Entering Link 1 = C:\G09W\l1.exe PID= 4972. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 25-Oct-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\rr1210\Thirdyearlabs\ComputationalPhysical\Cope\RR1210CHAI RIRC1.chk -------------------------------------------------------------- # irc=(forward,maxpoints=50,calcfc) hf/3-21g geom=connectivity -------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2/1,23; 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=3/23(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=3/23(-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 IRC ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.97735 1.20629 -0.25681 H 1.3007 2.12596 0.19864 H 0.82266 1.27821 -1.31739 C 1.4124 0.00006 0.27767 H 1.80484 0.00009 1.27937 C 0.97745 -1.20633 -0.25671 H 0.82299 -1.27854 -1.3173 H 1.30131 -2.12571 0.19898 C -0.97744 -1.20634 0.25671 H -1.30128 -2.12573 -0.19898 H -0.82299 -1.27855 1.31731 C -1.41239 0.00004 -0.27767 H -1.80481 0.00007 -1.27939 C -0.97737 1.20628 0.25682 H -0.8227 1.27819 1.3174 H -1.30072 2.12595 -0.19864 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 eveluation = All updating Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977348 1.206291 -0.256812 2 1 0 1.300701 2.125960 0.198641 3 1 0 0.822664 1.278205 -1.317392 4 6 0 1.412395 0.000060 0.277667 5 1 0 1.804839 0.000089 1.279368 6 6 0 0.977450 -1.206326 -0.256706 7 1 0 0.822990 -1.278544 -1.317304 8 1 0 1.301314 -2.125712 0.198979 9 6 0 -0.977438 -1.206336 0.256709 10 1 0 -1.301283 -2.125726 -0.198980 11 1 0 -0.822992 -1.278549 1.317310 12 6 0 -1.412390 0.000044 -0.277672 13 1 0 -1.804805 0.000068 -1.279385 14 6 0 -0.977365 1.206279 0.256816 15 1 0 -0.822699 1.278193 1.317398 16 1 0 -1.300718 2.125945 -0.198644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076004 0.000000 3 H 1.074211 1.801545 0.000000 4 C 1.389218 2.130298 2.127358 0.000000 5 H 2.121206 2.437510 3.056372 1.075833 0.000000 6 C 2.412617 3.378752 2.705902 1.389280 2.121210 7 H 2.706081 3.757252 2.556749 2.127477 3.056409 8 H 3.378601 4.251672 3.757012 2.130126 2.437172 9 C 3.147326 4.037014 3.448348 2.677150 3.200368 10 H 4.037058 5.000526 4.165182 3.479972 4.043834 11 H 3.448697 4.165594 4.023286 2.777166 2.922644 12 C 2.676997 3.479548 2.776721 2.878856 3.574204 13 H 3.200157 4.043284 2.922101 3.574183 4.424562 14 C 2.021068 2.457393 2.392365 2.677004 3.200182 15 H 2.392379 2.545418 3.106338 2.776744 2.922149 16 H 2.457383 2.631581 2.545390 3.479546 4.043299 6 7 8 9 10 6 C 0.000000 7 H 1.074217 0.000000 8 H 1.076015 1.801555 0.000000 9 C 2.021183 2.392545 2.457905 0.000000 10 H 2.457896 2.545762 2.632847 1.076014 0.000000 11 H 2.392558 3.106517 2.545786 1.074217 1.801557 12 C 2.677145 2.777147 3.479975 1.389280 2.130126 13 H 3.200344 2.922600 4.043819 2.121210 2.437172 14 C 3.147327 3.448692 4.037064 2.412615 3.378599 15 H 3.448358 4.023289 4.165196 2.705899 3.757008 16 H 4.037010 4.165583 5.000526 3.378750 4.251671 11 12 13 14 15 11 H 0.000000 12 C 2.127477 0.000000 13 H 3.056410 1.075834 0.000000 14 C 2.706076 1.389218 2.121206 0.000000 15 H 2.556742 2.127357 3.056373 1.074210 0.000000 16 H 3.757249 2.130298 2.437511 1.076005 1.801546 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): 4.5899246 4.0327276 2.4710138 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7417985912 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) = -231.619322231 A.U. after 10 cycles Convg = 0.9869D-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= 6.98D-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= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.18D-05 8.33D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.60D-07 5.85D-05. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.25D-10 6.84D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.22D-12 3.91D-07. Inverted reduced A of dimension 227 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 -- -11.17062 -11.16999 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10046 -1.03224 -0.95517 -0.87205 Alpha occ. eigenvalues -- -0.76458 -0.74762 -0.65468 -0.63084 -0.60684 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50792 -0.50746 -0.50304 Alpha occ. eigenvalues -- -0.47898 -0.33693 -0.28111 Alpha virt. eigenvalues -- 0.14427 0.20654 0.28000 0.28798 0.30969 Alpha virt. eigenvalues -- 0.32789 0.33098 0.34107 0.37752 0.38026 Alpha virt. eigenvalues -- 0.38457 0.38822 0.41866 0.53038 0.53982 Alpha virt. eigenvalues -- 0.57315 0.57367 0.88004 0.88832 0.89373 Alpha virt. eigenvalues -- 0.93602 0.97941 0.98268 1.06953 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09157 1.12156 1.14675 1.20023 Alpha virt. eigenvalues -- 1.26110 1.28958 1.29588 1.31542 1.33182 Alpha virt. eigenvalues -- 1.34298 1.38374 1.40630 1.41954 1.43379 Alpha virt. eigenvalues -- 1.45977 1.48856 1.61278 1.62763 1.67666 Alpha virt. eigenvalues -- 1.77734 1.95795 2.00045 2.28240 2.30782 Alpha virt. eigenvalues -- 2.75361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372865 0.387645 0.397099 0.438488 -0.042362 -0.112734 2 H 0.387645 0.471735 -0.024072 -0.044476 -0.002375 0.003379 3 H 0.397099 -0.024072 0.474323 -0.049729 0.002272 0.000561 4 C 0.438488 -0.044476 -0.049729 5.303667 0.407689 0.438470 5 H -0.042362 -0.002375 0.002272 0.407689 0.468660 -0.042361 6 C -0.112734 0.003379 0.000561 0.438470 -0.042361 5.372683 7 H 0.000562 -0.000042 0.001851 -0.049713 0.002272 0.397089 8 H 0.003382 -0.000062 -0.000042 -0.044509 -0.002378 0.387649 9 C -0.018434 0.000187 0.000460 -0.055721 0.000218 0.093369 10 H 0.000187 0.000000 -0.000011 0.001082 -0.000016 -0.010518 11 H 0.000460 -0.000011 -0.000005 -0.006379 0.000396 -0.020968 12 C -0.055748 0.001083 -0.006387 -0.052653 0.000010 -0.055722 13 H 0.000217 -0.000016 0.000397 0.000010 0.000004 0.000218 14 C 0.093249 -0.010533 -0.020977 -0.055746 0.000217 -0.018434 15 H -0.020976 -0.000562 0.000958 -0.006386 0.000397 0.000460 16 H -0.010534 -0.000292 -0.000562 0.001083 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000562 0.003382 -0.018434 0.000187 0.000460 -0.055748 2 H -0.000042 -0.000062 0.000187 0.000000 -0.000011 0.001083 3 H 0.001851 -0.000042 0.000460 -0.000011 -0.000005 -0.006387 4 C -0.049713 -0.044509 -0.055721 0.001082 -0.006379 -0.052653 5 H 0.002272 -0.002378 0.000218 -0.000016 0.000396 0.000010 6 C 0.397089 0.387649 0.093369 -0.010518 -0.020968 -0.055722 7 H 0.474326 -0.024075 -0.020969 -0.000561 0.000957 -0.006380 8 H -0.024075 0.471787 -0.010517 -0.000290 -0.000561 0.001082 9 C -0.020969 -0.010517 5.372684 0.387649 0.397089 0.438470 10 H -0.000561 -0.000290 0.387649 0.471786 -0.024074 -0.044509 11 H 0.000957 -0.000561 0.397089 -0.024074 0.474325 -0.049713 12 C -0.006380 0.001082 0.438470 -0.044509 -0.049713 5.303670 13 H 0.000396 -0.000016 -0.042362 -0.002378 0.002272 0.407689 14 C 0.000460 0.000187 -0.112735 0.003382 0.000562 0.438489 15 H -0.000005 -0.000011 0.000561 -0.000042 0.001851 -0.049729 16 H -0.000011 0.000000 0.003380 -0.000062 -0.000042 -0.044476 13 14 15 16 1 C 0.000217 0.093249 -0.020976 -0.010534 2 H -0.000016 -0.010533 -0.000562 -0.000292 3 H 0.000397 -0.020977 0.000958 -0.000562 4 C 0.000010 -0.055746 -0.006386 0.001083 5 H 0.000004 0.000217 0.000397 -0.000016 6 C 0.000218 -0.018434 0.000460 0.000187 7 H 0.000396 0.000460 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042362 -0.112735 0.000561 0.003380 10 H -0.002378 0.003382 -0.000042 -0.000062 11 H 0.002272 0.000562 0.001851 -0.000042 12 C 0.407689 0.438489 -0.049729 -0.044476 13 H 0.468661 -0.042362 0.002272 -0.002375 14 C -0.042362 5.372865 0.397099 0.387644 15 H 0.002272 0.397099 0.474321 -0.024072 16 H -0.002375 0.387644 -0.024072 0.471735 Mulliken atomic charges: 1 1 C -0.433366 2 H 0.218412 3 H 0.223864 4 C -0.225176 5 H 0.207374 6 C -0.433328 7 H 0.223844 8 H 0.218375 9 C -0.433327 10 H 0.218376 11 H 0.223843 12 C -0.225175 13 H 0.207373 14 C -0.433365 15 H 0.223864 16 H 0.218413 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008910 4 C -0.017802 6 C 0.008891 9 C 0.008892 12 C -0.017802 14 C 0.008911 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.979995 2 H 0.531894 3 H 0.401435 4 C -0.374224 5 H 0.467713 6 C -0.980254 7 H 0.401525 8 H 0.531905 9 C -0.980255 10 H 0.531903 11 H 0.401527 12 C -0.374214 13 H 0.467705 14 C -0.979995 15 H 0.401438 16 H 0.531891 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046666 2 H 0.000000 3 H 0.000000 4 C 0.093489 5 H 0.000000 6 C -0.046824 7 H 0.000000 8 H 0.000000 9 C -0.046825 10 H 0.000000 11 H 0.000000 12 C 0.093492 13 H 0.000000 14 C -0.046666 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0006 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3712 YY= -35.6400 ZZ= -36.8767 XY= 0.0000 XZ= 2.0278 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4086 YY= 3.3226 ZZ= 2.0860 XY= 0.0000 XZ= 2.0278 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 0.0079 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0047 XXZ= 0.0002 XZZ= -0.0001 YZZ= -0.0010 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7198 YYYY= -308.2723 ZZZZ= -86.4902 XXXY= -0.0003 XXXZ= 13.2583 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 2.6568 ZZZY= 0.0000 XXYY= -111.5077 XXZZ= -73.4750 YYZZ= -68.8266 XXYZ= 0.0000 YYXZ= 4.0296 ZZXY= 0.0000 N-N= 2.317417985912D+02 E-N=-1.001824125651D+03 KE= 2.312259308413D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.840 0.000 69.222 7.390 0.000 45.869 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 -0.000084711 -0.000033254 0.000021088 2 1 0.000027440 -0.000029271 -0.000008590 3 1 0.000020225 -0.000002648 -0.000015809 4 6 0.000108705 -0.000011306 -0.000051542 5 1 -0.000032694 0.000002865 0.000025429 6 6 -0.000070505 0.000047526 0.000050335 7 1 0.000012948 0.000012605 -0.000010025 8 1 -0.000012991 0.000013514 -0.000016612 9 6 0.000070416 0.000047817 -0.000050319 10 1 0.000012694 0.000013103 0.000016695 11 1 -0.000012530 0.000012514 0.000009526 12 6 -0.000108369 -0.000011444 0.000051950 13 1 0.000032146 0.000002961 -0.000024787 14 6 0.000084490 -0.000032916 -0.000022612 15 1 -0.000019579 -0.000002587 0.000016166 16 1 -0.000027688 -0.000029478 0.000009106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108705 RMS 0.000039881 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 0.3143 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954580 1.209774 -0.253592 2 1 0 1.300794 2.124850 0.196475 3 1 0 0.833213 1.280599 -1.320210 4 6 0 1.412395 -0.006886 0.277667 5 1 0 1.804842 -0.002788 1.279366 6 6 0 1.000219 -1.202839 -0.259922 7 1 0 0.812435 -1.276156 -1.314487 8 1 0 1.301242 -2.126825 0.201144 9 6 0 -1.000207 -1.202850 0.259924 10 1 0 -1.301210 -2.126839 -0.201146 11 1 0 -0.812438 -1.276161 1.314493 12 6 0 -1.412390 -0.006902 -0.277672 13 1 0 -1.804809 -0.002810 -1.279384 14 6 0 -0.954598 1.209762 0.253596 15 1 0 -0.833248 1.280587 1.320215 16 1 0 -1.300812 2.124835 -0.196478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076935 0.000000 3 H 1.075834 1.797700 0.000000 4 C 1.404312 2.136199 2.132201 0.000000 5 H 2.131482 2.439993 3.057604 1.075841 0.000000 6 C 2.413054 3.372264 2.705470 1.374480 2.111149 7 H 2.706575 3.753444 2.556846 2.122723 3.055227 8 H 3.385240 4.251678 3.760865 2.124230 2.434688 9 C 3.147324 4.046260 3.467819 2.692822 3.216786 10 H 4.027943 5.000538 4.173571 3.476653 4.043645 11 H 3.429449 4.157233 4.023288 2.763322 2.910819 12 C 2.661472 3.482894 2.790570 2.878857 3.574209 13 H 3.183840 4.043496 2.933933 3.574189 4.424566 14 C 1.975399 2.434633 2.382887 2.661479 3.183865 15 H 2.382901 2.555329 3.122329 2.790593 2.933981 16 H 2.434624 2.631114 2.555302 3.482893 4.043512 6 7 8 9 10 6 C 0.000000 7 H 1.073660 0.000000 8 H 1.075614 1.805466 0.000000 9 C 2.066868 2.402044 2.480695 0.000000 10 H 2.480686 2.535880 2.633361 1.075614 0.000000 11 H 2.402058 3.090590 2.535905 1.073660 1.805467 12 C 2.692817 2.763302 3.476656 1.374480 2.124229 13 H 3.216761 2.910774 4.043631 2.111149 2.434689 14 C 3.147325 3.429443 4.027949 2.413052 3.385238 15 H 3.467829 4.023290 4.173586 2.705467 3.760861 16 H 4.046256 4.157222 5.000540 3.372262 4.251676 11 12 13 14 15 11 H 0.000000 12 C 2.122722 0.000000 13 H 3.055228 1.075842 0.000000 14 C 2.706571 1.404312 2.131482 0.000000 15 H 2.556839 2.132200 3.057606 1.075834 0.000000 16 H 3.753440 2.136199 2.439994 1.076935 1.797701 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): 4.5898404 4.0318883 2.4706837 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7406611105 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) = -231.620549649 A.U. after 10 cycles Convg = 0.7773D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012768681 0.002301789 0.001567183 2 1 0.000022947 -0.000225843 -0.000174540 3 1 0.000422209 0.000063199 0.000239795 4 6 0.000170135 -0.003570318 0.000298046 5 1 0.000016338 -0.000129786 0.000005672 6 6 0.012483001 0.001280609 -0.002140974 7 1 -0.000479496 0.000173763 0.000491375 8 1 0.000046429 0.000106578 -0.000006178 9 6 -0.012483119 0.001280812 0.002140876 10 1 -0.000046688 0.000106178 0.000006266 11 1 0.000479888 0.000173683 -0.000491819 12 6 -0.000169748 -0.003570501 -0.000297639 13 1 -0.000016881 -0.000129704 -0.000005023 14 6 0.012768419 0.002302314 -0.001568666 15 1 -0.000421531 0.000063258 -0.000239416 16 1 -0.000023222 -0.000226031 0.000175043 ------------------------------------------------------------------- Cartesian Forces: Max 0.012768681 RMS 0.003800021 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 0.31427 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931568 1.213501 -0.250242 2 1 0 1.301506 2.123456 0.193880 3 1 0 0.841998 1.282621 -1.321767 4 6 0 1.412494 -0.013567 0.277983 5 1 0 1.805751 -0.005477 1.279333 6 6 0 1.022854 -1.199873 -0.263181 7 1 0 0.801334 -1.273286 -1.310779 8 1 0 1.302830 -2.127791 0.202358 9 6 0 -1.022842 -1.199883 0.263183 10 1 0 -1.302802 -2.127806 -0.202357 11 1 0 -0.801329 -1.273291 1.310783 12 6 0 -1.412490 -0.013583 -0.277987 13 1 0 -1.805731 -0.005498 -1.279343 14 6 0 -0.931585 1.213490 0.250245 15 1 0 -0.842023 1.282609 1.321770 16 1 0 -1.301531 2.123442 -0.193879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078015 0.000000 3 H 1.077481 1.793136 0.000000 4 C 1.419862 2.141555 2.136533 0.000000 5 H 2.142360 2.442300 3.058389 1.075834 0.000000 6 C 2.415135 3.366165 2.704827 1.360882 2.102108 7 H 2.706623 3.748604 2.556255 2.117681 3.053666 8 H 3.392185 4.251256 3.763806 2.118417 2.432493 9 C 3.147658 4.056105 3.486047 2.708953 3.234209 10 H 4.019830 5.001265 