261773 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 = 3.45533 # 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 -1.417374 -0.029393 -0.288988 2 6 0 -1.276145 -1.195129 0.309352 3 1 0 -1.871165 0.021653 -1.263076 4 1 0 -0.828300 -1.284378 1.277965 5 1 0 -1.616494 -2.111494 -0.136376 6 6 0 -0.763378 1.223718 0.220346 7 1 0 -1.240241 2.111642 -0.177598 8 1 0 -0.805802 1.272416 1.301819 9 6 0 1.417347 -0.029410 0.289012 10 6 0 1.276160 -1.195133 -0.309362 11 1 0 1.871044 0.021620 1.263145 12 1 0 0.828385 -1.284356 -1.278011 13 1 0 1.616458 -2.111511 0.136378 14 6 0 0.763392 1.223702 -0.220360 15 1 0 1.240265 2.111627 0.177570 16 1 0 0.805826 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 2.075365 0.000000 4 H 2.092209 1.070860 3.041411 0.000000 5 H 2.097161 1.074353 2.425826 1.818167 0.000000 6 C 1.502471 2.474201 2.207418 2.722741 3.461025 7 H 2.151235 3.342625 2.438110 3.717703 4.240064 8 H 2.144620 2.700924 3.045996 2.557004 3.765166 9 C 2.893049 2.934998 3.636743 2.756067 3.704082 10 C 2.935046 2.626227 3.506536 2.637485 3.039258 11 H 3.636677 3.506422 4.515078 2.998718 4.321083 12 H 2.756181 2.637561 2.998909 3.045918 2.822219 13 H 3.704091 3.039215 4.321155 2.822094 3.244437 14 C 2.516088 3.207967 3.077835 3.327000 4.098102 15 H 3.444516 4.157442 4.015526 4.125856 5.108267 16 H 2.768224 3.608196 2.955009 3.982800 4.321628 6 7 8 9 10 6 C 0.000000 7 H 1.083590 0.000000 8 H 1.083399 1.755481 0.000000 9 C 2.516070 3.444503 2.768198 0.000000 10 C 3.207982 4.157451 3.608222 1.317913 0.000000 11 H 3.077767 4.015474 2.954910 1.075816 2.075368 12 H 3.327043 4.125884 3.982859 2.092206 1.070862 13 H 4.098100 5.108261 4.321639 2.097162 1.074353 14 C 1.589103 2.191987 2.186726 1.502467 2.474190 15 H 2.191986 2.505804 2.480847 2.151236 3.342612 16 H 2.186733 2.480861 3.062083 2.144616 2.700886 11 12 13 14 15 11 H 0.000000 12 H 3.041412 0.000000 13 H 2.425833 1.818170 0.000000 14 C 2.207415 2.722720 3.461016 0.000000 15 H 2.438132 3.717669 4.240061 1.083590 0.000000 16 H 3.046010 2.556937 3.765133 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): 4.5841207 3.7465051 2.3587688 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9242756365 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) = -231.671708940 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.12D-02 5.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.61D-03 1.43D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.88D-05 7.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.05D-07 4.25D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.19D-10 4.18D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.72D-12 2.50D-07. Inverted reduced A of dimension 223 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002641227 0.000473735 -0.000286808 2 6 -0.017452016 0.000592806 0.002412358 3 1 -0.000483600 0.000379167 0.000133361 4 1 -0.001045610 -0.000293858 -0.000056889 5 1 -0.002601270 0.000526322 0.000549097 6 6 0.002512400 -0.001349201 0.000214882 7 1 0.000139791 -0.000060584 0.000213142 8 1 0.000203948 -0.000267978 0.000023811 9 6 0.002643487 0.000473721 0.000285054 10 6 0.017450953 0.000592048 -0.002411604 11 1 0.000484457 0.000379219 -0.000133862 12 1 0.001045133 -0.000293990 0.000057175 13 1 0.002601507 0.000526379 -0.000549147 14 6 -0.002513831 -0.001349278 -0.000213721 15 1 -0.000139852 -0.000060597 -0.000213124 16 1 -0.000204271 -0.000267912 -0.000023727 ------------------------------------------------------------------- Cartesian Forces: Max 0.017452016 RMS 0.003737758 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 = 3.76949 # 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 -1.304553 -1.193993 0.313157 3 1 0 -1.880811 0.028987 -1.260926 4 1 0 -0.848969 -1.289808 1.277743 5 1 0 -1.667337 -2.103967 -0.127822 6 6 0 -0.759846 1.221310 0.220988 7 1 0 -1.237882 2.110577 -0.172953 8 1 0 -0.802068 1.266779 1.302702 9 6 0 1.422259 -0.028367 0.289393 10 6 0 1.304567 -1.193998 -0.313165 11 1 0 1.880706 0.028954 1.260987 12 1 0 0.849045 -1.289788 -1.277784 13 1 0 1.667306 -2.103985 0.127824 14 6 0 0.759857 1.221295 -0.220999 15 1 0 1.237905 2.110563 0.172925 16 1 0 0.802086 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 2.096267 1.074304 2.424663 1.818845 0.000000 6 C 1.503642 2.477679 2.207774 2.725874 3.464488 7 H 2.150016 3.340799 2.435172 3.717310 4.236609 8 H 2.143997 2.699461 3.044340 2.557139 3.762581 9 C 2.902823 2.965594 3.649252 2.779667 3.745369 10 C 2.965638 2.683242 3.541267 2.679158 3.113617 11 H 3.649195 3.541166 4.528692 3.031590 4.366549 12 H 2.779769 2.679227 3.031759 3.068220 2.884004 13 H 3.745380 3.113580 4.366616 2.883893 3.344429 14 C 2.515555 3.221914 3.078339 3.337692 4.117927 15 H 3.444599 4.171792 4.014383 4.139830 5.127684 16 H 2.766211 3.619966 2.954945 3.990070 4.340513 6 7 8 9 10 6 C 0.000000 7 H 1.083745 0.000000 8 H 1.083492 1.754847 0.000000 9 C 2.515542 3.444589 2.766193 0.000000 10 C 3.221930 4.171801 3.619994 1.317431 0.000000 11 H 3.078282 4.014340 2.954864 1.075851 2.074971 12 H 3.337733 4.139856 3.990127 2.091842 1.071058 13 H 4.117928 5.127682 4.340529 2.096269 1.074303 14 C 1.582672 2.187257 2.182508 1.503639 2.477669 15 H 2.187256 2.499830 2.479890 2.150017 3.340786 16 H 2.182513 2.479900 3.059657 2.143993 2.699426 11 12 13 14 15 11 H 0.000000 12 H 3.041178 0.000000 13 H 2.424670 1.818847 0.000000 14 C 2.207773 2.725855 3.464481 0.000000 15 H 2.435193 3.717278 4.236606 1.083746 0.000000 16 H 3.044352 2.557076 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): 4.5941740 3.6790301 2.3352940 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4008804900 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) = -231.674220377 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.09D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.60D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.79D-05 8.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 9.93D-08 4.35D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 5.83D-10 4.04D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.49D-12 2.37D-07. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003011368 0.000500287 -0.000110452 2 6 -0.015374709 0.000661713 0.001842641 3 1 -0.000428892 0.000347161 0.000106151 4 1 -0.001021851 -0.000258154 -0.000024039 5 1 -0.002224621 0.000505603 0.000433007 6 6 0.001604322 -0.001430145 0.000503009 7 1 0.000098737 -0.000052938 0.000235397 8 1 0.000172410 -0.000273260 0.000047920 9 6 0.003012987 0.000500317 0.000109026 10 6 0.015373902 0.000661000 -0.001842037 11 1 0.000429543 0.000347220 -0.000106551 12 1 0.001021467 -0.000258302 0.000024284 13 1 0.002224827 0.000505679 -0.000433050 14 6 -0.001605342 -0.001430073 -0.000502122 15 1 -0.000098789 -0.000052948 -0.000235334 16 1 -0.000172621 -0.000273161 -0.000047850 ------------------------------------------------------------------- Cartesian Forces: Max 0.015374709 RMS 0.003300278 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 = 4.08372 # 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 -1.428326 -0.027121 -0.289525 2 6 0 -1.332900 -1.192618 0.316468 3 1 0 -1.890421 0.036634 -1.259033 4 1 0 -0.871666 -1.295166 1.277913 5 1 0 -1.716669 -2.095828 -0.120486 6 6 0 -0.757158 1.218460 0.222174 7 1 0 -1.235822 2.109557 -0.167242 8 1 0 -0.798251 1.260314 1.304157 9 6 0 1.428305 -0.027139 0.289543 10 6 0 1.332913 -1.192624 -0.316475 11 1 0 1.890329 0.036602 1.259086 12 1 0 0.871733 -1.295149 -1.277950 13 1 0 1.716643 -2.095846 0.120488 14 6 0 0.757167 1.218445 -0.222184 15 1 0 1.235843 2.109542 0.167216 16 1 0 0.798266 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 2.095534 1.074242 2.423607 1.819509 0.000000 6 C 1.504585 2.480659 2.207934 2.728738 3.467359 7 H 2.148815 3.338826 2.432595 3.716614 4.233044 8 H 2.143433 2.697824 3.043053 2.556668 3.759892 9 C 2.914732 2.997220 3.662799 2.806178 3.786616 10 C 2.997260 2.739923 3.576223 2.722638 3.186556 11 H 3.662749 3.576132 4.542576 3.066362 4.411453 12 H 2.806270 2.722700 3.066512 3.093845 2.946292 13 H 3.786629 3.186525 4.411514 2.946194 3.441758 14 C 2.516417 3.236009 3.079197 3.349870 4.136981 15 H 3.445540 4.186286 4.013062 4.155392 5.146381 16 H 2.764887 3.631116 2.954381 3.998260 4.357684 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 3.445532 2.764874 0.000000 10 C 3.236026 4.186295 3.631145 1.317086 0.000000 11 H 3.079150 4.013025 2.954313 1.075892 2.074634 12 H 3.349909 4.155416 3.998314 2.091568 1.071276 13 H 4.136986 5.146382 4.357702 2.095535 1.074242 14 C 1.578175 2.183828 2.179633 1.504582 2.480650 15 H 2.183828 2.494191 2.480195 2.148816 3.338815 16 H 2.179636 2.480201 3.058141 2.143430 2.697793 11 12 13 14 15 11 H 0.000000 12 H 3.040996 0.000000 13 H 2.423614 1.819510 0.000000 14 C 2.207933 2.728722 3.467353 0.000000 15 H 2.432615 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): 4.6062629 3.6098699 2.3111285 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8564293621 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) = -231.676434689 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.06D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.58D-03 1.39D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.72D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 9.44D-08 3.96D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 5.51D-10 3.97D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.28D-12 2.27D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003137977 0.000521110 0.000012899 2 6 -0.013517185 0.000704449 0.001381354 3 1 -0.000373007 0.000318675 0.000083403 4 1 -0.000973540 -0.000222020 -0.000004408 5 1 -0.001889666 0.000468353 0.000330071 6 6 0.001129043 -0.001468523 0.000691430 7 1 0.000083196 -0.000046844 0.000252633 8 1 0.000162594 -0.000275039 0.000062519 9 6 0.003139148 0.000521169 -0.000014055 10 6 0.013516566 0.000703813 -0.001380874 11 1 0.000373499 0.000318733 -0.000083719 12 1 0.000973233 -0.000222166 0.000004614 13 1 0.001889836 0.000468435 -0.000330104 14 6 -0.001129768 -0.001468367 -0.000690749 15 1 -0.000083241 -0.000046848 -0.000252549 16 1 -0.000162730 -0.000274930 -0.000062466 ------------------------------------------------------------------- Cartesian Forces: Max 0.013517185 RMS 0.002918791 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 = 4.39799 # 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 -1.361142 -1.191018 0.319297 3 1 0 -1.899781 0.044627 -1.257413 4 1 0 -0.896060 -1.300384 1.278390 5 1 0 -1.764299 -2.087233 -0.114430 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 1.306160 9 6 0 1.435222 -0.025713 0.289493 10 6 0 1.361153 -1.191024 -0.319303 11 1 0 1.899701 0.044597 1.257459 12 1 0 0.896120 -1.300371 -1.278423 13 1 0 1.764278 -2.087250 0.114433 14 6 0 0.754916 1.215164 -0.223889 15 1 0 1.233793 2.108565 0.160335 16 1 0 0.794020 1.252923 -1.306169 --------------------------------------------------------------------- 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 3.336710 2.430431 3.715520 4.229469 8 H 2.142943 2.696029 3.042156 2.555535 3.757184 9 C 2.928270 3.029600 3.676971 2.835063 3.827526 10 C 3.029637 2.796195 3.611174 2.767597 3.257855 11 H 3.676927 3.611093 4.556386 3.102531 4.455523 12 H 2.835147 2.767653 3.102664 3.122371 3.008631 13 H 3.827541 3.257830 4.455580 3.008547 3.535992 14 C 2.518099 3.249994 3.079893 3.363116 4.155027 15 H 3.446904 4.200739 4.011127 4.172201 5.164182 16 H 2.763717 3.641388 2.952781 4.006956 4.372857 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 3.250012 4.200749 3.641417 1.316841 0.000000 11 H 3.079853 4.011097 2.952725 1.075938 2.074361 12 H 3.363153 4.172225 4.007007 2.091350 1.071505 13 H 4.155034 5.164185 4.372877 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 2.142939 2.696001 11 12 13 14 15 11 H 0.000000 12 H 3.040857 0.000000 13 H 2.422730 1.820143 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): 4.6203172 3.5404138 2.2867471 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3068991601 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) = -231.678386695 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.04D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.56D-03 1.39D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.67D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 9.01D-08 3.84D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 5.23D-10 3.86D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.08D-12 2.21D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003075916 0.000532149 0.000098011 2 6 -0.011863350 0.000726731 0.001011545 3 1 -0.000315323 0.000292718 0.000064444 4 1 -0.000913348 -0.000189348 0.000006965 5 1 -0.001601361 0.000426360 0.000242924 6 6 0.000867352 -0.001470156 0.000831761 7 1 0.000076476 -0.000042851 0.000267629 8 1 0.000162610 -0.000275523 0.000072022 9 6 0.003076772 0.000532222 -0.000098939 10 6 0.011862886 0.000726193 -0.001011175 11 1 0.000315694 0.000292770 -0.000064688 12 1 0.000913094 -0.000189478 -0.000006788 13 1 0.001601488 0.000426440 -0.000242948 14 6 -0.000867862 -0.001469963 -0.000831239 15 1 -0.000076512 -0.000042850 -0.000267543 16 1 -0.000162699 -0.000275415 -0.000071981 ------------------------------------------------------------------- Cartesian Forces: Max 0.011863350 RMS 0.002579549 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.71227 # 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 -1.389254 -1.189202 0.321663 3 1 0 -1.908625 0.052982 -1.256093 4 1 0 -0.921955 -1.305455 1.279127 5 1 0 -1.810233 -2.078267 -0.109684 6 6 0 -0.752867 1.211488 0.226136 7 1 0 -1.231648 2.107635 -0.152149 8 1 0 -0.789102 1.244629 1.308735 9 6 0 1.442740 -0.024087 0.289266 10 6 0 1.389264 -1.189210 -0.321668 11 1 0 1.908556 0.052954 1.256133 12 1 0 0.922008 -1.305445 -1.279156 13 1 0 1.810216 -2.078284 0.109687 14 6 0 0.752874 1.211474 -0.226144 15 1 0 1.231667 2.107620 0.152128 16 1 0 0.789111 1.244594 -1.308742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316667 0.000000 3 H 1.075988 2.074146 0.000000 4 H 2.091171 1.071737 3.040758 0.000000 5 H 2.094518 1.074114 2.422015 1.820734 0.000000 6 C 1.506047 2.485443 2.207921 2.733566 3.471785 7 H 2.146516 3.334437 2.428700 3.713979 4.225913 8 H 2.142528 2.694073 3.041660 2.553714 3.754499 9 C 2.942919 3.062471 3.691303 2.865922 3.867900 10 C 3.062506 2.852023 3.645856 2.813857 3.327483 11 H 3.691266 3.645783 4.569699 3.139680 4.498550 12 H 2.865998 2.813906 3.139800 3.153571 3.070840 13 H 3.867917 3.327463 4.498603 3.070767 3.627089 14 C 2.520188 3.263748 3.080012 3.377251 4.171987 15 H 3.448400 4.215093 4.008248 4.190143 5.181057 16 H 2.762265 3.650598 2.949660 4.015914 4.385857 6 7 8 9 10 6 C 0.000000 7 H 1.084163 0.000000 8 H 1.083711 1.753513 0.000000 9 C 2.520183 3.448396 2.762259 0.000000 10 C 3.263766 4.215104 3.650625 1.316667 0.000000 11 H 3.079979 4.008223 2.949612 1.075988 2.074148 12 H 3.377287 4.190166 4.015962 2.091169 1.071738 13 H 4.171997 5.181063 4.385877 2.094519 1.074114 14 C 1.572200 2.178740 2.175923 1.506046 2.485438 15 H 2.178739 2.482037 2.483143 2.146517 3.334427 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 2.422020 1.820735 0.000000 14 C 2.207920 2.733555 3.471781 0.000000 15 H 2.428715 3.713957 4.225909 1.084163 0.000000 16 H 3.041668 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): 4.6362302 3.4716016 2.2624856 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7627770737 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) = -231.680106382 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.03D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.55D-03 1.38D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.66D-05 8.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 8.63D-08 3.70D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 4.98D-10 3.74D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 2.90D-12 2.15D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002885533 0.000530409 0.000157353 2 6 -0.010396283 0.000732157 0.000717595 3 1 -0.000256724 0.000267996 0.000048438 4 1 -0.000849345 -0.000160947 0.000013618 5 1 -0.001356176 0.000384716 0.000170641 6 6 0.000713268 -0.001438584 0.000943889 7 1 0.000071763 -0.000040866 0.000280931 8 1 0.000166250 -0.000274859 0.000077865 9 6 0.002886185 0.000530495 -0.000158088 10 6 0.010395894 0.000731728 -0.000717295 11 1 0.000257009 0.000268044 -0.000048625 12 1 0.000849150 -0.000161061 -0.000013485 13 1 0.001356268 0.000384787 -0.000170661 14 6 -0.000713625 -0.001438390 -0.000943490 15 1 -0.000071792 -0.000040861 -0.000280851 16 1 -0.000166308 -0.000274762 -0.000077835 ------------------------------------------------------------------- Cartesian Forces: Max 0.010396283 RMS 0.002276065 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 = 5.02656 # 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 -1.450624 -0.022250 -0.288863 2 6 0 -1.417219 -1.187184 0.323590 3 1 0 -1.916657 0.061685 -1.255109 4 1 0 -0.949253 -1.310388 1.280119 5 1 0 -1.854528 -2.068984 -0.106267 6 6 0 -0.750902 1.207421 0.228984 7 1 0 -1.229451 2.106707 -0.142453 8 1 0 -0.783367 1.235234 1.311915 9 6 0 1.450608 -0.022267 0.288875 10 6 0 1.417228 -1.187193 -0.323594 11 1 0 1.916597 0.061657 1.255144 12 1 0 0.949300 -1.310381 -1.280144 13 1 0 1.854515 -2.069001 0.106271 14 6 0 0.750908 1.207407 -0.228990 15 1 0 1.229469 2.106692 0.142434 16 1 0 0.783375 1.235203 -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 3.040696 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 2.691963 3.041575 2.551220 3.751865 9 C 2.958197 3.095589 3.705323 2.898474 3.907572 10 C 3.095622 2.907394 3.679974 2.861347 3.395464 11 H 3.705290 3.679908 4.582053 3.177456 4.540315 12 H 2.898544 2.861390 3.177563 3.187389 3.132877 13 H 3.907590 3.395448 4.540365 3.132814 3.715128 14 C 2.522376 3.277222 3.079205 3.392233 4.187851 15 H 3.449828 4.229350 4.004160 4.209227 5.197035 16 H 2.760179 3.658616 2.944580 4.025010 4.396566 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 2.522373 3.449825 2.760175 0.000000 10 C 3.277240 4.229362 3.658643 1.316543 0.000000 11 H 3.079176 4.004138 2.944540 1.076041 2.073984 12 H 3.392268 4.209251 4.025055 2.091021 1.071970 13 H 4.187862 5.197042 4.396586 2.094183 1.074052 14 C 1.570087 2.176706 2.174664 1.506607 2.487377 15 H 2.176706 2.475368 2.485686 2.145417 3.331984 16 H 2.174665 2.485689 3.056011 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 2.735606 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 1.753182 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): 4.6538546 3.4040877 2.2385859 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2309357534 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) = -231.681620374 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.01D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.53D-03 1.38D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.64D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 8.29D-08 3.77D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 4.76D-10 3.60D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 2.73D-12 2.09D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002618341 0.000515193 0.000199994 2 6 -0.009099104 0.000725074 0.000486653 3 1 -0.000199064 0.000243715 0.000034980 4 1 -0.000785836 -0.000136295 0.000017197 5 1 -0.001148270 0.000345495 0.000111458 6 6 0.000617258 -0.001380072 0.001032162 7 1 0.000067279 -0.000040716 0.000291703 8 1 0.000170313 -0.000272420 0.000080128 9 6 0.002618844 0.000515288 -0.000200565 10 6 0.009098776 0.000724747 -0.000486421 11 1 0.000199281 0.000243757 -0.000035120 12 1 0.000785683 -0.000136387 -0.000017094 13 1 0.001148332 0.000345555 -0.000111474 14 6 -0.000617500 -0.001379889 -0.001031860 15 1 -0.000067301 -0.000040708 -0.000291635 16 1 -0.000170352 -0.000272339 -0.000080108 ------------------------------------------------------------------- Cartesian Forces: Max 0.009099104 RMS 0.002004723 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 = 5.34086 # 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 -1.458622 -0.020249 -0.288315 2 6 0 -1.445023 -1.184973 0.325104 3 1 0 -1.923592 0.070692 -1.254501 4 1 0 -0.977908 -1.315190 1.281376 5 1 0 -1.897250 -2.059420 -0.104192 6 6 0 -0.748922 1.203013 0.232462 7 1 0 -1.227213 2.105780 -0.131148 8 1 0 -0.776691 1.224720 1.315724 9 6 0 1.458608 -0.020266 0.288325 10 6 0 1.445031 -1.184982 -0.325108 11 1 0 1.923539 0.070665 1.254531 12 1 0 0.977950 -1.315186 -1.281398 13 1 0 1.897239 -2.059436 0.104196 14 6 0 0.748928 1.202999 -0.232468 15 1 0 1.227231 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 1.072197 3.040667 0.000000 5 H 2.093923 1.073993 2.421008 1.821775 0.000000 6 C 1.507067 2.489099 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 3.749318 9 C 2.973675 3.128733 3.718583 2.932505 3.946391 10 C 3.128763 2.962294 3.713235 2.910048 3.461833 11 H 3.718555 3.713176 4.593001 3.215543 4.580592 12 H 2.932569 2.910087 3.215638 3.223847 3.194757 13 H 3.946409 3.461820 4.580638 3.194703 3.800206 14 C 2.524426 3.290398 3.077180 3.408073 4.202629 15 H 3.451040 4.243527 3.998648 4.229496 5.212151 16 H 2.757193 3.665360 2.937181 4.034179 4.404907 6 7 8 9 10 6 C 0.000000 7 H 1.084419 0.000000 8 H 1.083835 1.752905 0.000000 9 C 2.524424 3.451038 2.757190 0.000000 10 C 3.290416 4.243540 3.665385 1.316453 0.000000 11 H 3.077155 3.998630 2.937147 1.076096 2.073856 12 H 3.408106 4.229519 4.034220 2.090904 1.072198 13 H 4.202641 5.212160 4.404927 2.093924 1.073993 14 C 1.568347 2.174951 2.173680 1.507066 2.489096 15 H 2.174951 2.468418 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 3.041917 2.548070 3.749305 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): 4.6730345 3.3383368 2.2152282 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7161294947 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) = -231.682952583 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.99D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.51D-03 1.39D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.62D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 7.97D-08 3.89D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 4.56D-10 3.47D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 2.57D-12 2.04D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002314643 0.000487670 0.000231202 2 6 -0.007954716 0.000709833 0.000308382 3 1 -0.000144512 0.000219518 0.000024357 4 1 -0.000724890 -0.000114541 0.000018483 5 1 -0.000972152 0.000309458 0.000063922 6 6 0.000554132 -0.001302200 0.001094885 7 1 0.000063106 -0.000042254 0.000298665 8 1 0.000172919 -0.000267545 0.000078494 9 6 0.002315037 0.000487774 -0.000231637 10 6 0.007954435 0.000709595 -0.000308205 11 1 0.000144679 0.000219554 -0.000024458 12 1 0.000724766 -0.000114611 -0.000018404 13 1 0.000972189 0.000309506 -0.000063935 14 6 -0.000554285 -0.001302035 -0.001094660 15 1 -0.000063122 -0.000042243 -0.000298610 16 1 -0.000172944 -0.000267479 -0.000078481 ------------------------------------------------------------------- Cartesian Forces: Max 0.007954716 RMS 0.001762825 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 = 5.65515 # 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 -1.466564 -0.018089 -0.287609 2 6 0 -1.472649 -1.182573 0.326240 3 1 0 -1.929188 0.079936 -1.254294 4 1 0 -1.007889 -1.319850 1.282918 5 1 0 -1.938461 -2.049600 -0.103443 6 6 0 -0.746866 1.198301 0.236587 7 1 0 -1.224962 2.104829 -0.118179 8 1 0 -0.769014 1.213071 1.320153 9 6 0 1.466552 -0.018105 0.287617 10 6 0 1.472656 -1.182583 -0.326242 11 1 0 1.929141 0.079911 1.254320 12 1 0 1.007926 -1.319849 -1.282938 13 1 0 1.938452 -2.049615 0.103446 14 6 0 0.746872 1.198288 -0.236592 15 1 0 1.224979 2.104814 0.118165 16 1 0 0.769020 1.213046 -1.320158 --------------------------------------------------------------------- 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 2.420633 1.822223 0.000000 6 C 1.507432 2.490655 2.207114 2.739348 3.476259 7 H 2.143329 3.326541 2.426291 3.706565 4.215279 8 H 2.141783 2.687393 3.042660 2.544433 3.746900 9 C 2.988989 3.161705 3.730704 2.967831 3.984220 10 C 3.161733 3.016713 3.745368 2.959957 3.526624 11 H 3.730679 3.745314 4.602157 3.253658 4.619164 12 H 2.967888 2.959991 3.253744 3.262993 3.256522 13 H 3.984239 3.526614 4.619208 3.256475 3.882428 14 C 2.526158 3.303264 3.073715 3.424780 4.216339 15 H 3.451924 4.257630 3.991559 4.250962 5.226435 16 H 2.753123 3.670790 2.927218 4.043386 4.410862 6 7 8 9 10 6 C 0.000000 7 H 1.084540 0.000000 8 H 1.083893 1.752690 0.000000 9 C 2.526157 3.451923 2.753122 0.000000 10 C 3.303281 4.257642 3.670813 1.316385 0.000000 11 H 3.073694 3.991543 2.927188 1.076155 2.073752 12 H 3.424811 4.250984 4.043425 2.090817 1.072419 13 H 4.216352 5.226444 4.410881 2.093715 1.073938 14 C 1.566892 2.173468 2.172920 1.507431 2.490653 15 H 2.173468 2.461315 2.493189 2.143329 3.326533 16 H 2.172921 2.493190 3.055617 2.141781 2.687380 11 12 13 14 15 11 H 0.000000 12 H 3.040664 0.000000 13 H 2.420636 1.822224 0.000000 14 C 2.207113 2.739344 3.476258 0.000000 15 H 2.426299 3.706551 4.215275 1.084541 0.000000 16 H 3.042666 2.544408 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): 4.6936316 3.2746674 2.1925458 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2217325516 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) = -231.684124453 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.98D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.49D-03 1.39D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.59D-05 8.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 7.68D-08 4.00D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 4.38D-10 3.35D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 2.43D-12 1.99D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002004265 0.000449588 0.000253584 2 6 -0.006946628 0.000690047 0.000174737 3 1 -0.000095283 0.000195358 0.000016837 4 1 -0.000667122 -0.000094952 0.000017685 5 1 -0.000823134 0.000276887 0.000027042 6 6 0.000509056 -0.001212012 0.001128754 7 1 0.000059692 -0.000045288 0.000300604 8 1 0.000172794 -0.000259712 0.000072789 9 6 0.002004578 0.000449697 -0.000253910 10 6 0.006946381 0.000689882 -0.000174603 11 1 0.000095413 0.000195388 -0.000016908 12 1 0.000667022 -0.000095004 -0.000017627 13 1 0.000823154 0.000276925 -0.000027053 14 6 -0.000509144 -0.001211867 -0.001128589 15 1 -0.000059703 -0.000045275 -0.000300561 16 1 -0.000172811 -0.000259660 -0.000072782 ------------------------------------------------------------------- Cartesian Forces: Max 0.006946628 RMS 0.001547875 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 = 5.96944 # 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 -1.474308 -0.015800 -0.286746 2 6 0 -1.500082 -1.179984 0.327040 3 1 0 -1.933284 0.089327 -1.254492 4 1 0 -1.039141 -1.324337 1.284762 5 1 0 -1.978240 -2.039542 -0.103957 6 6 0 -0.744695 1.193321 0.241340 7 1 0 -1.222708 2.103822 -0.103583 8 1 0 -0.760342 1.200325 1.325153 9 6 0 1.474297 -0.015816 0.286753 10 6 0 1.500088 -1.179995 -0.327042 11 1 0 1.933243 0.089303 1.254515 12 1 0 1.039174 -1.324338 -1.284778 13 1 0 1.978232 -2.039557 0.103961 14 6 0 0.744700 1.193309 -0.241345 15 1 0 1.222725 2.103807 0.103570 16 1 0 0.760348 1.200301 -1.325157 --------------------------------------------------------------------- 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 2.090760 1.072630 3.040682 0.000000 5 H 2.093536 1.073887 2.420297 1.822625 0.000000 6 C 1.507708 2.492094 2.206595 2.741173 3.477394 7 H 2.142346 3.323516 2.426459 3.703171 4.211685 8 H 2.141711 2.685017 3.043794 2.540331 3.744645 9 C 3.003860 3.194345 3.741404 3.004267 4.020962 10 C 3.194371 3.070643 3.776160 3.011052 3.589896 11 H 3.741382 3.776112 4.609246 3.291560 4.655870 12 H 3.004319 3.011083 3.291637 3.304835 3.318229 13 H 4.020980 3.589889 4.655910 3.318188 3.961931 14 C 2.527450 3.315815 3.068688 3.442330 4.229019 15 H 3.452400 4.271639 3.982821 4.273573 5.239903 16 H 2.747888 3.674923 2.914603 4.052609 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 2.527449 3.452400 2.747887 0.000000 10 C 3.315831 4.271651 3.674944 1.316329 0.000000 11 H 3.068670 3.982807 2.914578 1.076218 2.073659 12 H 3.442359 4.273595 4.052644 2.090759 1.072630 13 H 4.229032 5.239913 4.414514 2.093536 1.073887 14 C 1.565657 2.172258 2.172353 1.507708 2.492093 15 H 2.172258 2.454191 2.498219 2.142346 3.323509 16 H 2.172353 2.498220 3.055592 2.141710 2.685006 11 12 13 14 15 11 H 0.000000 12 H 3.040682 0.000000 13 H 2.420298 1.822626 0.000000 14 C 2.206595 2.741171 3.477393 0.000000 15 H 2.426466 3.703159 4.211681 1.084657 0.000000 16 H 3.043799 2.540311 3.744637 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): 4.7155416 3.2132640 2.1706243 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7499092840 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) = -231.685154972 A.U. after 10 cycles Convg = 0.4777D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.97D-02 4.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.47D-03 1.39D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.55D-05 8.