4.181418 3.474703 4.045094 11 H 3.409380 4.148166 4.020390 2.748562 2.899174 12 C 2.645962 3.486455 2.802202 2.879173 3.575246 13 H 3.168251 4.044473 2.944745 3.575235 4.426017 14 C 1.929204 2.412035 2.370991 2.645968 3.168266 15 H 2.370997 2.563957 3.134361 2.802215 2.944770 16 H 2.412032 2.631760 2.563947 3.486458 4.044483 6 7 8 9 10 6 C 0.000000 7 H 1.073276 0.000000 8 H 1.075242 1.808663 0.000000 9 C 2.112329 2.410469 2.504688 0.000000 10 H 2.504683 2.527091 2.636876 1.075242 0.000000 11 H 2.410477 3.072640 2.527105 1.073277 1.808663 12 C 2.708948 2.748549 3.474704 1.360882 2.118417 13 H 3.234194 2.899148 4.045086 2.102108 2.432494 14 C 3.147659 3.409378 4.019834 2.415133 3.392184 15 H 3.486051 4.020390 4.181424 2.704824 3.763803 16 H 4.056105 4.148164 5.001268 3.366165 4.251256 11 12 13 14 15 11 H 0.000000 12 C 2.117681 0.000000 13 H 3.053666 1.075834 0.000000 14 C 2.706620 1.419862 2.142359 0.000000 15 H 2.556248 2.136532 3.058389 1.077481 0.000000 16 H 3.748600 2.141556 2.442301 1.078016 1.793137 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): 4.5884430 4.0296919 2.4692713 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7326640051 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) = -231.623965492 A.U. after 11 cycles Convg = 0.3697D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022959340 0.004018490 0.003110288 2 1 -0.000129683 -0.000404818 -0.000302201 3 1 0.000504257 0.000101948 0.000545043 4 6 0.000097728 -0.005357193 0.000895659 5 1 0.000159219 -0.000222980 -0.000034954 6 6 0.022600779 0.001427461 -0.004357484 7 1 -0.000784642 0.000298526 0.001004429 8 1 0.000342434 0.000138691 -0.000059822 9 6 -0.022600423 0.001427095 0.004357606 10 1 -0.000342558 0.000138596 0.000059794 11 1 0.000784761 0.000298518 -0.001004771 12 6 -0.000098210 -0.005357170 -0.000895153 13 1 -0.000159519 -0.000222947 0.000035108 14 6 0.022959495 0.004018848 -0.003111217 15 1 -0.000504014 0.000101935 -0.000544676 16 1 0.000129716 -0.000404999 0.000302350 ------------------------------------------------------------------- Cartesian Forces: Max 0.022959495 RMS 0.006822294 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 0.62839 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.908426 1.217263 -0.246601 2 1 0 1.300407 2.121959 0.191491 3 1 0 0.847092 1.284268 -1.321327 4 6 0 1.412450 -0.019186 0.278735 5 1 0 1.808266 -0.007674 1.278985 6 6 0 1.045762 -1.198008 -0.266866 7 1 0 0.791020 -1.270527 -1.306250 8 1 0 1.308485 -2.128583 0.202235 9 6 0 -1.045750 -1.198019 0.266867 10 1 0 -1.308458 -2.128598 -0.202234 11 1 0 -0.791015 -1.270532 1.306253 12 6 0 -1.412446 -0.019203 -0.278738 13 1 0 -1.808249 -0.007695 -1.278994 14 6 0 -0.908442 1.217252 0.246604 15 1 0 -0.847115 1.284256 1.321329 16 1 0 -1.300431 2.121944 -0.191490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078912 0.000000 3 H 1.078557 1.787691 0.000000 4 C 1.434860 2.145849 2.139818 0.000000 5 H 2.153508 2.444566 3.058528 1.075781 0.000000 6 C 2.419257 3.361118 2.704266 1.349726 2.094746 7 H 2.706609 3.743215 2.555455 2.112866 3.051725 8 H 3.399438 4.250563 3.765856 2.113342 2.430519 9 C 3.148974 4.066004 3.502422 2.726268 3.253723 10 H 4.013891 5.002842 4.188844 3.476246 4.050468 11 H 3.389480 4.138325 4.014296 2.734395 2.889950 12 C 2.629890 3.487873 2.809188 2.879377 3.577656 13 H 3.153835 4.044935 2.953269 3.577646 4.429722 14 C 1.882620 2.387582 2.354739 2.629895 3.153848 15 H 2.354743 2.567125 3.139103 2.809198 2.953290 16 H 2.387579 2.628885 2.567117 3.487875 4.044943 6 7 8 9 10 6 C 0.000000 7 H 1.072600 0.000000 8 H 1.074731 1.810954 0.000000 9 C 2.158540 2.419438 2.532301 0.000000 10 H 2.532297 2.522488 2.648015 1.074731 0.000000 11 H 2.419445 3.054178 2.522500 1.072600 1.810955 12 C 2.726263 2.734384 3.476246 1.349726 2.113342 13 H 3.253710 2.889929 4.050461 2.094746 2.430521 14 C 3.148975 3.389479 4.013893 2.419256 3.399437 15 H 3.502425 4.014296 4.188848 2.704262 3.765853 16 H 4.066004 4.138323 5.002843 3.361117 4.250563 11 12 13 14 15 11 H 0.000000 12 C 2.112866 0.000000 13 H 3.051725 1.075781 0.000000 14 C 2.706606 1.434860 2.153508 0.000000 15 H 2.555448 2.139818 3.058529 1.078557 0.000000 16 H 3.743212 2.145849 2.444567 1.078911 1.787691 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): 4.5847279 4.0257626 2.4663422 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7074540513 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) = -231.628958669 A.U. after 11 cycles Convg = 0.3453D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029392494 0.004560714 0.004665869 2 1 -0.000330185 -0.000406041 -0.000309019 3 1 0.000332157 0.000128316 0.000514272 4 6 -0.000053347 -0.005671828 0.001306561 5 1 0.000308420 -0.000209255 -0.000058415 6 6 0.029113601 0.001281688 -0.005795668 7 1 -0.000851394 0.000316610 0.001140118 8 1 0.000903179 -0.000000107 -0.000154001 9 6 -0.029113455 0.001281287 0.005795316 10 1 -0.000903203 -0.000000102 0.000154019 11 1 0.000851530 0.000316590 -0.001140088 12 6 0.000052891 -0.005671909 -0.001306113 13 1 -0.000308662 -0.000209280 0.000058550 14 6 0.029392844 0.004560995 -0.004665998 15 1 -0.000331973 0.000128310 -0.000514432 16 1 0.000330091 -0.000405987 0.000309029 ------------------------------------------------------------------- Cartesian Forces: Max 0.029392844 RMS 0.008725145 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 0.94253 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885285 1.220647 -0.242628 2 1 0 1.297077 2.120389 0.189573 3 1 0 0.849074 1.285546 -1.319685 4 6 0 1.412313 -0.023664 0.279731 5 1 0 1.811710 -0.009084 1.278458 6 6 0 1.068863 -1.196911 -0.270916 7 1 0 0.782556 -1.268104 -1.301473 8 1 0 1.318730 -2.129350 0.200613 9 6 0 -1.068851 -1.196922 0.270917 10 1 0 -1.318702 -2.129366 -0.200613 11 1 0 -0.782549 -1.268109 1.301476 12 6 0 -1.412309 -0.023680 -0.279734 13 1 0 -1.811695 -0.009105 -1.278466 14 6 0 -0.885301 1.220636 0.242630 15 1 0 -0.849095 1.285533 1.319687 16 1 0 -1.297102 2.120374 -0.189571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079772 0.000000 3 H 1.079618 1.782001 0.000000 4 C 1.448767 2.149039 2.142288 0.000000 5 H 2.164302 2.446461 3.058281 1.075727 0.000000 6 C 2.424682 3.356875 2.703852 1.340775 2.088855 7 H 2.706582 3.737624 2.554581 2.108419 3.049645 8 H 3.406878 4.249809 3.767413 2.109249 2.429055 9 C 3.150716 4.075388 3.517257 2.744592 3.274711 10 H 4.010225 5.005493 4.196808 3.481832 4.059892 11 H 3.370435 4.128328 4.006724 2.722136 2.883722 12 C 2.613171 3.486841 2.812370 2.879495 3.580849 13 H 3.139897 4.044051 2.959310 3.580840 4.434741 14 C 1.835878 2.361174 2.335187 2.613176 3.139908 15 H 2.335190 2.565190 3.138481 2.812378 2.959327 16 H 2.361173 2.621740 2.565184 3.486843 4.044059 6 7 8 9 10 6 C 0.000000 7 H 1.071956 0.000000 8 H 1.074345 1.812593 0.000000 9 C 2.205313 2.430058 2.564158 0.000000 10 H 2.564153 2.523678 2.667776 1.074345 0.000000 11 H 2.430064 3.037252 2.523689 1.071956 1.812593 12 C 2.744588 2.722127 3.481832 1.340774 2.109249 13 H 3.274700 2.883703 4.059886 2.088855 2.429056 14 C 3.150717 3.370434 4.010227 2.424681 3.406877 15 H 3.517259 4.006723 4.196810 2.703848 3.767409 16 H 4.075388 4.128327 5.005495 3.356874 4.249809 11 12 13 14 15 11 H 0.000000 12 C 2.108418 0.000000 13 H 3.049646 