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 7.40D-08 4.12D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 4.22D-10 3.23D-06. Inverted reduced A of dimension 220 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001708611 0.000402785 0.000267907 2 6 -0.006059292 0.000667923 0.000079121 3 1 -0.000053228 0.000171374 0.000012628 4 1 -0.000612467 -0.000076962 0.000015142 5 1 -0.000696974 0.000248003 0.000000095 6 6 0.000472630 -0.001115161 0.001130896 7 1 0.000057296 -0.000049502 0.000296562 8 1 0.000169100 -0.000248559 0.000063234 9 6 0.001708866 0.000402896 -0.000268147 10 6 0.006059071 0.000667816 -0.000079021 11 1 0.000053328 0.000171398 -0.000012676 12 1 0.000612386 -0.000077000 -0.000015100 13 1 0.000696982 0.000248032 -0.000000103 14 6 -0.000472672 -0.001115035 -0.001130777 15 1 -0.000057303 -0.000049488 -0.000296529 16 1 -0.000169111 -0.000248519 -0.000063232 ------------------------------------------------------------------- Cartesian Forces: Max 0.006059292 RMS 0.001357302 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 6.28373 # 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 -0.285731 2 6 0 -1.527315 -1.177199 0.327564 3 1 0 -1.935823 0.098754 -1.255075 4 1 0 -1.071596 -1.328597 1.286919 5 1 0 -2.016689 -2.029258 -0.105612 6 6 0 -0.742390 1.188105 0.246663 7 1 0 -1.220444 2.102717 -0.087507 8 1 0 -0.750757 1.186576 1.330629 9 6 0 1.481748 -0.013435 0.285737 10 6 0 1.527320 -1.177210 -0.327565 11 1 0 1.935787 0.098731 1.255094 12 1 0 1.071624 -1.328599 -1.286934 13 1 0 2.016682 -2.029273 0.105616 14 6 0 0.742394 1.188094 -0.246666 15 1 0 1.220460 2.102703 0.087495 16 1 0 0.750762 1.186554 -1.330633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316278 0.000000 3 H 1.076283 2.073567 0.000000 4 H 2.090730 1.072830 3.040716 0.000000 5 H 2.093370 1.073840 2.419967 1.822984 0.000000 6 C 1.507902 2.493455 2.205943 2.743045 3.478414 7 H 2.141405 3.320287 2.427108 3.699340 4.208035 8 H 2.141721 2.682651 3.045259 2.535930 3.742587 9 C 3.018102 3.226539 3.750530 3.041641 4.056569 10 C 3.226562 3.124097 3.805485 3.063305 3.651745 11 H 3.750511 3.805441 4.614142 3.329058 4.690621 12 H 3.041688 3.063333 3.329127 3.349345 3.379959 13 H 4.056587 3.651739 4.690658 3.379923 4.038898 14 C 2.528243 3.328052 3.062090 3.460661 4.240730 15 H 3.452427 4.285517 3.972458 4.297203 5.252573 16 H 2.741514 3.677850 2.899440 4.061841 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 2.528243 3.452427 2.741514 0.000000 10 C 3.328067 4.285528 3.677869 1.316278 0.000000 11 H 3.062074 3.972446 2.899418 1.076283 2.073568 12 H 3.460688 4.297224 4.061873 2.090730 1.072830 13 H 4.240742 5.252582 4.416000 2.093370 1.073840 14 C 1.564595 2.171313 2.171949 1.507902 2.493454 15 H 2.171313 2.447169 2.504070 2.141404 3.320281 16 H 2.171949 2.504070 3.055629 2.141720 2.682642 11 12 13 14 15 11 H 0.000000 12 H 3.040716 0.000000 13 H 2.419968 1.822984 0.000000 14 C 2.205942 2.743044 3.478413 0.000000 15 H 2.427114 3.699330 4.208031 1.084768 0.000000 16 H 3.045263 2.535914 3.742580 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): 4.7387001 3.1541719 2.1494948 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3014516445 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) = -231.686060575 A.U. after 9 cycles Convg = 0.8041D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.96D-02 4.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.45D-03 1.39D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.50D-05 7.92D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 7.14D-08 4.22D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 4.07D-10 3.13D-06. Inverted reduced A of dimension 220 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001440940 0.000348743 0.000274507 2 6 -0.005278110 0.000645100 0.000016187 3 1 -0.000019322 0.000147648 0.000011517 4 1 -0.000560112 -0.000060025 0.000010839 5 1 -0.000590413 0.000222555 -0.000017776 6 6 0.000438245 -0.001015795 0.001100194 7 1 0.000055899 -0.000054370 0.000285973 8 1 0.000161390 -0.000233963 0.000050579 9 6 0.001441141 0.000348853 -0.000274684 10 6 0.005277918 0.000645028 -0.000016113 11 1 0.000019402 0.000147670 -0.000011547 12 1 0.000560043 -0.000060052 -0.000010810 13 1 0.000590412 0.000222576 0.000017769 14 6 -0.000438254 -0.001015683 -0.001100109 15 1 -0.000055904 -0.000054356 -0.000285948 16 1 -0.000161397 -0.000233931 -0.000050579 ------------------------------------------------------------------- Cartesian Forces: Max 0.005278110 RMS 0.001188327 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 = 6.59804 # 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 -0.284576 2 6 0 -1.554357 -1.174204 0.327887 3 1 0 -1.936854 0.108090 -1.255999 4 1 0 -1.105151 -1.332548 1.289398 5 1 0 -2.053952 -2.018752 -0.108217 6 6 0 -0.739953 1.182681 0.252451 7 1 0 -1.218144 2.101469 -0.070206 8 1 0 -0.740415 1.171975 1.336445 9 6 0 1.488860 -0.011010 0.284582 10 6 0 1.554361 -1.174215 -0.327888 11 1 0 1.936823 0.108068 1.256015 12 1 0 1.105176 -1.332551 -1.289411 13 1 0 2.053945 -2.018766 0.108221 14 6 0 0.739958 1.182670 -0.252454 15 1 0 1.218160 2.101455 0.070196 16 1 0 0.740420 1.171956 -1.336448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316228 0.000000 3 H 1.076352 2.073470 0.000000 4 H 2.090727 1.073016 3.040759 0.000000 5 H 2.093206 1.073798 2.419622 1.823302 0.000000 6 C 1.508023 2.494765 2.205162 2.744996 3.479346 7 H 2.140502 3.316859 2.428211 3.695100 4.204312 8 H 2.141800 2.680345 3.046979 2.531379 3.740744 9 C 3.031635 3.258230 3.758070 3.079774 4.091067 10 C 3.258252 3.177132 3.833312 3.116679 3.712333 11 H 3.758053 3.833272 4.616881 3.366020 4.723428 12 H 3.079817 3.116703 3.366082 3.396440 3.441827 13 H 4.091084 3.712328 4.723462 3.441796 4.113594 14 C 2.528544 3.339990 3.054038 3.479663 4.251569 15 H 3.452001 4.299208 3.960607 4.321643 5.264470 16 H 2.734142 3.679739 2.882027 4.071086 4.415617 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 2.528544 3.452001 2.734142 0.000000 10 C 3.340004 4.299219 3.679756 1.316228 0.000000 11 H 3.054024 3.960597 2.882008 1.076352 2.073470 12 H 3.479688 4.321663 4.071115 2.090727 1.073016 13 H 4.251580 5.264479 4.415632 2.093206 1.073798 14 C 1.563670 2.170615 2.171685 1.508023 2.494764 15 H 2.170614 2.440346 2.510644 2.140501 3.316853 16 H 2.171685 2.510644 3.055687 2.141800 2.680338 11 12 13 14 15 11 H 0.000000 12 H 3.040759 0.000000 13 H 2.419622 1.823302 0.000000 14 C 2.205162 2.744996 3.479345 0.000000 15 H 2.428217 3.695090 4.204308 1.084871 0.000000 16 H 3.046983 2.531366 3.740738 1.084046 1.752384 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): 4.7630923 3.0973004 2.1291301 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8757437129 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) = -231.686855130 A.U. after 9 cycles Convg = 0.6171D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.95D-02 4.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.43D-03 1.39D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.45D-05 7.78D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 6.88D-08 4.33D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 3.92D-10 3.04D-06. Inverted reduced A of dimension 220 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001208275 0.000289083 0.000273477 2 6 -0.004589220 0.000622315 -0.000019029 3 1 0.000006237 0.000124285 0.000012862 4 1 -0.000509347 -0.000043915 0.000005371 5 1 -0.000500403 0.000200103 -0.000027627 6 6 0.000401776 -0.000916847 0.001037794 7 1 0.000055122 -0.000059115 0.000268737 8 1 0.000149649 -0.000216011 0.000036019 9 6 0.001208437 0.000289188 -0.000273607 10 6 0.004589053 0.000622265 0.000019084 11 1 -0.000006173 0.000124304 -0.000012879 12 1 0.000509290 -0.000043936 -0.000005351 13 1 0.000500398 0.000200118 0.000027621 14 6 -0.000401766 -0.000916750 -0.001037732 15 1 -0.000055126 -0.000059102 -0.000268718 16 1 -0.000149654 -0.000215986 -0.000036022 ------------------------------------------------------------------- Cartesian Forces: Max 0.004589220 RMS 0.001038078 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 = 6.91234 # 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 -0.283303 2 6 0 -1.581242 -1.170978 0.328104 3 1 0 -1.936524 0.117188 -1.257210 4 1 0 -1.139688 -1.336086 1.292209 5 1 0 -2.090222 -2.008019 -0.111514 6 6 0 -0.737408 1.177072 0.258565 7 1 0 -1.215775 2.100026 -0.052038 8 1 0 -0.729543 1.156724 1.342433 9 6 0 1.495636 -0.008593 0.283308 10 6 0 1.581245 -1.170989 -0.328105 11 1 0 1.936496 0.117168 1.257224 12 1 0 1.139709 -1.336090 -1.292220 13 1 0 2.090216 -2.008033 0.111518 14 6 0 0.737413 1.177062 -0.258568 15 1 0 1.215790 2.100013 0.052029 16 1 0 0.729548 1.156707 -1.342436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316176 0.000000 3 H 1.076423 2.073359 0.000000 4 H 2.090747 1.073187 3.040805 0.000000 5 H 2.093035 1.073761 2.419245 1.823582 0.000000 6 C 1.508082 2.496043 2.204270 2.747037 3.480211 7 H 2.139632 3.313238 2.429725 3.690483 4.200504 8 H 2.141930 2.678144 3.048866 2.526825 3.739119 9 C 3.044472 3.289426 3.764139 3.118502 4.124557 10 C 3.289446 3.229850 3.859707 3.171143 3.771896 11 H 3.764124 3.859672 4.617647 3.402364 4.754401 12 H 3.118540 3.171165 3.402419 3.446002 3.504000 13 H 4.124572 3.771892 4.754431 3.503972 4.186383 14 C 2.528419 3.351662 3.044759 3.499190 4.261677 15 H 3.451157 4.312654 3.947504 4.346619 5.275641 16 H 2.726011 3.680838 2.862832 4.080370 4.413815 6 7 8 9 10 6 C 0.000000 7 H 1.084967 0.000000 8 H 1.084088 1.752367 0.000000 9 C 2.528419 3.451157 2.726011 0.000000 10 C 3.351675 4.312664 3.680854 1.316176 0.000000 11 H 3.044747 3.947494 2.862814 1.076423 2.073359 12 H 3.499213 4.346637 4.080396 2.090747 1.073187 13 H 4.261687 5.275649 4.413829 2.093035 1.073761 14 C 1.562858 2.170129 2.171538 1.508082 2.496043 15 H 2.170129 2.433791 2.517788 2.139632 3.313233 16 H 2.171539 2.517789 3.055728 2.141929 2.678138 11 12 13 14 15 11 H 0.000000 12 H 3.040805 0.000000 13 H 2.419246 1.823582 0.000000 14 C 2.204269 2.747037 3.480211 0.000000 15 H 2.429730 3.690474 4.200500 1.084967 0.000000 16 H 3.048868 2.526814 3.739114 1.084088 1.752367 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): 4.7887542 3.0424381 2.1094479 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4708008325 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) = -231.687550100 A.U. after 9 cycles Convg = 0.5269D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.93D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.41D-03 1.39D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.39D-05 7.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 6.63D-08 4.42D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 3.79D-10 2.95D-06. Inverted reduced A of dimension 220 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001011971 0.000225546 0.000264937 2 6 -0.003979969 0.000599290 -0.000031137 3 1 0.000023714 0.000101504 0.000015813 4 1 -0.000459946 -0.000028644 -0.000000382 5 1 -0.000423638 0.000180342 -0.000030706 6 6 0.000361056 -0.000820029 0.000947171 7 1 0.000054364 -0.000062944 0.000245362 8 1 0.000134295 -0.000195159 0.000021054 9 6 0.001012106 0.000225643 -0.000265033 10 6 0.003979827 0.000599252 0.000031178 11 1 -0.000023663 0.000101521 -0.000015821 12 1 0.000459898 -0.000028661 0.000000393 13 1 0.000423631 0.000180355 0.000030701 14 6 -0.000361037 -0.000819945 -0.000947126 15 1 -0.000054366 -0.000062933 -0.000245350 16 1 -0.000134299 -0.000195137 -0.000021055 ------------------------------------------------------------------- Cartesian Forces: Max 0.003979969 RMS 0.000903810 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 = 7.22666 # 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 -0.006235 -0.281944 2 6 0 -1.608028 -1.167493 0.328333 3 1 0 -1.935024 0.125879 -1.258664 4 1 0 -1.175114 -1.339075 1.295395 5 1 0 -2.125708 -1.997058 -0.115197 6 6 0 -0.734799 1.171300 0.264834 7 1 0 -1.213303 2.098344 -0.033441 8 1 0 -0.718426 1.141064 1.348411 9 6 0 1.502116 -0.006249 0.281948 10 6 0 1.608030 -1.167504 -0.328334 11 1 0 1.934999 0.125859 1.258676 12 1 0 1.175132 -1.339080 -1.295404 13 1 0 2.125702 -1.997072 0.115200 14 6 0 0.734804 1.171290 -0.264837 15 1 0 1.213318 2.098331 0.033432 16 1 0 0.718431 1.141048 -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 2.090789 1.073342 3.040850 0.000000 5 H 2.092854 1.073727 2.418830 1.823826 0.000000 6 C 1.508092 2.497301 2.203291 2.749166 3.481026 7 H 2.138790 3.309437 2.431598 3.685527 4.196604 8 H 2.142087 2.676077 3.050828 2.522393 3.737700 9 C 3.056702 3.320185 3.768935 3.157698 4.157181 10 C 3.320203 3.282413 3.884788 3.226735 3.830716 11 H 3.768922 3.884757 4.616717 3.438050 4.783686 12 H 3.157732 3.226754 3.438099 3.497985 3.566704 13 H 4.157195 3.830713 4.783714 3.566679 4.257649 14 C 2.527984 3.363126 3.034560 3.519097 4.271224 15 H 3.449969 4.325802 3.933464 4.371832 5.286152 16 H 2.717440 3.681474 2.842437 4.089774 4.411084 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 2.527984 3.449969 2.717440 0.000000 10 C 3.363137 4.325811 3.681488 1.316121 0.000000 11 H 3.034550 3.933455 2.842422 1.076493 2.073233 12 H 3.519117 4.371848 4.089797 2.090788 1.073342 13 H 4.271233 5.286159 4.411096 2.092854 1.073727 14 C 1.562141 2.169814 2.171488 1.508092 2.497301 15 H 2.169814 2.427543 2.525305 2.138790 3.309433 16 H 2.171489 2.525306 3.055721 2.142086 2.676072 11 12 13 14 15 11 H 0.000000 12 H 3.040850 0.000000 13 H 2.418830 1.823826 0.000000 14 C 2.203290 2.749166 3.481026 0.000000 15 H 2.431602 3.685520 4.196600 1.085055 0.000000 16 H 3.050830 2.522384 3.737696 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): 4.8157538 2.9892864 2.0903233 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0834474946 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) = -231.688154933 A.U. after 9 cycles Convg = 0.5080D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.92D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.39D-03 1.38D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.32D-05 7.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 6.38D-08 4.51D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 3.66D-10 2.87D-06. Inverted reduced A of dimension 219 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000848719 0.000159319 0.000249697 2 6 -0.003438351 0.000576708 -0.000024751 3 1 0.000034464 0.000079319 0.000019246 4 1 -0.000411583 -0.000014049 -0.000005967 5 1 -0.000358104 0.000162385 -0.000028564 6 6 0.000315639 -0.000726575 0.000834445 7 1 0.000052992 -0.000065091 0.000216928 8 1 0.000116168 -0.000172100 0.000007257 9 6 0.000848829 0.000159408 -0.000249768 10 6 0.003438232 0.000576675 0.000024780 11 1 -0.000034423 0.000079334 -0.000019248 12 1 0.000411542 -0.000014063 0.000005973 13 1 0.000358095 0.000162396 0.000028560 14 6 -0.000315617 -0.000726503 -0.000834410 15 1 -0.000052994 -0.000065082 -0.000216920 16 1 -0.000116171 -0.000172083 -0.000007258 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438351 RMS 0.000783079 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 = 7.54099 # 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 -1.508359 -0.004036 -0.280543 2 6 0 -1.634788 -1.163711 0.328713 3 1 0 -1.932549 0.133960 -1.260342 4 1 0 -1.211359 -1.341344 1.299031 5 1 0 -2.160626 -1.985870 -0.118919 6 6 0 -0.732183 1.165383 0.271071 7 1 0 -1.210709 2.096378 -0.014901 8 1 0 -0.707386 1.125260 1.354196 9 6 0 1.508352 -0.004050 0.280546 10 6 0 1.634789 -1.163722 -0.328713 11 1 0 1.932528 0.133941 1.260353 12 1 0 1.211374 -1.341349 -1.299039 13 1 0 2.160619 -1.985884 0.118922 14 6 0 0.732188 1.165374 -0.271074 15 1 0 1.210724 2.096366 0.014894 16 1 0 0.707391 1.125245 -1.354198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316063 0.000000 3 H 1.076563 2.073091 0.000000 4 H 2.090850 1.073482 3.040893 0.000000 5 H 2.092664 1.073697 2.418376 1.824035 0.000000 6 C 1.508067 2.498539 2.202258 2.751362 3.481801 7 H 2.137967 3.305465 2.433776 3.680266 4.192602 8 H 2.142250 2.674150 3.052787 2.518167 3.736456 9 C 3.068447 3.350591 3.772690 3.197263 4.189103 10 C 3.350607 3.335017 3.908684 3.283543 3.889102 11 H 3.772678 3.908656 4.614404 3.473036 4.811434 12 H 3.197294 3.283560 3.473080 3.552407 3.630217 13 H 4.189116 3.889099 4.811459 3.630196 4.327786 14 C 2.527382 3.374456 3.023788 3.539242 4.280405 15 H 3.448533 4.338608 3.918856 4.396969 5.296089 16 H 2.708793 3.682025 2.821478 4.099425 4.408001 6 7 8 9 10 6 C 0.000000 7 H 1.085136 0.000000 8 H 1.084151 1.752379 0.000000 9 C 2.527382 3.448533 2.708793 0.000000 10 C 3.374467 4.338616 3.682037 1.316063 0.000000 11 H 3.023778 3.918849 2.821465 1.076563 2.073091 12 H 3.539260 4.396984 4.099445 2.090850 1.073482 13 H 4.280413 5.296096 4.408012 2.092664 1.073697 14 C 1.561507 2.169618 2.171516 1.508067 2.498539 15 H 2.169618 2.421616 2.532967 2.137967 3.305461 16 H 2.171516 2.532967 3.055649 2.142250 2.674146 11 12 13 14 15 11 H 0.000000 12 H 3.040893 0.000000 13 H 2.418377 1.824035 0.000000 14 C 2.202257 2.751362 3.481801 0.000000 15 H 2.433780 3.680259 4.192599 1.085136 0.000000 16 H 3.052789 2.518160 3.736453 1.084151 1.752379 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): 4.8441892 2.9375136 2.0716131 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7099579164 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) = -231.688677628 A.U. after 9 cycles Convg = 0.5297D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.91D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.36D-03 1.38D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.25D-05 7.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 6.13D-08 4.59D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 3.53D-10 2.80D-06. Inverted reduced A of dimension 219 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000712334 0.000091808 0.000228633 2 6 -0.002954365 0.000554279 -0.000004655 3 1 0.000040105 0.000057880 0.000022393 4 1 -0.000364561 0.000000111 -0.000010619 5 1 -0.000301594 0.000145634 -0.000022871 6 6 0.000266488 -0.000637036 0.000707427 7 1 0.000050441 -0.000064959 0.000185034 8 1 0.000096450 -0.000147787 -0.000004076 9 6 0.000712419 0.000091890 -0.000228686 10 6 0.002954269 0.000554247 0.000004673 11 1 -0.000040069 0.000057893 -0.000022390 12 1 0.000364525 0.000000098 0.000010620 13 1 0.000301586 0.000145642 0.000022869 14 6 -0.000266464 -0.000636974 -0.000707397 15 1 -0.000050443 -0.000064950 -0.000185028 16 1 -0.000096453 -0.000147775 0.000004072 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954365 RMS 0.000674041 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 = 7.85531 # 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 -1.514393 -0.002068 -0.279157 2 6 0 -1.661600 -1.159586 0.329405 3 1 0 -1.929229 0.141179 -1.262278 4 1 0 -1.248403 -1.342662 1.303255 5 1 0 -2.195156 -1.974472 -0.122307 6 6 0 -0.729630 1.159344 0.277080 7 1 0 -1.207995 2.094097 0.003063 8 1 0 -0.696764 1.109590 1.359612 9 6 0 1.514388 -0.002081 0.279160 10 6 0 1.661600 -1.159597 -0.329405 11 1 0 1.929211 0.141161 1.262287 12 1 0 1.248416 -1.342668 -1.303262 13 1 0 2.195148 -1.974486 0.122311 14 6 0 0.729636 1.159336 -0.277082 15 1 0 1.208009 2.094085 -0.003069 16 1 0 0.696769 1.109577 -1.359615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316004 0.000000 3 H 1.076630 2.072937 0.000000 4 H 2.090927 1.073607 3.040932 0.000000 5 H 2.092467 1.073669 2.417897 1.824213 0.000000 6 C 1.508022 2.499749 2.201208 2.753579 3.482539 7 H 2.137156 3.301320 2.436218 3.674704 4.188492 8 H 2.142398 2.672339 3.054684 2.514165 3.735332 9 C 3.079811 3.380716 3.775586 3.237120 4.220452 10 C 3.380730 3.387874 3.931453 3.341738 3.947338 11 H 3.775576 3.931429 4.610963 3.507227 4.837706 12 H 3.237146 3.341753 3.507265 3.609437 3.694863 13 H 4.220463 3.947335 4.837728 3.694845 4.397113 14 C 2.526762 3.385740 3.012775 3.559508 4.289419 15 H 3.446964 4.351043 3.904064 4.421728 5.305555 16 H 2.700441 3.682906 2.800560 4.109507 4.405170 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 2.526763 3.446964 2.700441 0.000000 10 C 3.385749 4.351050 3.682916 1.316004 0.000000 11 H 3.012767 3.904058 2.800548 1.076630 2.072937 12 H 3.559524 4.421741 4.109525 2.090927 1.073607 13 H 4.289426 5.305561 4.405179 2.092467 1.073669 14 C 1.560946 2.169487 2.171603 1.508022 2.499749 15 H 2.169487 2.416012 2.540530 2.137156 3.301316 16 H 2.171603 2.540531 3.055508 2.142397 2.672336 11 12 13 14 15 11 H 0.000000 12 H 3.040932 0.000000 13 H 2.417898 1.824213 0.000000 14 C 2.201208 2.753579 3.482539 0.000000 15 H 2.436221 3.674698 4.188489 1.085210 0.000000 16 H 3.054686 2.514159 3.735330 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): 4.8741666 2.8868169 2.0531882 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3467591319 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) = -231.689125332 A.U. after 9 cycles Convg = 0.6700D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.90D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.33D-03 1.37D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.18D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 5.89D-08 4.65D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 3.41D-10 2.73D-06. Inverted reduced A of dimension 220 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000596232 0.000024320 0.000203291 2 6 -0.002519410 0.000532478 0.000024364 3 1 0.000042564 0.000037192 0.000024944 4 1 -0.000319945 0.000013620 -0.000014016 5 1 -0.000252329 0.000129439 -0.000015260 6 6 0.000215660 -0.000551600 0.000574656 7 1 0.000046328 -0.000062302 0.000151550 8 1 0.000076400 -0.000123205 -0.000012053 9 6 0.000596302 0.000024396 -0.000203331 10 6 0.002519331 0.000532446 -0.000024352 11 1 -0.000042534 0.000037203 -0.000024938 12 1 0.000319916 0.000013607 0.000014013 13 1 0.000252322 0.000129445 0.000015258 14 6 -0.000215638 -0.000551548 -0.000574631 15 1 -0.000046331 -0.000062294 -0.000151546 16 1 -0.000076404 -0.000123196 0.000012050 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519410 RMS 0.000575439 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 = 8.16962 # 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 -1.520230 -0.000436 -0.277860 2 6 0 -1.688530 -1.155064 0.330602 3 1 0 -1.925054 0.147205 -1.264568 4 1 0 -1.286317 -1.342730 1.308294 5 1 0 -2.229394 -1.962913 -0.124979 6 6 0 -0.727219 1.153217 0.282662 7 1 0 -1.205199 2.091476 0.019911 8 1 0 -0.686917 1.094360 1.364504 9 6 0 1.520225 -0.000449 0.277862 10 6 0 1.688529 -1.155075 -0.330601 11 1 0 1.925039 0.147188 1.264576 12 1 0 1.286327 -1.342737 -1.308299 13 1 0 2.229387 -1.962926 0.124982 14 6 0 0.727225 1.153209 -0.282664 15 1 0 1.205213 2.091465 -0.019917 16 1 0 0.686922 1.094348 -1.364506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315947 0.000000 3 H 1.076696 2.072779 0.000000 4 H 2.091017 1.073721 3.040972 0.000000 5 H 2.092272 1.073642 2.417412 1.824361 0.000000 6 C 1.507967 2.500915 2.200179 2.755770 3.483241 7 H 2.136354 3.296993 2.438907 3.668826 4.184261 8 H 2.142510 2.670598 3.056486 2.510349 3.734262 9 C 3.090823 3.410576 3.777677 3.277222 4.251257 10 C 3.410587 3.441180 3.953001 3.401603 4.005622 11 H 3.777668 3.952979 4.606494 3.540420 4.862376 12 H 3.277245 3.401616 3.540453 3.669476 3.761005 13 H 4.251267 4.005620 4.862395 3.760990 4.465782 14 C 2.526256 3.397071 3.001794 3.579834 4.298450 15 H 3.445377 4.363091 3.889458 4.445848 5.314654 16 H 2.692744 3.684565 2.780196 4.120301 4.403200 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 2.526256 3.445377 2.692744 0.000000 10 C 3.397079 4.363097 3.684574 1.315947 0.000000 11 H 3.001786 3.889452 2.780185 1.076696 2.072779 12 H 3.579847 4.445859 4.120316 2.091017 1.073721 13 H 4.298457 5.314659 4.403208 2.092272 1.073642 14 C 1.560449 2.169368 2.171732 1.507967 2.500916 15 H 2.169368 2.410742 2.547743 2.136354 3.296989 16 H 2.171732 2.547743 3.055311 2.142509 2.670595 11 12 13 14 15 11 H 0.000000 12 H 3.040972 0.000000 13 H 2.417412 1.824361 0.000000 14 C 2.200179 2.755770 3.483241 0.000000 15 H 2.438910 3.668821 4.184258 1.085280 0.000000 16 H 3.056487 2.510344 3.734260 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): 4.9057550 2.8369801 2.0349592 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9909631586 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) = -231.689504897 A.U. after 9 cycles Convg = 0.7978D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.88D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.30D-03 1.37D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.14D-05 6.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 5.64D-08 4.69D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 3.28D-10 2.65D-06. Inverted reduced A of dimension 220 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000493819 -0.000042667 0.000175862 2 6 -0.002127644 0.000512473 0.000057717 3 1 0.000043737 0.000017190 0.000027164 4 1 -0.000278582 0.000026738 -0.000016905 5 1 -0.000209185 0.000113374 -0.000007275 6 6 0.000165866 -0.000470702 0.000444482 7 1 0.000040540 -0.000057101 0.000118351 8 1 0.000057299 -0.000099354 -0.000016228 9 6 0.000493875 -0.000042597 -0.000175893 10 6 0.002127581 0.000512441 -0.000057710 11 1 -0.000043713 0.000017201 -0.000027155 12 1 0.000278557 0.000026726 0.000016900 13 1 0.000209179 0.000113378 0.000007273 14 6 -0.000165847 -0.000470659 -0.000444463 15 1 -0.000040544 -0.000057096 -0.000118347 16 1 -0.000057301 -0.000099346 0.000016226 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127644 RMS 0.000486760 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 = 8.48391 # 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 -1.525804 0.000727 -0.276733 2 6 0 -1.715613 -1.150080 0.332520 3 1 0 -1.919832 0.151608 -1.267384 4 1 0 -1.325242 -1.341164 1.314457 5 1 0 -2.263323 -1.951279 -0.126547 6 6 0 -0.725032 1.147055 0.287619 7 1 0 -1.202403 2.088502 0.035086 8 1 0 -0.678200 1.079905 1.368730 9 6 0 1.525800 0.000715 0.276735 10 6 0 1.715611 -1.150091 -0.332520 11 1 0 1.919819 0.151592 1.267390 12 1 0 1.325249 -1.341171 -1.314461 13 1 0 2.263314 -1.951293 0.126550 14 6 0 0.725038 1.147047 -0.287622 15 1 0 1.202417 2.088492 -0.035091 16 1 0 0.678205 1.079894 -1.368732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315893 0.000000 3 H 1.076760 2.072629 0.000000 4 H 2.091121 1.073826 3.041021 0.000000 5 H 2.092085 1.073615 2.416946 1.824480 0.000000 6 C 1.507911 2.502018 2.199203 2.757876 3.483897 7 H 2.135562 3.292456 2.441862 3.662580 4.179893 8 H 2.142570 2.668855 3.058183 2.506628 3.733168 9 C 3.101389 3.440087 3.778817 3.317521 4.281398 10 C 3.440097 3.495079 3.973014 3.463499 4.064018 11 H 3.778809 3.972996 4.600870 3.572248 4.885059 12 H 3.317540 3.463510 3.572276 3.733137 3.828997 13 H 4.281406 4.064016 4.885075 3.828983 4.533707 14 C 2.525957 3.408540 2.991015 3.600208 4.307652 15 H 3.443885 4.374744 3.875371 4.469103 5.323482 16 H 2.686023 3.687466 2.760758 4.132170 4.402683 6 7 8 9 10 6 C 0.000000 7 H 1.085348 0.000000 8 H 1.084206 1.752331 0.000000 9 C 2.525957 3.443885 2.686023 0.000000 10 C 3.408547 4.374749 3.687474 1.315893 0.000000 11 H 2.991009 3.875367 2.760749 1.076760 2.072629 12 H 3.600220 4.469112 4.132182 2.091121 1.073826 13 H 4.307658 5.323486 4.402689 2.092085 1.073615 14 C 1.560002 2.169218 2.171885 1.507911 2.502018 15 H 2.169218 2.405844 2.554346 2.135561 3.292453 16 H 2.171886 2.554346 3.055084 2.142570 2.668853 11 12 13 14 15 11 H 0.000000 12 H 3.041021 0.000000 13 H 2.416946 1.824480 0.000000 14 C 2.199203 2.757876 3.483898 0.000000 15 H 2.441865 3.662576 4.179891 1.085348 0.000000 16 H 3.058184 2.506624 3.733166 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): 4.9389605 2.7879300 2.0169063 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6411535884 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) = -231.689823295 A.U. after 9 cycles Convg = 0.9693D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.87D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.26D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.10D-05 6.