1.075727 0.000000 14 C 2.706579 1.448767 2.164302 0.000000 15 H 2.554574 2.142288 3.058282 1.079618 0.000000 16 H 3.737621 2.149039 2.446463 1.079772 1.782002 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): 4.5802646 4.0197307 2.4623177 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6740411107 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) = -231.634826960 A.U. after 11 cycles Convg = 0.3003D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032017967 0.004295561 0.005661538 2 1 -0.000595936 -0.000348154 -0.000248513 3 1 -0.000027787 0.000115277 0.000540938 4 6 -0.000271707 -0.004811248 0.001682320 5 1 0.000455898 -0.000115962 -0.000083547 6 6 0.032291460 0.000716336 -0.006680048 7 1 -0.000703755 0.000264070 0.001105941 8 1 0.001612667 -0.000115762 -0.000309705 9 6 -0.032291278 0.000715860 0.006679842 10 1 -0.001612680 -0.000115764 0.000309707 11 1 0.000703831 0.000264054 -0.001105987 12 6 0.000271244 -0.004811308 -0.001681906 13 1 -0.000456093 -0.000115977 0.000083657 14 6 0.032018262 0.004295919 -0.005661867 15 1 0.000027915 0.000115275 -0.000540925 16 1 0.000595927 -0.000348176 0.000248553 ------------------------------------------------------------------- Cartesian Forces: Max 0.032291460 RMS 0.009563729 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 1.25665 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862494 1.223516 -0.238381 2 1 0 1.291312 2.118910 0.188203 3 1 0 0.847659 1.286441 -1.316940 4 6 0 1.412041 -0.026973 0.280948 5 1 0 1.816167 -0.009497 1.277693 6 6 0 1.092215 -1.196487 -0.275307 7 1 0 0.776428 -1.266227 -1.296777 8 1 0 1.334572 -2.130048 0.197274 9 6 0 -1.092203 -1.196498 0.275308 10 1 0 -1.334544 -2.130063 -0.197274 11 1 0 -0.776420 -1.266233 1.296780 12 6 0 -1.412038 -0.026989 -0.280951 13 1 0 -1.816154 -0.009518 -1.277700 14 6 0 -0.862510 1.223505 0.238383 15 1 0 -0.847679 1.286428 1.316942 16 1 0 -1.291337 2.118896 -0.188202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080551 0.000000 3 H 1.080495 1.776314 0.000000 4 C 1.461310 2.151277 2.144022 0.000000 5 H 2.174464 2.447974 3.057709 1.075697 0.000000 6 C 2.431161 3.353556 2.703652 1.333968 2.084433 7 H 2.706738 3.732215 2.553742 2.104513 3.047675 8 H 3.414534 4.249188 3.768597 2.106165 2.428163 9 C 3.152964 4.084197 3.530340 2.763885 3.297327 10 H 4.009384 5.009740 4.205730 3.492194 4.074225 11 H 3.352851 4.118696 3.998163 2.712387 2.881190 12 C 2.595972 3.483259 2.811512 2.879437 3.584827 13 H 3.126614 4.041711 2.962591 3.584820 4.441147 14 C 1.789677 2.333070 2.312503 2.595976 3.126623 15 H 2.312505 2.557804 3.132332 2.811519 2.962606 16 H 2.333069 2.609934 2.557799 3.483261 4.041718 6 7 8 9 10 6 C 0.000000 7 H 1.071441 0.000000 8 H 1.074061 1.813808 0.000000 9 C 2.252745 2.442968 2.601315 0.000000 10 H 2.601311 2.532059 2.698120 1.074061 0.000000 11 H 2.442974 3.022891 2.532069 1.071441 1.813808 12 C 2.763882 2.712378 3.492195 1.333968 2.106165 13 H 3.297317 2.881174 4.074220 2.084433 2.428164 14 C 3.152965 3.352850 4.009386 2.431160 3.414533 15 H 3.530341 3.998162 4.205732 2.703649 3.768594 16 H 4.084197 4.118695 5.009742 3.353555 4.249188 11 12 13 14 15 11 H 0.000000 12 C 2.104512 0.000000 13 H 3.047675 1.075697 0.000000 14 C 2.706735 1.461309 2.174464 0.000000 15 H 2.553735 2.144021 3.057710 1.080495 0.000000 16 H 3.732212 2.151277 2.447976 1.080551 1.776314 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): 4.5754881 4.0108625 2.4571028 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6293656251 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) = -231.640982196 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031406495 0.003453782 0.006073398 2 1 -0.000834803 -0.000249052 -0.000155446 3 1 -0.000396073 0.000074061 0.000497808 4 6 -0.000508137 -0.003503710 0.001884357 5 1 0.000571365 0.000032042 -0.000118944 6 6 0.032953923 0.000248758 -0.007035266 7 1 -0.000401406 0.000146237 0.000991201 8 1 0.002342139 -0.000202002 -0.000480254 9 6 -0.032953792 0.000248305 0.007035049 10 1 -0.002342146 -0.000202037 0.000480249 11 1 0.000401486 0.000146217 -0.000991205 12 6 0.000507711 -0.003503757 -0.001883989 13 1 -0.000571524 0.000032021 0.000119038 14 6 0.031406787 0.003454099 -0.006073584 15 1 0.000396193 0.000074068 -0.000497869 16 1 0.000834772 -0.000249032 0.000155457 ------------------------------------------------------------------- Cartesian Forces: Max 0.032953923 RMS 0.009563924 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 1.57077 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.840549 1.225757 -0.234023 2 1 0 1.283319 2.117626 0.187344 3 1 0 0.843287 1.286851 -1.313508 4 6 0 1.411630 -0.029233 0.282318 5 1 0 1.821624 -0.008678 1.276608 6 6 0 1.115955 -1.196508 -0.279978 7 1 0 0.773156 -1.265215 -1.292312 8 1 0 1.356823 -2.130520 0.192129 9 6 0 -1.115942 -1.196520 0.279979 10 1 0 -1.356795 -2.130536 -0.192128 11 1 0 -0.773148 -1.265220 1.292315 12 6 0 -1.411627 -0.029249 -0.282320 13 1 0 -1.821612 -0.008700 -1.276614 14 6 0 -0.840564 1.225747 0.234024 15 1 0 -0.843306 1.286839 1.313510 16 1 0 -1.283344 2.117612 -0.187342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081216 0.000000 3 H 1.081216 1.770981 0.000000 4 C 1.472325 2.152786 2.145170 0.000000 5 H 2.183654 2.448967 3.056835 1.075700 0.000000 6 C 2.438304 3.351102 2.703628 1.328958 2.081314 7 H 2.707297 3.727367 2.553117 2.101132 3.045902 8 H 3.422388 4.248785 3.769495 2.103936 2.427828 9 C 3.155864 4.092506 3.541880 2.784095 3.321676 10 H 4.011830 5.016083 4.216206 3.507813 4.094119 11 H 3.337468 4.110191 3.989517 2.705737 2.883052 12 C 2.578695 3.477412 2.807152 2.879165 3.589511 13 H 3.114158 4.037950 2.963360 3.589505 4.448833 14 C 1.745053 2.304020 2.287782 2.578698 3.114166 15 H 2.287784 2.545779 3.121829 2.807158 2.963372 16 H 2.304019 2.593868 2.545775 3.477414 4.037956 6 7 8 9 10 6 C 0.000000 7 H 1.071005 0.000000 8 H 1.073909 1.814658 0.000000 9 C 2.301069 2.458762 2.644738 0.000000 10 H 2.644734 2.548701 2.740689 1.073909 0.000000 11 H 2.458767 3.011869 2.548711 1.071005 1.814659 12 C 2.784092 2.705729 3.507813 1.328958 2.103936 13 H 3.321667 2.883037 4.094115 2.081314 2.427829 14 C 3.155865 3.337467 4.011832 2.438303 3.422387 15 H 3.541880 3.989515 4.216207 2.703625 3.769492 16 H 4.092506 4.110190 5.016085 3.351101 4.248785 11 12 13 14 15 11 H 0.000000 12 C 2.101132 0.000000 13 H 3.045902 1.075700 0.000000 14 C 2.707294 1.472325 2.183654 0.000000 15 H 2.553111 2.145169 3.056836 1.081216 0.000000 16 H 3.727364 2.152786 2.448968 1.081216 1.770982 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): 4.5711055 3.9979514 2.4505125 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5687952169 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) = -231.646992585 A.U. after 11 cycles Convg = 0.1854D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028285140 0.002309065 0.005835964 2 1 -0.000955306 -0.000133214 -0.000066167 3 1 -0.000654588 0.000018536 0.000404960 4 6 -0.000659458 -0.002196939 0.001900639 5 1 0.000642628 0.000189544 -0.000164410 6 6 0.032003721 0.000036653 -0.006886941 7 1 -0.000056346 -0.000006136 0.000794520 8 1 0.002967167 -0.000217376 -0.000631722 9 6 -0.032003587 0.000036186 0.006886801 10 1 -0.002967171 -0.000217398 0.000631717 11 1 0.000056397 -0.000006155 -0.000794564 12 6 0.000659056 -0.002196986 -0.001900311 13 1 -0.000642757 0.000189529 0.000164493 14 6 0.028285405 0.002309358 -0.005836212 15 1 0.000654672 0.000018546 -0.000404953 16 1 0.000955307 -0.000133213 0.000066185 ------------------------------------------------------------------- Cartesian Forces: Max 0.032003721 RMS 0.008971889 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= -0.0013227422 Current lowest Hessian eigenvalue = 0.0009887038 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 = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 1.88487 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820131 1.227283 -0.229801 2 1 0 1.273836 2.116560 0.186827 3 1 0 0.836716 1.286671 -1.309818 4 6 0 1.411141 -0.030596 0.283770 5 1 0 1.828076 -0.006488 1.275122 6 6 0 1.140361 -1.196740 -0.284868 7 1 0 0.773042 -1.265334 -1.288246 8 1 0 1.386103 -2.130498 0.185202 9 6 0 -1.140348 -1.196753 0.284868 10 1 0 -1.386075 -2.130514 -0.185202 11 1 0 -0.773034 -1.265340 1.288249 12 6 0 -1.411138 -0.030612 -0.283772 13 1 0 -1.828065 -0.006510 -1.275128 14 6 0 -0.820146 1.227273 0.229802 15 1 0 -0.836735 1.286659 1.309820 16 1 0 -1.273861 2.116546 -0.186825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081777 0.000000 3 H 1.081776 1.766277 0.000000 4 C 1.481656 2.153725 2.145851 0.000000 5 H 2.191560 2.449266 3.055645 1.075730 0.000000 6 C 2.445704 3.349369 2.703711 1.325354 2.079236 7 H 2.708443 3.723418 2.552891 2.098328 3.044445 8 H 3.430342 4.248542 3.770140 2.102363 2.427897 9 C 3.159796 4.100724 3.552352 2.805355 3.347966 10 H 4.017977 5.025055 4.228797 3.529024 4.120049 11 H 3.325029 4.103664 3.981709 2.702626 2.889750 12 C 2.561986 3.470000 2.800153 2.878777 3.594891 13 H 3.102885 4.033178 2.962192 3.594885 4.457706 14 C 1.703451 2.275399 2.262554 2.561989 3.102892 15 H 2.262556 2.530683 3.108527 2.800157 2.962203 16 H 2.275398 2.574951 2.530680 3.470001 4.033184 6 7 8 9 10 6 C 0.000000 7 H 1.070699 0.000000 8 H 1.073899 1.815324 0.000000 9 C 2.350794 2.477994 2.695323 0.000000 10 H 2.695320 2.574302 2.796814 1.073899 0.000000 11 H 2.477999 3.004776 2.574312 1.070699 1.815324 12 C 2.805352 2.702619 3.529024 1.325353 2.102363 13 H 3.347958 2.889736 4.120045 2.079236 2.427898 14 C 3.159796 3.325028 4.017978 2.445702 3.430341 15 H 3.552352 3.981707 4.228798 2.703708 3.770137 16 H 4.100725 4.103663 5.025056 3.349368 4.248542 11 12 13 14 15 11 H 0.000000 12 C 2.098328 0.000000 13 H 3.044445 1.075730 0.000000 14 C 2.708440 1.481656 2.191560 0.000000 15 H 2.552885 2.145851 3.055646 1.081776 0.000000 16 H 3.723415 2.153725 2.449267 1.081777 1.766277 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): 4.5678022 3.9791400 2.4421220 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4787884851 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) = -231.652568887 A.U. after 11 cycles Convg = 0.1616D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023415289 0.001123222 0.005022930 2 1 -0.000923845 -0.000036975 -0.000013009 3 1 -0.000743243 -0.000043984 0.000263126 4 6 -0.000606670 -0.001138121 0.001748493 5 1 0.000670355 0.000324674 -0.000210860 6 6 0.030088322 0.000069235 -0.006369629 7 1 0.000281354 -0.000160260 0.000588793 8 1 0.003399556 -0.000137650 -0.000747378 9 6 -0.030088233 0.000068801 0.006369481 10 1 -0.003399561 -0.000137684 0.000747370 11 1 -0.000281292 -0.000160283 -0.000588800 12 6 0.000606318 -0.001138158 -0.001748212 13 1 -0.000670462 0.000324658 0.000210930 14 6 0.023415539 0.001123451 -0.005023076 15 1 0.000743319 -0.000043972 -0.000263170 16 1 0.000923832 -0.000036953 0.000013010 ------------------------------------------------------------------- Cartesian Forces: Max 0.030088322 RMS 0.008010510 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 = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 2.19892 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802075 1.228036 -0.226043 2 1 0 1.263986 2.115652 0.186330 3 1 0 0.829111 1.285743 -1.306392 4 6 0 1.410751 -0.031231 0.285224 5 1 0 1.835483 -0.002878 1.273197 6 6 0 1.165748 -1.196959 -0.289910 7 1 0 0.776457 -1.266797 -1.284669 8 1 0 1.422629 -2.129592 0.176690 9 6 0 -1.165736 -1.196972 0.289910 10 1 0 -1.422601 -2.129608 -0.176689 11 1 0 -0.776448 -1.266804 1.284672 12 6 0 -1.410748 -0.031247 -0.285226 13 1 0 -1.835474 -0.002900 -1.273202 14 6 0 -0.802091 1.228026 0.226044 15 1 0 -0.829128 1.285730 1.306394 16 1 0 -1.264011 2.115637 -0.186328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082254 0.000000 3 H 1.082227 1.762409 0.000000 4 C 1.489172 2.154164 2.146151 0.000000 5 H 2.197909 2.448685 3.054114 1.075776 0.000000 6 C 2.452945 3.348111 2.703770 1.322773 2.077902 7 H 2.710265 3.720549 2.553176 2.096071 3.043305 8 H 3.438160 4.248218 3.770452 2.101200 2.428104 9 C 3.165304 4.109471 3.562509 2.827942 3.376393 10 H 4.028076 5.037040 4.243944 3.555902 4.152140 11 H 3.316356 4.100089 3.975792 2.703586 2.901694 12 C 2.546740 3.462043 2.791812 2.878588 3.601042 13 H 3.093285 4.028045 2.960019 3.601037 4.467670 14 C 1.666653 2.249028 2.238864 2.546743 3.093291 15 H 2.238865 2.514844 3.094577 2.791815 2.960028 16 H 2.249028 2.555317 2.514841 3.462045 4.028050 6 7 8 9 10 6 C 0.000000 7 H 1.070500 0.000000 8 H 1.074014 1.815908 0.000000 9 C 2.402501 2.501257 2.753585 0.000000 10 H 2.753581 2.609199 2.867091 1.074014 0.000000 11 H 2.501262 3.002170 2.609208 1.070500 1.815908 12 C 2.827940 2.703579 3.555902 1.322772 2.101200 13 H 3.376386 2.901681 4.152137 2.077902 2.428105 14 C 3.165305 3.316355 4.028078 2.452944 3.438159 15 H 3.562508 3.975790 4.243945 2.703767 3.770449 16 H 4.109472 4.100089 5.037041 3.348110 4.248218 11 12 13 14 15 11 H 0.000000 12 C 2.096071 0.000000 13 H 3.043305 1.075776 0.000000 14 C 2.710263 1.489171 2.197909 0.000000 15 H 2.553170 2.146151 3.054115 1.082227 0.000000 16 H 3.720546 2.154165 2.448686 1.082254 1.762409 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): 4.5662204 3.9521553 2.4313265 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3372064293 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) = -231.657546165 A.U. after 11 cycles Convg = 0.1700D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017643137 0.000088372 0.003797359 2 1 -0.000760164 0.000016890 -0.000007032 3 1 -0.000683722 -0.000108325 0.000119700 4 6 -0.000257353 -0.000380804 0.001484392 5 1 0.000658486 0.000416363 -0.000247795 6 6 0.027658595 0.000224590 -0.005593165 7 1 0.000568711 -0.000289598 0.000388073 8 1 0.003594109 0.000032673 -0.000819502 9 6 -0.027658500 0.000224172 0.005593086 10 1 -0.003594119 0.000032638 0.000819495 11 1 -0.000568678 -0.000289621 -0.000388119 12 6 0.000257045 -0.000380834 -0.001484151 13 1 -0.000658573 0.000416353 0.000247857 14 6 0.017643360 0.000088549 -0.003797538 15 1 0.000683768 -0.000108314 -0.000119696 16 1 0.000760172 0.000016896 0.000007037 ------------------------------------------------------------------- Cartesian Forces: Max 0.027658595 RMS 0.006893064 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 = 0.31394 NET REACTION COORDINATE UP TO THIS POINT = 2.51287 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787316 1.227995 -0.223106 2 1 0 1.255063 2.114790 0.185463 3 1 0 0.821617 1.283890 -1.303670 4 6 0 