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 5.40D-08 4.71D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 3.16D-10 2.57D-06. Inverted reduced A of dimension 220 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000401281 -0.000108897 0.000148791 2 6 -0.001774525 0.000495908 0.000090798 3 1 0.000045155 -0.000002294 0.000030210 4 1 -0.000241790 0.000039693 -0.000020525 5 1 -0.000171845 0.000097087 -0.000000136 6 6 0.000119838 -0.000394935 0.000323992 7 1 0.000033224 -0.000049582 0.000087105 8 1 0.000040187 -0.000077019 -0.000016694 9 6 0.000401323 -0.000108837 -0.000148812 10 6 0.001774477 0.000495876 -0.000090797 11 1 -0.000045134 -0.000002284 -0.000030197 12 1 0.000241769 0.000039681 0.000020517 13 1 0.000171840 0.000097090 0.000000135 14 6 -0.000119820 -0.000394900 -0.000323976 15 1 -0.000033228 -0.000049576 -0.000087103 16 1 -0.000040190 -0.000077013 0.000016692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774525 RMS 0.000407976 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 = 8.79817 # 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 -1.530971 0.001260 -0.275868 2 6 0 -1.742821 -1.144568 0.335398 3 1 0 -1.913165 0.153842 -1.270955 4 1 0 -1.365384 -1.337492 1.322131 5 1 0 -2.296773 -1.939712 -0.126633 6 6 0 -0.723154 1.140938 0.291758 7 1 0 -1.199734 2.085175 0.048006 8 1 0 -0.670970 1.066608 1.372169 9 6 0 1.530968 0.001249 0.275870 10 6 0 1.742818 -1.144579 -0.335397 11 1 0 1.913154 0.153827 1.270960 12 1 0 1.365389 -1.337500 -1.322134 13 1 0 2.296764 -1.939726 0.126636 14 6 0 0.723160 1.140931 -0.291760 15 1 0 1.199748 2.085165 -0.048011 16 1 0 0.670975 1.066598 -1.372171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315845 0.000000 3 H 1.076824 2.072500 0.000000 4 H 2.091239 1.073928 3.041091 0.000000 5 H 2.091912 1.073587 2.416526 1.824574 0.000000 6 C 1.507857 2.503031 2.198307 2.759845 3.484499 7 H 2.134786 3.287671 2.445135 3.655884 4.175369 8 H 2.142567 2.667032 3.059786 2.502881 3.731970 9 C 3.111251 3.469024 3.778624 3.357938 4.310561 10 C 3.469033 3.549598 3.990912 3.527824 4.122392 11 H 3.778618 3.990897 4.593697 3.602148 4.905065 12 H 3.357953 3.527832 3.602171 3.801218 3.899143 13 H 4.310568 4.122391 4.905078 3.899132 4.600514 14 C 2.525908 3.420219 2.980500 3.620669 4.317132 15 H 3.442587 4.385988 3.862101 4.491300 5.332117 16 H 2.680558 3.692080 2.742471 4.145561 4.404179 6 7 8 9 10 6 C 0.000000 7 H 1.085415 0.000000 8 H 1.084222 1.752278 0.000000 9 C 2.525908 3.442587 2.680558 0.000000 10 C 3.420224 4.385992 3.692086 1.315845 0.000000 11 H 2.980495 3.862097 2.742464 1.076824 2.072500 12 H 3.620679 4.491307 4.145571 2.091239 1.073928 13 H 4.317136 5.332121 4.404184 2.091912 1.073587 14 C 1.559589 2.169000 2.172045 1.507857 2.503031 15 H 2.169000 2.401403 2.560069 2.134786 3.287668 16 H 2.172045 2.560069 3.054867 2.142567 2.667031 11 12 13 14 15 11 H 0.000000 12 H 3.041091 0.000000 13 H 2.416526 1.824574 0.000000 14 C 2.198307 2.759846 3.484499 0.000000 15 H 2.445137 3.655880 4.175367 1.085416 0.000000 16 H 3.059787 2.502878 3.731969 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): 4.9736799 2.7397821 1.9991005 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2978677240 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) = -231.690087897 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.85D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.22D-03 1.35D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.06D-05 6.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 5.16D-08 4.72D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 3.04D-10 2.49D-06. Inverted reduced A of dimension 220 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000317569 -0.000174356 0.000124408 2 6 -0.001459613 0.000484201 0.000120165 3 1 0.000047853 -0.000021516 0.000036197 4 1 -0.000210206 0.000052983 -0.000027444 5 1 -0.000139742 0.000080586 0.000005303 6 6 0.000079770 -0.000324845 0.000218215 7 1 0.000024873 -0.000040283 0.000059070 8 1 0.000025802 -0.000056800 -0.000014079 9 6 0.000317599 -0.000174300 -0.000124422 10 6 0.001459578 0.000484169 -0.000120167 11 1 -0.000047835 -0.000021507 -0.000036182 12 1 0.000210188 0.000052972 0.000027433 13 1 0.000139739 0.000080587 -0.000005303 14 6 -0.000079755 -0.000324817 -0.000218204 15 1 -0.000024877 -0.000040278 -0.000059069 16 1 -0.000025805 -0.000056796 0.000014078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459613 RMS 0.000339926 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 = 9.11237 # 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 -1.535503 0.000974 -0.275353 2 6 0 -1.770039 -1.138470 0.339468 3 1 0 -1.904492 0.153261 -1.275529 4 1 0 -1.406933 -1.331182 1.331717 5 1 0 -2.329401 -1.928415 -0.124888 6 6 0 -0.721669 1.134985 0.294884 7 1 0 -1.197364 2.081511 0.058063 8 1 0 -0.665573 1.054920 1.374709 9 6 0 1.535500 0.000963 0.275354 10 6 0 1.770035 -1.138481 -0.339467 11 1 0 1.904484 0.153247 1.275533 12 1 0 1.406935 -1.331190 -1.331718 13 1 0 2.329391 -1.928429 0.124891 14 6 0 0.721675 1.134979 -0.294886 15 1 0 1.197377 2.081501 -0.058067 16 1 0 0.665579 1.054911 -1.374710 --------------------------------------------------------------------- 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 2.091374 1.074031 3.041195 0.000000 5 H 2.091759 1.073557 2.416174 1.824646 0.000000 6 C 1.507806 2.503930 2.197510 2.761628 3.485029 7 H 2.134043 3.282594 2.448805 3.648642 4.170670 8 H 2.142495 2.665057 3.061318 2.498989 3.730603 9 C 3.119991 3.496999 3.776504 3.398297 4.338220 10 C 3.497006 3.604591 4.005866 3.594873 4.180361 11 H 3.776499 4.005854 4.584345 3.629348 4.921410 12 H 3.398310 3.594880 3.629367 3.874498 3.971564 13 H 4.338226 4.180359 4.921421 3.971555 4.665483 14 C 2.526104 3.432144 2.970216 3.641258 4.326932 15 H 3.441575 4.396795 3.849924 4.512243 5.340604 16 H 2.676589 3.698859 2.725449 4.160948 4.408196 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 2.526104 3.441575 2.676589 0.000000 10 C 3.432148 4.396798 3.698864 1.315805 0.000000 11 H 2.970212 3.849921 2.725444 1.076892 2.072405 12 H 3.641265 4.512249 4.160956 2.091374 1.074031 13 H 4.326936 5.340607 4.408200 2.091759 1.073557 14 C 1.559190 2.168688 2.172191 1.507806 2.503930 15 H 2.168688 2.397555 2.564624 2.134043 3.282592 16 H 2.172191 2.564625 3.054713 2.142495 2.665056 11 12 13 14 15 11 H 0.000000 12 H 3.041195 0.000000 13 H 2.416174 1.824646 0.000000 14 C 2.197510 2.761628 3.485029 0.000000 15 H 2.448807 3.648639 4.170668 1.085487 0.000000 16 H 3.061319 2.498987 3.730602 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): 5.0096552 2.6928677 1.9817104 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9638181095 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) = -231.690306602 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.83D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.17D-03 1.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.01D-05 5.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 4.92D-08 4.69D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.92D-10 2.40D-06. Inverted reduced A of dimension 220 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244937 -0.000238464 0.000104538 2 6 -0.001182727 0.000478548 0.000143056 3 1 0.000052372 -0.000040694 0.000048103 4 1 -0.000184780 0.000067042 -0.000040712 5 1 -0.000113113 0.000063905 0.000008846 6 6 0.000047041 -0.000261142 0.000129996 7 1 0.000016280 -0.000030071 0.000035118 8 1 0.000014401 -0.000039148 -0.000009578 9 6 0.000244955 -0.000238413 -0.000104547 10 6 0.001182702 0.000478517 -0.000143062 11 1 -0.000052356 -0.000040685 -0.000048085 12 1 0.000184764 0.000067032 0.000040698 13 1 0.000113111 0.000063905 -0.000008844 14 6 -0.000047028 -0.000261120 -0.000129990 15 1 -0.000016283 -0.000030066 -0.000035117 16 1 -0.000014403 -0.000039146 0.000009579 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182727 RMS 0.000283692 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 = 9.42649 # 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 -1.539128 -0.000322 -0.275254 2 6 0 -1.797031 -1.131757 0.344910 3 1 0 -1.893222 0.149206 -1.281294 4 1 0 -1.449947 -1.321727 1.343519 5 1 0 -2.360700 -1.917649 -0.121042 6 6 0 -0.720652 1.129348 0.296826 7 1 0 -1.195482 2.077550 0.064665 8 1 0 -0.662320 1.045336 1.376258 9 6 0 1.539126 -0.000333 0.275255 10 6 0 1.797027 -1.131768 -0.344909 11 1 0 1.893215 0.149192 1.281297 12 1 0 1.449947 -1.321735 -1.343520 13 1 0 2.360690 -1.917663 0.121045 14 6 0 0.720658 1.129342 -0.296827 15 1 0 1.195496 2.077541 -0.064668 16 1 0 0.662326 1.045328 -1.376259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315775 0.000000 3 H 1.076967 2.072356 0.000000 4 H 2.091528 1.074139 3.041345 0.000000 5 H 2.091628 1.073527 2.415908 1.824701 0.000000 6 C 1.507757 2.504695 2.196829 2.763187 3.485479 7 H 2.133352 3.277202 2.452949 3.640783 4.165794 8 H 2.142355 2.662889 3.062801 2.494877 3.729032 9 C 3.127093 3.523481 3.771766 3.438288 4.363691 10 C 3.523486 3.659659 4.016920 3.664658 4.237266 11 H 3.771762 4.016911 4.572087 3.652973 4.932969 12 H 3.438298 3.664663 3.652987 3.953424 4.046059 13 H 4.363695 4.237265 4.932978 4.046053 4.727593 14 C 2.526507 3.444293 2.960103 3.661967 4.337029 15 H 3.440934 4.407104 3.839118 4.531708 5.348949 16 H 2.674321 3.708175 2.709774 4.178737 4.415143 6 7 8 9 10 6 C 0.000000 7 H 1.085564 0.000000 8 H 1.084267 1.752143 0.000000 9 C 2.526507 3.440934 2.674321 0.000000 10 C 3.444297 4.407107 3.708179 1.315775 0.000000 11 H 2.960100 3.839116 2.709770 1.076967 2.072356 12 H 3.661973 4.531713 4.178743 2.091528 1.074139 13 H 4.337032 5.348951 4.415146 2.091628 1.073527 14 C 1.558782 2.168265 2.172303 1.507757 2.504695 15 H 2.168264 2.394473 2.567722 2.133351 3.277200 16 H 2.172303 2.567722 3.054675 2.142355 2.662889 11 12 13 14 15 11 H 0.000000 12 H 3.041345 0.000000 13 H 2.415908 1.824701 0.000000 14 C 2.196829 2.763187 3.485479 0.000000 15 H 2.452950 3.640781 4.165792 1.085564 0.000000 16 H 3.062801 2.494876 3.729032 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): 5.0464378 2.6477222 1.9649863 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6435363397 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) = -231.690487749 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.80D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.11D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 9.55D-06 5.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 4.67D-08 4.65D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.79D-10 2.31D-06. Inverted reduced A of dimension 220 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186701 -0.000299751 0.000089982 2 6 -0.000945170 0.000479358 0.000158397 3 1 0.000058905 -0.000059779 0.000069034 4 1 -0.000165804 0.000082053 -0.000063819 5 1 -0.000091835 0.000047809 0.000011064 6 6 0.000022108 -0.000204877 0.000060487 7 1 0.000008593 -0.000020370 0.000015882 8 1 0.000005792 -0.000024460 -0.000005098 9 6 0.000186710 -0.000299706 -0.000089985 10 6 0.000945154 0.000479330 -0.000158404 11 1 -0.000058891 -0.000059771 -0.000069013 12 1 0.000165791 0.000082043 0.000063802 13 1 0.000091834 0.000047806 -0.000011061 14 6 -0.000022097 -0.000204860 -0.000060486 15 1 -0.000008595 -0.000020366 -0.000015880 16 1 -0.000005794 -0.000024458 0.000005099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945170 RMS 0.000240611 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 = 9.74052 # 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 -1.541606 -0.002764 -0.275587 2 6 0 -1.823466 -1.124453 0.351770 3 1 0 -1.878955 0.141204 -1.288257 4 1 0 -1.494221 -1.308811 1.357569 5 1 0 -2.390120 -1.907675 -0.114990 6 6 0 -0.720149 1.124180 0.297477 7 1 0 -1.194254 2.073354 0.067401 8 1 0 -0.661390 1.038275 1.376774 9 6 0 1.541604 -0.002775 0.275587 10 6 0 1.823461 -1.124464 -0.351769 11 1 0 1.878951 0.141191 1.288258 12 1 0 1.494219 -1.308820 -1.357569 13 1 0 2.390110 -1.907689 0.114993 14 6 0 0.720155 1.124175 -0.297478 15 1 0 1.194267 2.073345 -0.067404 16 1 0 0.661396 1.038268 -1.376776 --------------------------------------------------------------------- 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 2.091698 1.074254 3.041539 0.000000 5 H 2.091519 1.073499 2.415729 1.824748 0.000000 6 C 1.507713 2.505316 2.196276 2.764495 3.485840 7 H 2.132736 3.271504 2.457606 3.632293 4.160764 8 H 2.142158 2.660535 3.064244 2.490540 3.727263 9 C 3.132088 3.547910 3.763850 3.477449 4.386303 10 C 3.547913 3.714168 4.023284 3.736688 4.292290 11 H 3.763847 4.023277 4.556346 3.672274 4.938818 12 H 3.477456 3.736692 3.672285 4.037667 4.121980 13 H 4.386306 4.292289 4.938825 4.121975 4.785759 14 C 2.527060 3.456567 2.950127 3.682671 4.347324 15 H 3.440722 4.416823 3.829928 4.549450 5.357109 16 H 2.673870 3.720184 2.695541 4.199060 4.425204 6 7 8 9 10 6 C 0.000000 7 H 1.085652 0.000000 8 H 1.084304 1.752082 0.000000 9 C 2.527060 3.440722 2.673870 0.000000 10 C 3.456569 4.416825 3.720186 1.315753 0.000000 11 H 2.950124 3.829926 2.695538 1.077048 2.072354 12 H 3.682675 4.549454 4.199065 2.091698 1.074254 13 H 4.347326 5.357111 4.425206 2.091519 1.073499 14 C 1.558347 2.167727 2.172365 1.507713 2.505316 15 H 2.167727 2.392321 2.569141 2.132736 3.271503 16 H 2.172365 2.569141 3.054800 2.142158 2.660534 11 12 13 14 15 11 H 0.000000 12 H 3.041539 0.000000 13 H 2.415729 1.824748 0.000000 14 C 2.196275 2.764495 3.485840 0.000000 15 H 2.457607 3.632292 4.160763 1.085652 0.000000 16 H 3.064244 2.490539 3.727263 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): 5.0834765 2.6049779 1.9492046 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3425331494 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) = -231.690639684 A.U. after 10 cycles Convg = 0.2175D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.78D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.04D-03 1.29D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 8.98D-06 5.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 4.49D-08 4.59D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.66D-10 2.21D-06. Inverted reduced A of dimension 219 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145446 -0.000354082 0.000080278 2 6 -0.000748003 0.000483835 0.000166383 3 1 0.000066926 -0.000077779 0.000100144 4 1 -0.000153145 0.000097166 -0.000097493 5 1 -0.000075037 0.000033522 0.000013081 6 6 0.000004333 -0.000156514 0.000009364 7 1 0.000003191 -0.000013159 0.000001746 8 1 -0.000000512 -0.000013003 -0.000003046 9 6 0.000145448 -0.000354042 -0.000080278 10 6 0.000747994 0.000483810 -0.000166393 11 1 -0.000066913 -0.000077771 -0.000100122 12 1 0.000153133 0.000097158 0.000097475 13 1 0.000075038 0.000033518 -0.000013076 14 6 -0.000004324 -0.000156502 -0.000009367 15 1 -0.000003192 -0.000013156 -0.000001744 16 1 0.000000510 -0.000013002 0.000003048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748003 RMS 0.000211056 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 = 10.05452 # 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 -1.542821 -0.006377 -0.276287 2 6 0 -1.849015 -1.116635 0.359901 3 1 0 -1.861657 0.129169 -1.296181 4 1 0 -1.539330 -1.292459 1.373536 5 1 0 -2.417247 -1.898668 -0.106879 6 6 0 -0.720149 1.119588 0.296861 7 1 0 -1.193751 2.068994 0.066237 8 1 0 -0.662728 1.033918 1.376299 9 6 0 1.542820 -0.006387 0.276287 10 6 0 1.849009 -1.116646 -0.359900 11 1 0 1.861654 0.129157 1.296182 12 1 0 1.539326 -1.292469 -1.373536 13 1 0 2.417236 -1.898682 0.106881 14 6 0 0.720155 1.119583 -0.296862 15 1 0 1.193764 2.068985 -0.066239 16 1 0 0.662734 1.033911 -1.376300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315736 0.000000 3 H 1.077131 2.072388 0.000000 4 H 2.091874 1.074372 3.041761 0.000000 5 H 2.091431 1.073474 2.415624 1.824789 0.000000 6 C 1.507675 2.505795 2.195849 2.765548 3.486118 7 H 2.132214 3.265553 2.462763 3.623233 4.155629 8 H 2.141919 2.658048 3.065640 2.486055 3.725347 9 C 3.134728 3.569900 3.752532 3.515335 4.405641 10 C 3.569902 3.767425 4.024639 3.810059 4.344712 11 H 3.752529 4.024634 4.536892 3.686958 4.938587 12 H 3.515340 3.810062 3.686966 4.126079 4.198377 13 H 4.405643 4.344711 4.938592 4.198373 4.839206 14 C 2.527700 3.468810 2.940291 3.703167 4.357662 15 H 3.440951 4.425864 3.822465 4.565310 5.365009 16 H 2.675201 3.734719 2.682821 4.221692 4.438213 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 2.527700 3.440951 2.675201 0.000000 10 C 3.468811 4.425865 3.734720 1.315736 0.000000 11 H 2.940289 3.822464 2.682818 1.077131 2.072388 12 H 3.703170 4.565313 4.221695 2.091874 1.074372 13 H 4.357664 5.365010 4.438214 2.091431 1.073474 14 C 1.557877 2.167085 2.172365 1.507675 2.505795 15 H 2.167085 2.391187 2.568821 2.132214 3.265553 16 H 2.172366 2.568821 3.055103 2.141919 2.658048 11 12 13 14 15 11 H 0.000000 12 H 3.041761 0.000000 13 H 2.415624 1.824789 0.000000 14 C 2.195849 2.765549 3.486118 0.000000 15 H 2.462763 3.623232 4.155628 1.085752 0.000000 16 H 3.065640 2.486054 3.725347 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): 5.1202942 2.5651381 1.9345647 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0652871903 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) = -231.690770015 A.U. after 10 cycles Convg = 0.2475D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.75D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.96D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 8.38D-06 4.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 4.55D-08 4.52D-05. 38 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.52D-10 2.18D-06. Inverted reduced A of dimension 218 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119977 -0.000396699 0.000074205 2 6 -0.000591466 0.000487878 0.000168585 3 1 0.000075162 -0.000093049 0.000138822 4 1 -0.000144856 0.000110721 -0.000139005 5 1 -0.000061693 0.000022375 0.000015895 6 6 -0.000007673 -0.000116414 -0.000025131 7 1 0.000000973 -0.000010037 -0.000007362 8 1 -0.000005201 -0.000004785 -0.000005023 9 6 0.000119977 -0.000396703 -0.000074219 10 6 0.000591454 0.000487885 -0.000168590 11 1 -0.000075144 -0.000093045 -0.000138792 12 1 0.000144851 0.000110709 0.000138995 13 1 0.000061696 0.000022371 -0.000015891 14 6 0.000007663 -0.000116404 0.000025115 15 1 -0.000000964 -0.000010023 0.000007356 16 1 0.000005199 -0.000004779 0.000005041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591466 RMS 0.000193511 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 = 10.36854 # 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 -1.542831 -0.011055 -0.277225 2 6 0 -1.873496 -1.108406 0.368999 3 1 0 -1.841679 0.113458 -1.304633 4 1 0 -1.584779 -1.273035 1.390789 5 1 0 -2.442002 -1.890636 -0.097068 6 6 0 -0.720582 1.115579 0.295141 7 1 0 -1.193927 2.064519 0.061580 8 1 0 -0.666027 1.032104 1.374960 9 6 0 1.542830 -0.011065 0.277225 10 6 0 1.873491 -1.108418 -0.368998 11 1 0 1.841677 0.113447 1.304633 12 1 0 1.584774 -1.273045 -1.390788 13 1 0 2.441992 -1.890650 0.097071 14 6 0 0.720589 1.115574 -0.295142 15 1 0 1.193940 2.064511 -0.061582 16 1 0 0.666033 1.032098 -1.374961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315722 0.000000 3 H 1.077209 2.072440 0.000000 4 H 2.092038 1.074484 3.041983 0.000000 5 H 2.091361 1.073453 2.415573 1.824824 0.000000 6 C 1.507647 2.506148 2.195536 2.766362 3.486322 7 H 2.131791 3.259414 2.468351 3.613700 4.150435 8 H 2.141654 2.655508 3.066966 2.481536 3.723354 9 C 3.135079 3.589411 3.738005 3.551694 4.421739 10 C 3.589412 3.818973 4.021303 3.883758 4.394234 11 H 3.738004 4.021299 4.513909 3.697344 4.932649 12 H 3.551698 3.883760 3.697350 4.217018 4.274349 13 H 4.421741 4.394234 4.932652 4.274347 4.887851 14 C 2.528376 3.480869 2.930618 3.723243 4.367896 15 H 3.441568 4.434182 3.816643 4.579287 5.372572 16 H 2.678110 3.751315 2.671603 4.246076 4.453680 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 3.441568 2.678110 0.000000 10 C 3.480870 4.434183 3.751316 1.315722 0.000000 11 H 2.930617 3.816642 2.671602 1.077209 2.072440 12 H 3.723245 4.579289 4.246078 2.092038 1.074483 13 H 4.367897 5.372572 4.453681 2.091361 1.073453 14 C 1.557372 2.166361 2.172305 1.507647 2.506148 15 H 2.166361 2.391041 2.566904 2.131791 3.259413 16 H 2.172306 2.566904 3.055561 2.141654 2.655508 11 12 13 14 15 11 H 0.000000 12 H 3.041983 0.000000 13 H 2.415573 1.824824 0.000000 14 C 2.195536 2.766362 3.486322 0.000000 15 H 2.468351 3.613699 4.150435 1.085861 0.000000 16 H 3.066966 2.481535 3.723354 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): 5.1567454 2.5283442 1.9210986 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8135257225 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) = -231.690884876 A.U. after 10 cycles Convg = 0.2637D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.72D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.88D-03 1.24D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 7.77D-06 4.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 4.62D-08 4.43D-05. 38 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.52D-10 2.18D-06. Inverted reduced A of dimension 218 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107017 -0.000424574 0.000070909 2 6 -0.000471829 0.000487897 0.000166062 3 1 0.000081619 -0.000103916 0.000179015 4 1 -0.000138843 0.000120579 -0.000181499 5 1 -0.000050915 0.000014932 0.000019612 6 6 -0.000015504 -0.000084567 -0.000046103 7 1 0.000001642 -0.000010930 -0.000012224 8 1 -0.000008738 0.000000571 -0.000010642 9 6 0.000107017 -0.000424592 -0.000070924 10 6 0.000471818 0.000487916 -0.000166066 11 1 -0.000081603 -0.000103914 -0.000178986 12 1 0.000138839 0.000120569 0.000181490 13 1 0.000050919 0.000014926 -0.000019605 14 6 0.000015490 -0.000084561 0.000046083 15 1 -0.000001633 -0.000010914 0.000012217 16 1 0.000008738 0.000000578 0.000010662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487916 RMS 0.000184214 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 = 10.68265 # 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 -1.541825 -0.016615 -0.278240 2 6 0 -1.896933 -1.099854 0.378710 3 1 0 -1.819580 0.094699 -1.313122 4 1 0 -1.630226 -1.251084 1.408624 5 1 0 -2.464639 -1.883436 -0.086020 6 6 0 -0.721344 1.112072 0.292566 7 1 0 -1.194649 2.059949 0.054129 8 1 0 -0.670834 1.032414 1.372935 9 6 0 1.541824 -0.016625 0.278241 10 6 0 1.896927 -1.099866 -0.378709 11 1 0 1.819578 0.094688 1.313123 12 1 0 1.630221 -1.251095 -1.408623 13 1 0 2.464628 -1.883450 0.086023 14 6 0 0.721350 1.112067 -0.292567 15 1 0 1.194661 2.059941 -0.054132 16 1 0 0.670840 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 2.092185 1.074582 3.042185 0.000000 5 H 2.091304 1.073436 2.415553 1.824849 0.000000 6 C 1.507629 2.506402 2.195315 2.766977 3.486470 7 H 2.131460 3.253139 2.474293 3.603793 4.145214 8 H 2.141371 2.652992 3.068197 2.477109 3.721353 9 C 3.133459 3.606734 3.720735 3.586581 4.435022 10 C 3.606735 3.868727 4.014042 3.957049 4.441048 11 H 3.720734 4.014039 4.487832 3.704238 4.921900 12 H 3.586583 3.957050 3.704241 4.308990 4.349369 13 H 4.435023 4.441047 4.921902 4.349367 4.932269 14 C 2.529050 3.492652 2.921112 3.742786 4.377925 15 H 3.442480 4.441803 3.812202 4.591572 5.379751 16 H 2.682294 3.769385 2.661779 4.271572 4.470965 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 3.442480 2.682293 0.000000 10 C 3.492652 4.441803 3.769386 1.315710 0.000000 11 H 2.921111 3.812201 2.661778 1.077274 2.072495 12 H 3.742787 4.591573 4.271573 2.092185 1.074582 13 H 4.377926 5.379751 4.470966 2.091304 1.073436 14 C 1.556839 2.165578 2.172193 1.507629 2.506402 15 H 2.165578 2.391761 2.563670 2.131460 3.253138 16 H 2.172193 2.563671 3.056126 2.141371 2.652992 11 12 13 14 15 11 H 0.000000 12 H 3.042185 0.000000 13 H 2.415553 1.824849 0.000000 14 C 2.195314 2.766977 3.486470 0.000000 15 H 2.474293 3.603792 4.145214 1.085974 0.000000 16 H 3.068197 2.477109 3.721353 1.084479 1.751987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1930565 2.4943487 1.9086672 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5856958825 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) = -231.690988634 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.69D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.79D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 7.15D-06 3.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 4.71D-08 4.35D-05. 38 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.58D-10 2.17D-06. Inverted reduced A of dimension 218 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101965 -0.000439043 0.000069850 2 6 -0.000383217 0.000483367 0.000159983 3 1 0.000085000 -0.000109898 0.000215278 4 1 -0.000132690 0.000126011 -0.000219608 5 1 -0.000042313 0.000010716 0.000023612 6 6 -0.000020477 -0.000060546 -0.000057321 7 1 0.000003980 -0.000014325 -0.000014091 8 1 -0.000011273 0.000003713 -0.000017893 9 6 0.000101964 -0.000439068 -0.000069864 10 6 0.000383206 0.000483393 -0.000159988 11 1 -0.000084986 -0.000109897 -0.000215252 12 1 0.000132688 0.000126002 0.000219602 13 1 0.000042319 0.000010708 -0.000023604 14 6 0.000020461 -0.000060543 0.000057299 15 1 -0.000003971 -0.000014309 0.000014084 16 1 0.000011274 0.000003720 0.000017914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483393 RMS 0.000179375 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 = 10.99684 # 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 -1.540037 -0.022866 -0.279188 2 6 0 -1.919484 -1.091033 0.388724 3 1 0 -1.795928 0.073549 -1.321229 4 1 0 -1.675504 -1.227136 1.426439 5 1 0 -2.485590 -1.876848 -0.074149 6 6 0 -0.722327 1.108943 0.289389 7 1 0 -1.195758 2.055273 0.044626 8 1 0 -0.676694 1.034346 1.370402 9 6 0 1.540037 -0.022875 0.279188 10 6 0 1.919478 -1.091044 -0.388723 11 1 0 1.795927 0.073539 1.321229 12 1 0 1.675498 -1.227147 -1.426438 13 1 0 2.485579 -1.876863 0.074151 14 6 0 0.722333 1.108938 -0.289391 15 1 0 1.195771 2.055265 -0.044628 16 1 0 0.676700 1.034340 -1.370403 --------------------------------------------------------------------- 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 2.092314 1.074664 3.042361 0.000000 5 H 2.091258 1.073421 2.415551 1.824864 0.000000 6 C 1.507621 2.506580 2.195165 2.767434 3.486574 7 H 2.131207 3.246755 2.480523 3.593573 4.139969 8 H 2.141075 2.650557 3.069315 2.472865 3.719392 9 C 3.130277 3.622326 3.701255 3.620239 4.446091 10 C 3.622326 3.916894 4.003759 4.029545 4.485651 11 H 3.701254 4.003758 4.459149 3.708592 4.907390 12 H 3.620240 4.029546 3.708595 4.400922 4.423285 13 H 4.446092 4.485651 4.907391 4.423283 4.973380 14 C 2.529704 3.504128 2.911763 3.761773 4.387712 15 H 3.443587 4.448797 3.808828 4.602436 5.386539 16 H 2.687445 3.788392 2.653192 4.297611 4.489473 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 2.529704 3.443587 2.687445 0.000000 10 C 3.504128 4.448798 3.788392 1.315700 0.000000 11 H 2.911762 3.808827 2.653191 1.077323 2.072548 12 H 3.761774 4.602436 4.297612 2.092314 1.074664 13 H 4.387712 5.386539 4.489473 2.091258 1.073421 14 C 1.556287 2.164761 2.172039 1.507621 2.506580 15 H 2.164761 2.393194 2.559436 2.131207 3.246755 16 H 2.172039 2.559436 3.056745 2.141075 2.650557 11 12 13 14 15 11 H 0.000000 12 H 3.042361 0.000000 13 H 2.415551 1.824864 0.000000 14 C 2.195165 2.767434 3.486574 0.000000 15 H 2.480523 3.593573 4.139969 1.086088 0.000000 16 H 3.069315 2.472865 3.719392 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): 5.2296991 2.4626865 1.8970437 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3783311192 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) = -231.691084095 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.65D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.70D-03 1.18D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 6.55D-06 3.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 4.81D-08 4.26D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.65D-10 2.15D-06. Inverted reduced A of dimension 219 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101770 -0.000443758 0.000070863 2 6 -0.000317713 0.000475703 0.000150980 3 1 0.000085006 -0.000111562 0.000245089 4 1 -0.000125393 0.000127273 -0.000250737 5 1 -0.000035579 0.000008693 0.000027146 6 6 -0.000023354 -0.000043252 -0.000062197 7 1 0.000006755 -0.000018466 -0.000014173 8 1 -0.000012911 0.000005365 -0.000024844 9 6 0.000101769 -0.000443789 -0.000070876 10 6 0.000317702 0.000475735 -0.000150985 11 1 -0.000084994 -0.000111563 -0.000245066 12 1 0.000125392 0.000127265 0.000250734 13 1 0.000035586 0.000008684 -0.000027137 14 6 0.000023337 -0.000043251 0.000062172 15 1 -0.000006745 -0.000018450 0.000014166 16 1 0.000012912 0.000005373 0.000024866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475735 RMS 0.000176380 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 = 11.31110 # 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 -1.537686 -0.029644 -0.279952 2 6 0 -1.941361 -1.081967 0.398810 3 1 0 -1.771204 0.050568 -1.328635 4 1 0 -1.720571 -1.201622 1.443789 5 1 0 -2.505310 -1.870651 -0.061777 6 6 0 -0.723444 1.106065 0.285823 7 1 0 -1.197116 2.050469 0.033705 8 1 0 -0.683227 1.037444 1.367509 9 6 0 1.537686 -0.029653 0.279952 10 6 0 1.941355 -1.081979 -0.398809 11 1 0 1.771203 0.050559 1.328636 12 1 0 1.720565 -1.201633 -1.443788 13 1 0 2.505300 -1.870666 0.061779 14 6 0 0.723451 1.106060 -0.285824 15 1 0 1.197129 2.050461 -0.033707 16 1 0 0.683233 1.037439 -1.367510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315696 0.000000 3 H 1.077358 2.072597 0.000000 4 H 2.092430 1.074731 3.042513 0.000000 5 H 2.091221 1.073407 2.415559 1.824869 0.000000 6 C 1.507623 2.506705 2.195074 2.767773 3.486648 7 H 2.131018 3.240271 2.486996 3.583076 4.134691 8 H 2.140772 2.648241 3.070311 2.468870 3.717508 9 C 3.125925 3.636655 3.680047 3.652980 4.455544 10 C 3.636656 3.963797 3.991282 4.101120 4.528624 11 H 3.680046 3.991281 4.428288 3.711294 4.890078 12 H 3.652981 4.101121 3.711296 4.492162 4.496172 13 H 4.455545 4.528624 4.890079 4.496171 5.012133 14 C 2.530336 3.515311 2.902554 3.780238 4.397261 15 H 3.444806 4.455255 3.806233 4.612159 5.392955 16 H 2.693312 3.807921 2.645692 4.323780 4.508740 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 2.530336 3.444806 2.693312 0.000000 10 C 3.515311 4.455255 3.807922 1.315696 0.000000 11 H 2.902554 3.806233 2.645692 1.077358 2.072597 12 H 3.780239 4.612159 4.323780 2.092430 1.074731 13 H 4.397262 5.392955 4.508740 2.091221 1.073407 14 C 1.555727 2.163928 2.171857 1.507623 2.506705 15 H 2.163928 2.395194 2.554476 2.131018 3.240270 16 H 2.171857 2.554476 3.057375 2.140772 2.648241 11 12 13 14 15 11 H 0.000000 12 H 3.042513 0.000000 13 H 2.415559 1.824869 0.000000 14 C 2.195074 2.767773 3.486648 0.000000 15 H 2.486996 3.583076 4.134691 1.086198 0.000000 16 H 3.070311 2.468870 3.717508 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): 5.2672108 2.4328544 1.8859886 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1873699490 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) = -231.691172915 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.62D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.61D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 6.78D-06 3.