1.410785 -0.031282 0.286595 5 1 0 1.843774 0.002066 1.270867 6 6 0 1.192308 -1.196996 -0.295004 7 1 0 0.783660 -1.269675 -1.281678 8 1 0 1.466011 -2.127383 0.166942 9 6 0 -1.192296 -1.197009 0.295004 10 1 0 -1.465984 -2.127400 -0.166942 11 1 0 -0.783650 -1.269681 1.281681 12 6 0 -1.410783 -0.031299 -0.286596 13 1 0 -1.843766 0.002044 -1.270872 14 6 0 -0.787331 1.227985 0.223107 15 1 0 -0.821634 1.283878 1.303671 16 1 0 -1.255088 2.114775 -0.185460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082645 0.000000 3 H 1.082553 1.759484 0.000000 4 C 1.494753 2.154090 2.146099 0.000000 5 H 2.202489 2.447097 3.052232 1.075818 0.000000 6 C 2.459627 3.347045 2.703630 1.320937 2.077043 7 H 2.712737 3.718780 2.553942 2.094369 3.042475 8 H 3.445478 4.247454 3.770242 2.100239 2.428149 9 C 3.173002 4.119414 3.573019 2.852195 3.407023 10 H 4.042176 5.052174 4.261710 3.588204 4.190038 11 H 3.312205 4.100328 3.972613 2.709129 2.919044 12 C 2.534066 3.454747 2.783482 2.879201 3.608178 13 H 3.085994 4.023350 2.957782 3.608174 4.478659 14 C 1.636649 2.226929 2.218759 2.534068 3.086000 15 H 2.218759 2.500696 3.081965 2.783485 2.957790 16 H 2.226929 2.537409 2.500694 3.454748 4.023354 6 7 8 9 10 6 C 0.000000 7 H 1.070422 0.000000 8 H 1.074210 1.816526 0.000000 9 C 2.456511 2.528954 2.819324 0.000000 10 H 2.819321 2.653154 2.950944 1.074210 0.000000 11 H 2.528958 3.004542 2.653162 1.070422 1.816526 12 C 2.852193 2.709122 3.588204 1.320937 2.100239 13 H 3.407017 2.919033 4.190034 2.077043 2.428150 14 C 3.173002 3.312204 4.042177 2.459626 3.445477 15 H 3.573018 3.972610 4.261710 2.703626 3.770239 16 H 4.119414 4.100328 5.052175 3.347044 4.247454 11 12 13 14 15 11 H 0.000000 12 C 2.094369 0.000000 13 H 3.042475 1.075818 0.000000 14 C 2.712735 1.494753 2.202489 0.000000 15 H 2.553936 2.146098 3.052232 1.082553 0.000000 16 H 3.718777 2.154090 2.447099 1.082645 1.759485 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): 4.5668718 3.9148521 2.4174713 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1160859380 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) = -231.661878740 A.U. after 11 cycles Convg = 0.1846D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012039211 -0.000680770 0.002472232 2 1 -0.000522108 0.000033328 -0.000039636 3 1 -0.000529232 -0.000166277 -0.000020203 4 6 0.000406960 0.000071942 0.001150595 5 1 0.000618926 0.000458237 -0.000262367 6 6 0.024997546 0.000403420 -0.004681196 7 1 0.000799195 -0.000376765 0.000221558 8 1 0.003540898 0.000257049 -0.000843797 9 6 -0.024997506 0.000403046 0.004681080 10 1 -0.003540912 0.000257018 0.000843793 11 1 -0.000799139 -0.000376791 -0.000221550 12 6 -0.000407200 0.000071908 -0.001150395 13 1 -0.000618998 0.000458227 0.000262416 14 6 0.012039403 -0.000680652 -0.002472310 15 1 0.000529279 -0.000166264 0.000020155 16 1 0.000522098 0.000033346 0.000039628 ------------------------------------------------------------------- Cartesian Forces: Max 0.024997546 RMS 0.005828658 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 = 0.31381 NET REACTION COORDINATE UP TO THIS POINT = 2.82667 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776332 1.227209 -0.221221 2 1 0 1.248201 2.113865 0.183833 3 1 0 0.815263 1.280990 -1.302016 4 6 0 1.411688 -0.030921 0.287777 5 1 0 1.852725 0.008095 1.268284 6 6 0 1.219871 -1.196718 -0.299977 7 1 0 0.794846 -1.273891 -1.279318 8 1 0 1.514481 -2.123593 0.156649 9 6 0 -1.219858 -1.196732 0.299978 10 1 0 -1.514455 -2.123611 -0.156649 11 1 0 -0.794836 -1.273898 1.279320 12 6 0 -1.411686 -0.030937 -0.287779 13 1 0 -1.852718 0.008073 -1.268288 14 6 0 -0.776347 1.227199 0.221222 15 1 0 -0.815279 1.280978 1.302017 16 1 0 -1.248227 2.113850 -0.183831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083000 0.000000 3 H 1.082833 1.757517 0.000000 4 C 1.498548 2.153518 2.145758 0.000000 5 H 2.205331 2.444534 3.050087 1.075839 0.000000 6 C 2.465431 3.345868 2.703114 1.319596 2.076421 7 H 2.715771 3.717961 2.555064 2.093145 3.041853 8 H 3.451887 4.245903 3.769323 2.099295 2.427805 9 C 3.183066 4.130963 3.584300 2.878246 3.439475 10 H 4.059540 5.069950 4.281443 3.624800 4.232316 11 H 3.312963 4.105000 3.972803 2.719724 2.941633 12 C 2.524833 3.449289 2.776532 2.881442 3.616522 13 H 3.081322 4.019791 2.956277 3.616518 4.490490 14 C 1.614486 2.210513 2.203717 2.524835 3.081326 15 H 2.203717 2.490379 3.072402 2.776534 2.956284 16 H 2.210513 2.523357 2.490378 3.449290 4.019794 6 7 8 9 10 6 C 0.000000 7 H 1.070379 0.000000 8 H 1.074430 1.817105 0.000000 9 C 2.512414 2.561086 2.890714 0.000000 10 H 2.890711 2.704677 3.045096 1.074430 0.000000 11 H 2.561090 3.012261 2.704684 1.070379 1.817105 12 C 2.878244 2.719718 3.624801 1.319596 2.099295 13 H 3.439469 2.941623 4.232313 2.076421 2.427806 14 C 3.183066 3.312962 4.059541 2.465430 3.451886 15 H 3.584299 3.972801 4.281443 2.703112 3.769321 16 H 4.130964 4.105000 5.069952 3.345868 4.245903 11 12 13 14 15 11 H 0.000000 12 C 2.093145 0.000000 13 H 3.041854 1.075839 0.000000 14 C 2.715769 1.498548 2.205331 0.000000 15 H 2.555059 2.145757 3.050088 1.082833 0.000000 16 H 3.717958 2.153518 2.444536 1.083000 1.757517 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): 4.5700735 3.8666981 2.4003350 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7981719864 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) = -231.665620452 A.U. after 11 cycles Convg = 0.1814D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007529969 -0.001137245 0.001322670 2 1 -0.000317044 0.000006610 -0.000098832 3 1 -0.000375085 -0.000210668 -0.000093587 4 6 0.001260438 0.000337375 0.000815827 5 1 0.000566802 0.000451327 -0.000245358 6 6 0.022342868 0.000475777 -0.003711290 7 1 0.000936884 -0.000405124 0.000046766 8 1 0.003289116 0.000482123 -0.000820390 9 6 -0.022342790 0.000475422 0.003711274 10 1 -0.003289137 0.000482093 0.000820387 11 1 -0.000936877 -0.000405149 -0.000046829 12 6 -0.001260632 0.000337346 -0.000815666 13 1 -0.000566863 0.000451325 0.000245399 14 6 0.007530129 -0.001137161 -0.001322802 15 1 0.000375103 -0.000210658 0.000093599 16 1 0.000317057 0.000006606 0.000098831 ------------------------------------------------------------------- Cartesian Forces: Max 0.022342868 RMS 0.004953836 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 = 0.31375 NET REACTION COORDINATE UP TO THIS POINT = 3.14042 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768778 1.225783 -0.220355 2 1 0 1.243459 2.112832 0.181265 3 1 0 0.810151 1.277060 -1.301381 4 6 0 1.413840 -0.030262 0.288703 5 1 0 1.862102 0.014836 1.265662 6 6 0 1.248006 -1.196116 -0.304649 7 1 0 0.809603 -1.279056 -1.277657 8 1 0 1.565615 -2.118242 0.146480 9 6 0 -1.247993 -1.196130 0.304650 10 1 0 -1.565588 -2.118260 -0.146480 11 1 0 -0.809593 -1.279063 1.277660 12 6 0 -1.413838 -0.030278 -0.288704 13 1 0 -1.862095 0.014814 -1.265665 14 6 0 -0.768793 1.225774 0.220356 15 1 0 -0.810167 1.277048 1.301382 16 1 0 -1.243484 2.112817 -0.181263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083271 0.000000 3 H 1.083032 1.756278 0.000000 4 C 1.500964 2.152539 2.145203 0.000000 5 H 2.206806 2.441356 3.047871 1.075835 0.000000 6 C 2.470296 3.344439 2.702183 1.318630 2.075908 7 H 2.719149 3.717739 2.556225 2.092384 3.041444 8 H 3.457169 4.243463 3.767638 2.098315 2.427034 9 C 3.195100 4.143885 3.596103 2.906004 3.473136 10 H 4.078891 5.089234 4.301875 3.664166 4.277067 11 H 3.318066 4.113642 3.976026 2.735177 2.968547 12 C 2.519162 3.446015 2.771421 2.886028 3.626275 13 H 3.079061 4.017431 2.955578 3.626271 4.503028 14 C 1.599485 2.199445 2.193486 2.519163 3.079065 15 H 2.193486 2.484064 3.065911 2.771422 2.955583 16 H 2.199445 2.513227 2.484063 3.446015 4.017434 6 7 8 9 10 6 C 0.000000 7 H 1.070430 0.000000 8 H 1.074573 1.817678 0.000000 9 C 2.569291 2.596974 2.965079 0.000000 10 H 2.965077 2.761406 3.144878 1.074573 0.000000 11 H 2.596978 3.025135 2.761413 1.070430 1.817678 12 C 2.906002 2.735172 3.664166 1.318630 2.098315 13 H 3.473130 2.968538 4.277064 2.075908 2.427035 14 C 3.195100 3.318064 4.078892 2.470295 3.457169 15 H 3.596103 3.976024 4.301875 2.702180 3.767636 16 H 4.143886 4.113642 5.089235 3.344438 4.243463 11 12 13 14 15 11 H 0.000000 12 C 2.092384 0.000000 13 H 3.041444 1.075835 0.000000 14 C 2.719147 1.500964 2.206806 0.000000 15 H 2.556221 2.145203 3.047872 1.083032 0.000000 16 H 3.717737 2.152539 2.441358 1.083271 1.756278 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): 4.5758005 3.8094238 2.3803383 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3895284393 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) = -231.668870545 A.U. after 10 cycles Convg = 0.9532D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004543019 -0.001379098 0.000508069 2 1 -0.000172251 -0.000013939 -0.000156629 3 1 -0.000250863 -0.000234122 -0.000136844 4 6 0.002089986 0.000465593 0.000500690 5 1 0.000519635 0.000415047 -0.000201527 6 6 0.019822929 0.000496088 -0.002829397 7 1 0.001013081 -0.000380520 -0.000082016 8 1 0.002925618 0.000631108 -0.000745732 9 6 -0.019822954 0.000495804 0.002829251 10 1 -0.002925640 0.000631083 0.000745732 11 1 -0.001013003 -0.000380549 0.000082078 12 6 -0.002090108 0.000465540 -0.000500546 13 1 -0.000519690 0.000415039 0.000201549 14 6 0.004543144 -0.001379043 -0.000508070 15 1 0.000250902 -0.000234108 0.000136779 16 1 0.000172234 -0.000013922 0.000156615 ------------------------------------------------------------------- Cartesian Forces: Max 0.019822954 RMS 0.004282720 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 = 0.31385 NET REACTION COORDINATE UP TO THIS POINT = 3.45428 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763583 1.223841 -0.220313 2 1 0 1.240359 2.111731 0.177643 3 1 0 0.806066 1.272210 -1.301645 4 6 0 1.417413 -0.029410 0.289338 5 1 0 1.871774 0.022014 1.263159 6 6 0 1.276350 -1.195211 -0.308878 7 1 0 0.827551 -1.284701 -1.276609 8 1 0 1.617184 -2.111597 0.137029 9 6 0 -1.276338 -1.195225 0.308878 10 1 0 -1.617158 -2.111616 -0.137029 11 1 0 -0.827540 -1.284709 1.276611 12 6 0 -1.417412 -0.029426 -0.289339 13 1 0 -1.871769 0.021991 -1.263162 14 6 0 -0.763598 1.223831 0.220313 15 1 0 -0.806081 1.272198 1.301646 16 1 0 -1.240385 2.111716 -0.177641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083528 0.000000 3 H 1.083248 1.755477 0.000000 4 C 1.502622 2.151350 2.144571 0.000000 5 H 2.207524 2.438021 3.045808 1.075833 0.000000 6 C 2.474386 3.342732 2.700911 1.317897 2.075443 7 H 2.722616 3.717662 2.557124 2.091861 3.041106 8 H 3.461426 4.240300 3.765348 2.097287 2.425960 9 C 3.208301 4.157757 3.608106 2.935268 3.507553 10 H 4.098797 5.108922 4.321877 3.704861 4.322678 11 H 3.326451 4.125499 3.981697 2.755050 2.999001 12 C 2.516382 3.444760 2.768190 2.893285 3.637532 13 H 3.078483 4.016002 2.955559 3.637529 4.516239 14 C 1.589475 2.192266 2.186903 2.516383 3.078486 15 H 2.186903 2.481153 3.062050 2.768191 2.955563 16 H 2.192266 2.506056 2.481152 3.444761 4.016005 6 7 8 9 10 6 C 0.000000 7 H 1.070483 0.000000 8 H 1.074600 1.818145 0.000000 9 C 2.626374 2.635930 3.040022 0.000000 10 H 3.040020 2.821176 3.245932 1.074600 0.000000 11 H 2.635933 3.042740 2.821182 1.070483 1.818145 12 C 2.935267 2.755046 3.704861 1.317897 2.097287 13 H 3.507548 2.998992 4.322676 2.075443 2.425960 14 C 3.208301 3.326450 4.098797 2.474385 3.461426 15 H 3.608105 3.981695 4.321877 2.700909 3.765346 16 H 4.157757 4.125499 5.108923 3.342732 4.240300 11 12 13 14 15 11 H 0.000000 12 C 2.091861 0.000000 13 H 3.041106 1.075833 0.000000 14 C 2.722614 1.502622 2.207524 0.000000 15 H 2.557120 2.144571 3.045808 1.083247 0.000000 16 H 3.717660 2.151350 2.438022 1.083528 1.755477 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): 4.5838672 3.7459256 2.3582792 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9139279827 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) = -231.671718975 A.U. after 10 cycles Convg = 0.8820D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002695928 -0.001492185 -0.000047473 2 1 -0.000120707 -0.000041285 -0.000206073 3 1 -0.000199823 -0.000243912 -0.000114042 4 6 0.002702721 0.000586471 0.000261722 5 1 0.000472754 0.000367992 -0.000151944 6 6 0.017538058 0.000471577 -0.002064618 7 1 0.000999475 -0.000326651 -0.000214995 8 1 0.002542442 0.000678160 -0.000632365 9 6 -0.017537927 0.000471271 0.002064735 10 1 -0.002542467 0.000678139 0.000632366 11 1 -0.000999541 -0.000326672 0.000214845 12 6 -0.002702838 0.000586450 -0.000261627 13 1 -0.000472803 0.000368000 0.000151968 14 6 0.002696029 -0.001492145 0.000047334 15 1 0.000199819 -0.000243904 0.000114090 16 1 0.000120736 -0.000041305 0.000206076 ------------------------------------------------------------------- Cartesian Forces: Max 0.017538058 RMS 0.003754496 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 = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 3.76829 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760048 1.221422 -0.220942 2 1 0 1.237839 2.110656 0.173055 3 1 0 0.802152 1.266544 -1.302479 4 6 0 1.422335 -0.028335 0.289716 5 1 0 1.881688 0.029493 1.260847 6 6 0 1.304716 -1.194086 -0.312631 7 1 0 0.847769 -1.290368 -1.276172 8 1 0 1.668195 -2.104034 0.128432 9 6 0 -1.304703 -1.194101 0.312631 10 1 0 -1.668169 -2.104054 -0.128432 11 1 0 -0.847759 -1.290377 1.276174 12 6 0 -1.422333 -0.028352 -0.289717 13 1 0 -1.881683 0.029471 -1.260850 14 6 0 -0.760063 1.221412 0.220943 15 1 0 -0.802167 1.266533 1.302480 16 1 0 -1.237864 2.110642 -0.173054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083631 0.000000 3 H 1.083296 1.754865 0.000000 4 C 1.503757 2.150100 2.143927 0.000000 5 H 2.207820 2.434969 3.044065 1.075847 0.000000 6 C 2.477851 3.340911 2.699458 1.317434 2.075060 7 H 2.725857 3.717443 2.557455 2.091616 3.040968 8 H 3.464888 4.236840 3.762756 2.096422 2.424847 9 C 3.222211 4.171980 3.619695 2.965851 3.542511 10 H 4.118687 5.128310 4.340714 3.746287 4.368479 11 H 3.336994 4.139277 3.988671 2.778340 3.031860 12 C 2.515840 3.444711 2.766004 2.903081 3.650226 13 H 3.079107 4.014827 2.955512 3.650223 4.530113 14 C 1.583035 2.187387 2.182513 2.515841 3.079110 15 H 2.182514 2.479873 3.059354 2.766005 2.955517 16 H 2.187386 2.499780 2.479872 3.444711 4.014830 6 7 8 9 10 6 C 0.000000 7 H 1.070739 0.000000 8 H 1.074550 1.818808 0.000000 9 C 2.683285 2.677069 3.114487 0.000000 10 H 3.114485 2.882592 3.346238 1.074551 0.000000 11 H 2.677073 3.064194 2.882599 1.070738 1.818807 12 C 2.965849 2.778335 3.746288 1.317434 2.096422 13 H 3.542506 3.031851 4.368476 2.075061 2.424847 14 C 