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 4.91D-08 4.17D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.73D-10 2.12D-06. Inverted reduced A of dimension 219 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104451 -0.000442370 0.000073649 2 6 -0.000267430 0.000466593 0.000139500 3 1 0.000082030 -0.000109966 0.000268377 4 1 -0.000116704 0.000125305 -0.000274975 5 1 -0.000030444 0.000007927 0.000029834 6 6 -0.000024733 -0.000031252 -0.000063141 7 1 0.000009251 -0.000022276 -0.000013283 8 1 -0.000013777 0.000006036 -0.000030516 9 6 0.000104445 -0.000442362 -0.000073644 10 6 0.000267427 0.000466598 -0.000139505 11 1 -0.000082027 -0.000109965 -0.000268366 12 1 0.000116698 0.000125308 0.000274962 13 1 0.000030454 0.000007913 -0.000029822 14 6 0.000024735 -0.000031252 0.000063126 15 1 -0.000009250 -0.000022274 0.000013286 16 1 0.000013779 0.000006038 0.000030520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466598 RMS 0.000173908 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 = 11.62538 # 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 -1.534945 -0.036831 -0.280456 2 6 0 -1.962750 -1.072665 0.408813 3 1 0 -1.745763 0.026169 -1.335129 4 1 0 -1.765435 -1.174846 1.460380 5 1 0 -2.524179 -1.864666 -0.049122 6 6 0 -0.724634 1.103336 0.282021 7 1 0 -1.198620 2.045513 0.021835 8 1 0 -0.690160 1.041360 1.364365 9 6 0 1.534945 -0.036840 0.280456 10 6 0 1.962744 -1.072678 -0.408812 11 1 0 1.745763 0.026160 1.335129 12 1 0 1.765428 -1.174858 -1.460379 13 1 0 2.524168 -1.864681 0.049124 14 6 0 0.724640 1.103331 -0.282023 15 1 0 1.198632 2.045506 -0.021837 16 1 0 0.690166 1.041354 -1.364366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315698 0.000000 3 H 1.077381 2.072645 0.000000 4 H 2.092538 1.074787 3.042646 0.000000 5 H 2.091191 1.073393 2.415575 1.824868 0.000000 6 C 1.507636 2.506789 2.195033 2.768015 3.486697 7 H 2.130880 3.233680 2.493686 3.572311 4.129364 8 H 2.140465 2.646066 3.071185 2.465158 3.715718 9 C 3.120713 3.650107 3.657476 3.685076 4.463862 10 C 3.650107 4.009740 3.977254 4.171766 4.570460 11 H 3.657476 3.977253 4.395569 3.713033 4.870706 12 H 3.685077 4.171767 3.713034 4.582339 4.568174 13 H 4.463862 4.570460 4.870707 4.568174 5.049303 14 C 2.530948 3.526228 2.893476 3.798227 4.406595 15 H 3.446078 4.461254 3.804197 4.620966 5.399029 16 H 2.699715 3.827689 2.639167 4.349794 4.528447 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 2.530948 3.446078 2.699715 0.000000 10 C 3.526228 4.461254 3.827689 1.315698 0.000000 11 H 2.893476 3.804197 2.639167 1.077381 2.072645 12 H 3.798228 4.620966 4.349794 2.092538 1.074787 13 H 4.406595 5.399029 4.528447 2.091191 1.073393 14 C 1.555166 2.163091 2.171656 1.507636 2.506789 15 H 2.163091 2.397649 2.549000 2.130880 3.233680 16 H 2.171656 2.549000 3.057984 2.140465 2.646066 11 12 13 14 15 11 H 0.000000 12 H 3.042646 0.000000 13 H 2.415575 1.824867 0.000000 14 C 2.195033 2.768015 3.486697 0.000000 15 H 2.493686 3.572311 4.129364 1.086305 0.000000 16 H 3.071185 2.465158 3.715718 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): 5.3060757 2.4044353 1.8753064 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0093550621 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) = -231.691255943 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.59D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.52D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 7.23D-06 4.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 5.00D-08 4.08D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.80D-10 2.09D-06. Inverted reduced A of dimension 219 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109213 -0.000437178 0.000077667 2 6 -0.000225945 0.000456603 0.000125887 3 1 0.000076744 -0.000106013 0.000286431 4 1 -0.000106843 0.000120952 -0.000293668 5 1 -0.000026516 0.000007774 0.000031635 6 6 -0.000025063 -0.000022873 -0.000061627 7 1 0.000011243 -0.000025353 -0.000011873 8 1 -0.000014025 0.000006086 -0.000034711 9 6 0.000109206 -0.000437169 -0.000077660 10 6 0.000225942 0.000456608 -0.000125894 11 1 -0.000076744 -0.000106013 -0.000286425 12 1 0.000106838 0.000120955 0.000293658 13 1 0.000026526 0.000007759 -0.000031623 14 6 0.000025065 -0.000022873 0.000061611 15 1 -0.000011243 -0.000025353 0.000011876 16 1 0.000014027 0.000006088 0.000034715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456608 RMS 0.000171389 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 = 11.93968 # 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 -1.531942 -0.044342 -0.280644 2 6 0 -1.983794 -1.063131 0.418633 3 1 0 -1.719864 0.000643 -1.340568 4 1 0 -1.810116 -1.147021 1.476019 5 1 0 -2.542481 -1.858760 -0.036328 6 6 0 -0.725852 1.100678 0.278093 7 1 0 -1.200197 2.040387 0.009349 8 1 0 -0.697301 1.045839 1.361047 9 6 0 1.531942 -0.044351 0.280644 10 6 0 1.983787 -1.063144 -0.418631 11 1 0 1.719864 0.000634 1.340568 12 1 0 1.810109 -1.147033 -1.476017 13 1 0 2.542470 -1.858775 0.036330 14 6 0 0.725859 1.100674 -0.278094 15 1 0 1.200209 2.040380 -0.009351 16 1 0 0.697307 1.045834 -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 2.092641 1.074833 3.042768 0.000000 5 H 2.091169 1.073380 2.415599 1.824862 0.000000 6 C 1.507660 2.506839 2.195039 2.768177 3.486728 7 H 2.130785 3.226974 2.500576 3.561276 4.123973 8 H 2.140157 2.644043 3.071936 2.461749 3.714033 9 C 3.114873 3.662970 3.633813 3.716739 4.471406 10 C 3.662971 4.054961 3.962151 4.241513 4.611536 11 H 3.633813 3.962151 4.361217 3.714326 4.849822 12 H 3.716740 4.241514 3.714326 4.671247 4.639429 13 H 4.471406 4.611536 4.849822 4.639429 5.085470 14 C 2.531548 3.536905 2.884524 3.815784 4.415738 15 H 3.447363 4.466858 3.802563 4.629028 5.404789 16 H 2.706531 3.847505 2.633545 4.375469 4.548381 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 2.706531 0.000000 10 C 3.536905 4.466858 3.847506 1.315709 0.000000 11 H 2.884524 3.802563 2.633545 1.077393 2.072694 12 H 3.815784 4.629028 4.375469 2.092641 1.074833 13 H 4.415738 5.404789 4.548382 2.091169 1.073380 14 C 1.554609 2.162261 2.171445 1.507660 2.506839 15 H 2.162261 2.400478 2.543156 2.130785 3.226974 16 H 2.171445 2.543156 3.058551 2.140157 2.644043 11 12 13 14 15 11 H 0.000000 12 H 3.042768 0.000000 13 H 2.415599 1.824862 0.000000 14 C 2.195039 2.768177 3.486728 0.000000 15 H 2.500576 3.561276 4.123973 1.086406 0.000000 16 H 3.071936 2.461750 3.714033 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): 5.3466875 2.3771161 1.8648497 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8415596409 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) = -231.691333441 A.U. after 10 cycles Convg = 0.2416D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.56D-02 4.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.54D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 7.71D-06 4.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 5.08D-08 3.98D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.88D-10 2.11D-06. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115434 -0.000429266 0.000082333 2 6 -0.000188883 0.000445563 0.000110430 3 1 0.000069664 -0.000100300 0.000300534 4 1 -0.000095795 0.000114836 -0.000308342 5 1 -0.000023304 0.000007900 0.000032617 6 6 -0.000024585 -0.000016794 -0.000058391 7 1 0.000012747 -0.000027658 -0.000010124 8 1 -0.000013775 0.000005717 -0.000037642 9 6 0.000115428 -0.000429257 -0.000082325 10 6 0.000188880 0.000445570 -0.000110436 11 1 -0.000069665 -0.000100301 -0.000300530 12 1 0.000095790 0.000114840 0.000308332 13 1 0.000023314 0.000007885 -0.000032604 14 6 0.000024587 -0.000016795 0.000058375 15 1 -0.000012747 -0.000027658 0.000010127 16 1 0.000013777 0.000005719 0.000037646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445570 RMS 0.000168581 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 = 12.25398 # 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 -1.528772 -0.052118 -0.280483 2 6 0 -2.004596 -1.053365 0.428202 3 1 0 -1.693698 -0.025800 -1.344856 4 1 0 -1.854622 -1.118293 1.490578 5 1 0 -2.560422 -1.852835 -0.023486 6 6 0 -0.727072 1.098036 0.274111 7 1 0 -1.201799 2.035075 -0.003521 8 1 0 -0.704520 1.050703 1.357610 9 6 0 1.528772 -0.052127 0.280483 10 6 0 2.004590 -1.053377 -0.428201 11 1 0 1.693698 -0.025808 1.344856 12 1 0 1.854616 -1.118305 -1.490577 13 1 0 2.560411 -1.852850 0.023488 14 6 0 0.727079 1.098031 -0.274112 15 1 0 1.201811 2.035067 0.003519 16 1 0 0.704526 1.050697 -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 2.092741 1.074872 3.042881 0.000000 5 H 2.091155 1.073368 2.415633 1.824856 0.000000 6 C 1.507697 2.506858 2.195091 2.768262 3.486743 7 H 2.130726 3.220144 2.507657 3.549963 4.118507 8 H 2.139848 2.642176 3.072564 2.458649 3.712456 9 C 3.108578 3.675457 3.609256 3.748119 4.478443 10 C 3.675457 4.099634 3.946328 4.310388 4.652125 11 H 3.609256 3.946328 4.325390 3.715553 4.827828 12 H 3.748119 4.310389 3.715553 4.758754 4.710037 13 H 4.478443 4.652125 4.827829 4.710037 5.121049 14 C 2.532143 3.547365 2.875700 3.832937 4.424713 15 H 3.448635 4.472116 3.801219 4.636465 5.410260 16 H 2.713674 3.867241 2.628781 4.400675 4.568400 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 2.713674 0.000000 10 C 3.547365 4.472116 3.867241 1.315727 0.000000 11 H 2.875700 3.801219 2.628781 1.077397 2.072747 12 H 3.832937 4.636466 4.400675 2.092741 1.074872 13 H 4.424713 5.410260 4.568400 2.091155 1.073368 14 C 1.554060 2.161444 2.171228 1.507697 2.506858 15 H 2.161444 2.403621 2.537053 2.130726 3.220144 16 H 2.171228 2.537052 3.059058 2.139848 2.642176 11 12 13 14 15 11 H 0.000000 12 H 3.042881 0.000000 13 H 2.415633 1.824856 0.000000 14 C 2.195091 2.768262 3.486743 0.000000 15 H 2.507657 3.549963 4.118507 1.086502 0.000000 16 H 3.072564 2.458649 3.712456 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): 5.3893624 2.3506730 1.8545131 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6819794150 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) = -231.691405206 A.U. after 10 cycles Convg = 0.2493D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.53D-02 4.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.60D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 8.22D-06 4.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 5.14D-08 3.89D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.95D-10 2.23D-06. Inverted reduced A of dimension 220 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123200 -0.000418875 0.000087169 2 6 -0.000152706 0.000432920 0.000093054 3 1 0.000061117 -0.000093145 0.000311614 4 1 -0.000083675 0.000107217 -0.000320018 5 1 -0.000020492 0.000008097 0.000032872 6 6 -0.000023459 -0.000012012 -0.000053736 7 1 0.000013854 -0.000029264 -0.000008103 8 1 -0.000013123 0.000005061 -0.000039533 9 6 0.000123194 -0.000418863 -0.000087159 10 6 0.000152704 0.000432924 -0.000093061 11 1 -0.000061119 -0.000093147 -0.000311613 12 1 0.000083670 0.000107222 0.000320006 13 1 0.000020501 0.000008083 -0.000032859 14 6 0.000023463 -0.000012014 0.000053724 15 1 -0.000013855 -0.000029264 0.000008105 16 1 0.000013126 0.000005061 0.000039538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432924 RMS 0.000165336 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 = 12.56828 # 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 -1.525515 -0.060111 -0.279945 2 6 0 -2.025241 -1.043365 0.437474 3 1 0 -1.667434 -0.052990 -1.347925 4 1 0 -1.898956 -1.088782 1.503970 5 1 0 -2.578172 -1.846814 -0.010667 6 6 0 -0.728273 1.095363 0.270135 7 1 0 -1.203391 2.029565 -0.016593 8 1 0 -0.711716 1.055806 1.354098 9 6 0 1.525515 -0.060120 0.279945 10 6 0 2.025235 -1.043378 -0.437473 11 1 0 1.667433 -0.052998 1.347926 12 1 0 1.898949 -1.088795 -1.503968 13 1 0 2.578161 -1.846829 0.010669 14 6 0 0.728279 1.095358 -0.270136 15 1 0 1.203403 2.029558 0.016591 16 1 0 0.711722 1.055800 -1.354099 --------------------------------------------------------------------- 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 2.092839 1.074906 3.042988 0.000000 5 H 2.091149 1.073356 2.415680 1.824848 0.000000 6 C 1.507747 2.506848 2.195189 2.768273 3.486743 7 H 2.130696 3.213179 2.514919 3.538363 4.112952 8 H 2.139541 2.640467 3.073069 2.455862 3.710989 9 C 3.101976 3.687743 3.583983 3.779336 4.485195 10 C 3.687743 4.143897 3.930088 4.378417 4.692444 11 H 3.583983 3.930088 4.288234 3.717032 4.805072 12 H 3.779336 4.378417 3.717032 4.844768 4.780080 13 H 4.485195 4.692444 4.805072 4.780080 5.156378 14 C 2.532744 3.557629 2.867015 3.849712 4.433545 15 H 3.449876 4.477069 3.800081 4.643380 5.415470 16 H 2.721083 3.886798 2.624849 4.425317 4.588396 6 7 8 9 10 6 C 0.000000 7 H 1.086593 0.000000 8 H 1.084811 1.751783 0.000000 9 C 2.532744 3.449876 2.721083 0.000000 10 C 3.557629 4.477069 3.886798 1.315753 0.000000 11 H 2.867015 3.800081 2.624850 1.077392 2.072805 12 H 3.849712 4.643380 4.425317 2.092839 1.074906 13 H 4.433545 5.415470 4.588396 2.091149 1.073356 14 C 1.553523 2.160643 2.171010 1.507747 2.506848 15 H 2.160643 2.407023 2.530771 2.130696 3.213179 16 H 2.171010 2.530771 3.059494 2.139541 2.640467 11 12 13 14 15 11 H 0.000000 12 H 3.042988 0.000000 13 H 2.415680 1.824848 0.000000 14 C 2.195189 2.768273 3.486743 0.000000 15 H 2.514919 3.538363 4.112952 1.086593 0.000000 16 H 3.073069 2.455862 3.710989 1.084811 1.751783 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): 5.4343770 2.3249266 1.8442118 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5288964735 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) = -231.691470648 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.54D-02 4.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.66D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 8.74D-06 4.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 5.17D-08 3.80D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 3.02D-10 2.40D-06. Inverted reduced A of dimension 220 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132363 -0.000405784 0.000091857 2 6 -0.000115180 0.000417898 0.000073625 3 1 0.000051383 -0.000084681 0.000320040 4 1 -0.000070242 0.000098249 -0.000329251 5 1 -0.000017808 0.000008237 0.000032400 6 6 -0.000021788 -0.000007904 -0.000047715 7 1 0.000014611 -0.000030170 -0.000005807 8 1 -0.000012129 0.000004153 -0.000040522 9 6 0.000132360 -0.000405775 -0.000091846 10 6 0.000115178 0.000417903 -0.000073631 11 1 -0.000051386 -0.000084682 -0.000320040 12 1 0.000070237 0.000098254 0.000329239 13 1 0.000017817 0.000008223 -0.000032387 14 6 0.000021790 -0.000007904 0.000047702 15 1 -0.000014612 -0.000030173 0.000005808 16 1 0.000012132 0.000004155 0.000040527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417903 RMS 0.000161552 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 = 12.88259 # 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 -1.522247 -0.068277 -0.279013 2 6 0 -2.045800 -1.033133 0.446411 3 1 0 -1.641229 -0.080775 -1.349730 4 1 0 -1.943104 -1.058596 1.516125 5 1 0 -2.595882 -1.840625 0.002074 6 6 0 -0.729437 1.092617 0.266214 7 1 0 -1.204943 2.023850 -0.029706 8 1 0 -0.718800 1.061021 1.350553 9 6 0 1.522247 -0.068286 0.279013 10 6 0 2.045794 -1.033146 -0.446410 11 1 0 1.641228 -0.080783 1.349730 12 1 0 1.943098 -1.058610 -1.516124 13 1 0 2.595871 -1.840640 -0.002072 14 6 0 0.729443 1.092612 -0.266215 15 1 0 1.204955 2.023843 0.029703 16 1 0 0.718806 1.061015 -1.350554 --------------------------------------------------------------------- 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 2.092934 1.074934 3.043089 0.000000 5 H 2.091152 1.073344 2.415742 1.824839 0.000000 6 C 1.507812 2.506810 2.195333 2.768210 3.486731 7 H 2.130688 3.206068 2.522351 3.526464 4.107297 8 H 2.139235 2.638917 3.073451 2.453388 3.709633 9 C 3.095212 3.699988 3.558165 3.810488 4.491867 10 C 3.699988 4.187872 3.913711 4.445615 4.732686 11 H 3.558165 3.913711 4.249895 3.719038 4.781875 12 H 3.810488 4.445615 3.719038 4.929208 4.849619 13 H 4.491867 4.732686 4.781875 4.849619 5.191754 14 C 2.533365 3.567717 2.858483 3.866128 4.442257 15 H 3.451073 4.481758 3.799081 4.649856 5.420446 16 H 2.728703 3.906096 2.621727 4.449311 4.608283 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 2.533365 3.451073 2.728704 0.000000 10 C 3.567717 4.481758 3.906096 1.315786 0.000000 11 H 2.858483 3.799081 2.621727 1.077380 2.072869 12 H 3.866128 4.649856 4.449311 2.092934 1.074934 13 H 4.442257 5.420446 4.608284 2.091152 1.073344 14 C 1.553001 2.159859 2.170794 1.507812 2.506810 15 H 2.159859 2.410630 2.524382 2.130688 3.206068 16 H 2.170794 2.524382 3.059851 2.139235 2.638917 11 12 13 14 15 11 H 0.000000 12 H 3.043089 0.000000 13 H 2.415742 1.824839 0.000000 14 C 2.195333 2.768210 3.486731 0.000000 15 H 2.522351 3.526464 4.107297 1.086679 0.000000 16 H 3.073451 2.453388 3.709633 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): 5.4819950 2.2997225 1.8338725 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3807648941 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) = -231.691528856 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.56D-02 4.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.71D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 9.25D-06 4.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 5.18D-08 3.70D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 3.09D-10 2.53D-06. Inverted reduced A of dimension 220 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142907 -0.000389652 0.000095956 2 6 -0.000074031 0.000399773 0.000051820 3 1 0.000040466 -0.000074954 0.000325802 4 1 -0.000055656 0.000087924 -0.000335935 5 1 -0.000015117 0.000008213 0.000031155 6 6 -0.000019558 -0.000003954 -0.000040242 7 1 0.000015047 -0.000030367 -0.000003239 8 1 -0.000010786 0.000003014 -0.000040660 9 6 0.000142904 -0.000389642 -0.000095943 10 6 0.000074028 0.000399779 -0.000051825 11 1 -0.000040469 -0.000074955 -0.000325804 12 1 0.000055652 0.000087930 0.000335923 13 1 0.000015126 0.000008198 -0.000031142 14 6 0.000019560 -0.000003955 0.000040229 15 1 -0.000015048 -0.000030370 0.000003240 16 1 0.000010789 0.000003016 0.000040665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399779 RMS 0.000157155 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 = 13.19689 # 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 -1.519051 -0.076572 -0.277671 2 6 0 -2.066350 -1.022666 0.454974 3 1 0 -1.615258 -0.108993 -1.350237 4 1 0 -1.987054 -1.027848 1.526991 5 1 0 -2.613709 -1.834193 0.014670 6 6 0 -0.730547 1.089754 0.262404 7 1 0 -1.206429 2.017924 -0.042687 8 1 0 -0.725677 1.066212 1.347024 9 6 0 1.519050 -0.076580 0.277671 10 6 0 2.066344 -1.022679 -0.454973 11 1 0 1.615257 -0.109001 1.350237 12 1 0 1.987048 -1.027862 -1.526990 13 1 0 2.613698 -1.834208 -0.014669 14 6 0 0.730553 1.089750 -0.262405 15 1 0 1.206441 2.017917 0.042685 16 1 0 0.725683 1.066207 -1.347025 --------------------------------------------------------------------- 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 2.093026 1.074958 3.043184 0.000000 5 H 2.091165 1.073334 2.415822 1.824829 0.000000 6 C 1.507891 2.506746 2.195522 2.768074 3.486709 7 H 2.130695 3.198800 2.529941 3.514256 4.101528 8 H 2.138933 2.637532 3.073708 2.451235 3.708394 9 C 3.088441 3.712359 3.532000 3.841677 4.498675 10 C 3.712359 4.231685 3.897500 4.512011 4.773051 11 H 3.532000 3.897500 4.210556 3.721850 4.758591 12 H 3.841677 4.512011 3.721850 5.012015 4.918725 13 H 4.498675 4.773051 4.758590 4.918725 5.227490 14 C 2.534020 3.577653 2.850121 3.882209 4.450877 15 H 3.452219 4.486233 3.798152 4.655992 5.425226 16 H 2.736474 3.925053 2.619371 4.472581 4.627967 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 2.534020 3.452219 2.736474 0.000000 10 C 3.577653 4.486233 3.925053 1.315827 0.000000 11 H 2.850121 3.798152 2.619372 1.077360 2.072938 12 H 3.882209 4.655992 4.472581 2.093026 1.074958 13 H 4.450877 5.425226 4.627967 2.091165 1.073334 14 C 1.552494 2.159093 2.170581 1.507891 2.506746 15 H 2.159093 2.414379 2.517959 2.130695 3.198800 16 H 2.170581 2.517959 3.060122 2.138933 2.637532 11 12 13 14 15 11 H 0.000000 12 H 3.043184 0.000000 13 H 2.415822 1.824829 0.000000 14 C 2.195522 2.768074 3.486709 0.000000 15 H 2.529941 3.514256 4.101528 1.086758 0.000000 16 H 3.073708 2.451235 3.708394 1.084887 1.751621 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): 5.5324975 2.2749057 1.8234217 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2359668589 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) = -231.691578653 A.U. after 10 cycles Convg = 0.2505D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.57D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.75D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 9.74D-06 4.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 5.16D-08 3.60D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 3.15D-10 2.64D-06. Inverted reduced A of dimension 220 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154790 -0.000370182 0.000099221 2 6 -0.000027892 0.000377931 0.000027560 3 1 0.000028472 -0.000064043 0.000328511 4 1 -0.000039783 0.000076299 -0.000339899 5 1 -0.000012228 0.000007913 0.000029056 6 6 -0.000016834 0.000000123 -0.000031389 7 1 0.000015115 -0.000029752 -0.000000455 8 1 -0.000009128 0.000001709 -0.000039855 9 6 0.000154787 -0.000370172 -0.000099207 10 6 0.000027890 0.000377936 -0.000027565 11 1 -0.000028475 -0.000064044 -0.000328514 12 1 0.000039778 0.000076306 0.000339887 13 1 0.000012237 0.000007899 -0.000029043 14 6 0.000016836 0.000000123 0.000031375 15 1 -0.000015116 -0.000029756 0.000000456 16 1 0.000009132 0.000001711 0.000039860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377936 RMS 0.000152217 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 = 13.51119 # 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 0.62856 4 -0.00964 0.94280 5 -0.01550 1.25701 6 -0.02165 1.57120 7 -0.02766 1.88537 8 -0.03323 2.19949 9 -0.03821 2.51351 10 -0.04254 2.82741 11 -0.04628 3.14131 12 -0.04953 3.45533 13 -0.05239 3.76949 14 -0.05490 4.08372 15 -0.05711 4.39799 16 -0.05906 4.71227 17 -0.06078 5.02656 18 -0.06230 5.34086 19 -0.06363 5.65515 20 -0.06480 5.96944 21 -0.06583 6.28373 22 -0.06674 6.59804 23 -0.06753 6.91234 24 -0.06823 7.22666 25 -0.06883 7.54099 26 -0.06936 7.85531 27 -0.06980 8.16962 28 -0.07018 8.48391 29 -0.07050 8.79817 30 -0.07077 9.11237 31 -0.07098 9.42649 32 -0.07117 9.74052 33 -0.07132 10.05452 34 -0.07145 10.36854 35 -0.07156 10.68265 36 -0.07167 10.99684 37 -0.07176 11.31110 38 -0.07185 11.62538 39 -0.07193 11.93968 40 -0.07201 12.25398 41 -0.07208 12.56828 42 -0.07215 12.88259 43 -0.07221 13.19689 44 -0.07226 13.51119 -------------------------------------------------------------------------- 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 -1.519051 -0.076572 -0.277671 2 6 0 -2.066350 -1.022666 0.454974 3 1 0 -1.615258 -0.108993 -1.350237 4 1 0 -1.987054 -1.027848 1.526991 5 1 0 -2.613709 -1.834193 0.014670 6 6 0 -0.730547 1.089754 0.262404 7 1 0 -1.206429 2.017924 -0.042687 8 1 0 -0.725677 1.066212 1.347024 9 6 0 1.519050 -0.076580 0.277671 10 6 0 2.066344 -1.022679 -0.454973 11 1 0 1.615257 -0.109001 1.350237 12 1 0 1.987048 -1.027862 -1.526990 13 1 0 2.613698 -1.834208 -0.014669 14 6 0 0.730553 1.089750 -0.262405 15 1 0 1.206441 2.017917 0.042685 16 1 0 0.725683 1.066207 -1.347025 --------------------------------------------------------------------- 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 2.093026 1.074958 3.043184 0.000000 5 H 2.091165 1.073334 2.415822 1.824829 0.000000 6 C 1.507891 2.506746 2.195522 2.768074 3.486709 7 H 2.130695 3.198800 2.529941 3.514256 4.101528 8 H 2.138933 2.637532 3.073708 2.451235 3.708394 9 C 3.088441 3.712359 3.532000 3.841677 4.498675 10 C 3.712359 4.231685 3.897500 4.512011 4.773051 11 H 3.532000 3.897500 4.210556 3.721850 4.758591 12 H 3.841677 4.512011 3.721850 5.012015 4.918725 13 H 4.498675 4.773051 4.758590 4.918725 5.227490 14 C 2.534020 3.577653 2.850121 3.882209 4.450877 15 H 3.452219 4.486233 3.798152 4.655992 5.425226 16 H 2.736474 3.925053 2.619371 4.472581 4.627967 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 2.534020 3.452219 2.736474 0.000000 10 C 3.577653 4.486233 3.925053 1.315827 0.000000 11 H 2.850121 3.798152 2.619372 1.077360 2.072938 12 H 3.882209 4.655992 4.472581 2.093026 1.074958 13 H 4.450877 5.425226 4.627967 2.091165 1.073334 14 C 1.552494 2.159093 2.170581 1.507891 2.506746 15 H 2.159093 2.414379 2.517959 2.130695 3.198800 16 H 2.170581 2.517959 3.060122 2.138933 2.637532 11 12 13 14 15 11 H 0.000000 12 H 3.043184 0.000000 13 H 2.415822 1.824829 0.000000 14 C 2.195522 2.768074 3.486709 0.000000 15 H 2.529941 3.514256 4.101528 1.086758 0.000000 16 H 3.073708 2.451235 3.708394 1.084887 1.751621 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): 5.5324975 2.2749057 1.8234217 ********************************************************************** 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 0.38618 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 1.02723 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28143 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 2.18221 2.27662 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267898 0.548310 0.398272 -0.054759 -0.051179 0.268846 2 C 0.548310 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 -0.048455 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 0.246642 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 -0.048455 -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 0.500304 -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 -0.000988 -0.048455 0.000915 -0.000442 0.000067 16 H -0.000988 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 0.246642 -0.044728 -0.041275 7 H 0.000001 -0.044728 -0.001539 -0.000988 8 H 0.000000 -0.041275 -0.000988 0.002894 9 C -0.051179 0.268846 -0.048455 -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 0.500304 Mulliken atomic charges: 1 1 C -0.191793 2 C -0.415684 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 -0.191793 10 C -0.415684 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 0.025398 2 C -0.004667 6 C -0.020731 9 C 0.025398 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 -0.480158 2 C -0.903142 3 H 0.423370 4 H 0.394892 5 H 0.595987 6 C -0.914509 7 H 0.501432 8 H 0.382128 9 C -0.480158 10 C -0.903142 11 H 0.423370 12 H 0.394892 13 H 0.595987 14 C -0.914509 15 H 0.501432 16 H 0.382128 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.056788 2 C 0.087737 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.030949 7 H 0.000000 8 H 0.000000 9 C -0.056788 10 C 0.087737 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.030949 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 723.6887 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= -41.9477 YY= -38.1940 ZZ= -36.3211 XY= 0.0000 XZ= 0.5896 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1268 YY= 0.6269 ZZ= 2.4998 XY= 0.0000 XZ= 0.5896 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.6041 ZZZ= 0.0000 XYY= 0.0000 XXY= -7.6808 XXZ= 0.0000 XZZ= 0.0000 YZZ= -1.1674 YYZ= 0.0000 XYZ= 0.9356 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1486 YYYY= -258.8019 ZZZZ= -99.8288 XXXY= 0.0009 XXXZ= 38.0389 YYYX= 0.0004 YYYZ= -0.0001 ZZZX= 28.6928 ZZZY= 0.0000 XXYY= -131.7629 XXZZ= -117.7539 YYZZ= -63.0272 XXYZ= 0.0000 YYXZ= 11.5332 ZZXY= 0.0002 N-N= 2.192359668589D+02 E-N=-9.767332393817D+02 KE= 2.312753326365D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 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 -0.000154790 -0.000370182 0.000099221 2 6 -0.000027892 0.000377931 0.000027560 3 1 0.000028472 -0.000064043 0.000328511 4 1 -0.000039783 0.000076299 -0.000339899 5 1 -0.000012228 0.000007913 0.000029056 6 6 -0.000016834 0.000000123 -0.000031389 7 1 0.000015115 -0.000029752 -0.000000455 8 1 -0.000009128 0.000001709 -0.000039855 9 6 0.000154787 -0.000370172 -0.000099207 10 6 0.000027890 0.000377936 -0.000027565 11 1 -0.000028475 -0.000064044 -0.000328514 12 1 0.000039778 0.000076306 0.000339887 13 1 0.000012237 0.000007899 -0.000029043 14 6 0.000016836 0.000000123 0.000031375 15 1 -0.000015116 -0.000029756 0.000000456 16 1 0.000009132 0.000001711 0.000039860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377936 RMS 0.000152217 This type of calculation cannot be archived. MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU Job cpu time: 0 days 0 hours 3 minutes 7.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 14:05:48 2013.