3.222211 3.336992 4.118688 2.477851 3.464887 15 H 3.619694 3.988669 4.340714 2.699455 3.762754 16 H 4.171980 4.139276 5.128310 3.340910 4.236840 11 12 13 14 15 11 H 0.000000 12 C 2.091616 0.000000 13 H 3.040968 1.075847 0.000000 14 C 2.725855 1.503757 2.207820 0.000000 15 H 2.557451 2.143927 3.044066 1.083296 0.000000 16 H 3.717441 2.150100 2.434970 1.083631 1.754865 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): 4.5940103 3.6785919 2.3348259 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3927982389 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) = -231.674227608 A.U. after 10 cycles Convg = 0.8170D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001842537 -0.001595612 -0.000331031 2 1 -0.000048808 -0.000008286 -0.000228114 3 1 -0.000141760 -0.000242287 -0.000166345 4 6 0.003089653 0.000590940 0.000048914 5 1 0.000426596 0.000330334 -0.000112540 6 6 0.015439008 0.000536673 -0.001520781 7 1 0.001007545 -0.000270739 -0.000211898 8 1 0.002161344 0.000659093 -0.000506723 9 6 -0.015439202 0.000536525 0.001520414 10 1 -0.002161367 0.000659072 0.000506721 11 1 -0.001007344 -0.000270774 0.000212164 12 6 -0.003089680 0.000590847 -0.000048777 13 1 -0.000426634 0.000330314 0.000112540 14 6 0.001842614 -0.001595580 0.000331129 15 1 0.000141809 -0.000242270 0.000166234 16 1 0.000048763 -0.000008250 0.000228091 ------------------------------------------------------------------- Cartesian Forces: Max 0.015439202 RMS 0.003315839 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 4.08241 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757040 1.218604 -0.222101 2 1 0 1.236113 2.109618 0.167201 3 1 0 0.798575 1.260035 -1.304064 4 6 0 1.428444 -0.027154 0.289841 5 1 0 1.891635 0.037333 1.258765 6 6 0 1.333023 -1.192689 -0.315843 7 1 0 0.870503 -1.296044 -1.276016 8 1 0 1.717391 -2.095772 0.121254 9 6 0 -1.333011 -1.192704 0.315844 10 1 0 -1.717366 -2.095792 -0.121254 11 1 0 -0.870490 -1.296053 1.276017 12 6 0 -1.428443 -0.027170 -0.289842 13 1 0 -1.891631 0.037310 -1.258768 14 6 0 -0.757054 1.218595 0.222102 15 1 0 -0.798590 1.260024 1.304064 16 1 0 -1.236139 2.109603 -0.167200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083962 0.000000 3 H 1.083552 1.754381 0.000000 4 C 1.504919 2.148912 2.143390 0.000000 5 H 2.208093 2.432198 3.042676 1.075881 0.000000 6 C 2.480903 3.338855 2.697790 1.316978 2.074703 7 H 2.728931 3.716864 2.557245 2.091241 3.040677 8 H 3.467745 4.233089 3.759946 2.095493 2.423722 9 C 3.236063 4.186624 3.630935 2.997468 3.577769 10 H 4.137400 5.147011 4.357817 3.787398 4.413566 11 H 3.349136 4.155219 3.997022 2.804951 3.067173 12 C 2.516521 3.445956 2.764987 2.915105 3.664050 13 H 3.079869 4.013805 2.955388 3.664048 4.544346 14 C 1.577909 2.183953 2.179651 2.516522 3.079871 15 H 2.179651 2.480783 3.058311 2.764987 2.955391 16 H 2.183954 2.494765 2.480783 3.445957 4.013807 6 7 8 9 10 6 C 0.000000 7 H 1.070765 0.000000 8 H 1.074407 1.819106 0.000000 9 C 2.739848 2.720325 3.187216 0.000000 10 H 3.187214 2.944510 3.443307 1.074407 0.000000 11 H 2.720327 3.089325 2.944513 1.070766 1.819107 12 C 2.997467 2.804948 3.787398 1.316978 2.095494 13 H 3.577765 3.067168 4.413563 2.074703 2.423722 14 C 3.236063 3.349136 4.137400 2.480903 3.467745 15 H 3.630933 3.997020 4.357816 2.697788 3.759945 16 H 4.186624 4.155219 5.147011 3.338855 4.233089 11 12 13 14 15 11 H 0.000000 12 C 2.091241 0.000000 13 H 3.040678 1.075881 0.000000 14 C 2.728930 1.504919 2.208093 0.000000 15 H 2.557241 2.143390 3.042676 1.083552 0.000000 16 H 3.716862 2.148912 2.432199 1.083962 1.754381 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): 4.6062112 3.6096926 2.3107208 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8528375619 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) = -231.676440226 A.U. after 10 cycles Convg = 0.7662D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000989873 -0.001588951 -0.000624833 2 1 -0.000133605 -0.000082154 -0.000269736 3 1 -0.000199711 -0.000245734 -0.000069762 4 6 0.003150636 0.000791780 -0.000039580 5 1 0.000363072 0.000287274 -0.000081597 6 6 0.013633190 0.000487216 -0.001003938 7 1 0.000871819 -0.000217962 -0.000355072 8 1 0.001868485 0.000568697 -0.000374613 9 6 -0.013632747 0.000486830 0.001004580 10 1 -0.001868500 0.000568697 0.000374626 11 1 -0.000872178 -0.000217958 0.000354503 12 6 -0.003150763 0.000791842 0.000039558 13 1 -0.000363117 0.000287314 0.000081626 14 6 0.000989935 -0.001588941 0.000624583 15 1 0.000199669 -0.000245738 0.000069901 16 1 0.000133688 -0.000082213 0.000269755 ------------------------------------------------------------------- Cartesian Forces: Max 0.013633190 RMS 0.002935886 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 4.39658 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755375 1.215269 -0.223892 2 1 0 1.233187 2.108708 0.160646 3 1 0 0.793762 1.252761 -1.305829 4 6 0 1.435393 -0.025575 0.289796 5 1 0 1.901392 0.045417 1.256939 6 6 0 1.361203 -1.191205 -0.318677 7 1 0 0.893839 -1.301274 -1.276507 8 1 0 1.765865 -2.087160 0.114705 9 6 0 -1.361189 -1.191220 0.318678 10 1 0 -1.765840 -2.087180 -0.114706 11 1 0 -0.893831 -1.301283 1.276508 12 6 0 -1.435392 -0.025592 -0.289797 13 1 0 -1.901388 0.045395 -1.256941 14 6 0 -0.755389 1.215260 0.223893 15 1 0 -0.793778 1.252750 1.305830 16 1 0 -1.233211 2.108694 -0.160644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083701 0.000000 3 H 1.083267 1.753935 0.000000 4 C 1.505323 2.147727 2.142862 0.000000 5 H 2.207888 2.430128 3.041760 1.075899 0.000000 6 C 2.483370 3.336999 2.696188 1.316980 2.074513 7 H 2.731329 3.715984 2.556163 2.091409 3.040902 8 H 3.470126 4.229795 3.757390 2.095232 2.423004 9 C 3.250449 4.200630 3.640863 3.029924 3.613038 10 H 4.156274 5.164829 4.373276 3.829064 4.458472 11 H 3.362159 4.171018 4.004944 2.833075 3.102782 12 C 2.518638 3.446658 2.763266 2.928709 3.678527 13 H 3.081263 4.011530 2.953635 3.678525 4.558588 14 C 1.575728 2.180982 2.177459 2.518639 3.081266 15 H 2.177459 2.480463 3.056313 2.763267 2.953639 16 H 2.180981 2.487236 2.480461 3.446658 4.011531 6 7 8 9 10 6 C 0.000000 7 H 1.071439 0.000000 8 H 1.074387 1.820307 0.000000 9 C 2.796004 2.764395 3.259261 0.000000 10 H 3.259259 3.006879 3.539148 1.074387 0.000000 11 H 2.764400 3.116672 3.006887 1.071437 1.820305 12 C 3.029922 2.833068 3.829064 1.316980 2.095232 13 H 3.613034 3.102772 4.458469 2.074514 2.423005 14 C 3.250448 3.362156 4.156275 2.483370 3.470126 15 H 3.640863 4.004941 4.373277 2.696186 3.757388 16 H 4.200629 4.171015 5.164829 3.336999 4.229795 11 12 13 14 15 11 H 0.000000 12 C 2.091408 0.000000 13 H 3.040901 1.075899 0.000000 14 C 2.731328 1.505323 2.207888 0.000000 15 H 2.556160 2.142861 3.041760 1.083267 0.000000 16 H 3.715983 2.147728 2.430129 1.083700 1.753935 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): 4.6201310 3.5398095 2.2861133 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2938966251 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 390499 trying DSYEV. SCF Done: E(RHF) = -231.678389351 A.U. after 10 cycles Convg = 0.7124D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001491874 -0.001716359 -0.000527621 2 1 0.000103374 0.000093627 -0.000246056 3 1 -0.000062460 -0.000235897 -0.000300929 4 6 0.003223788 0.000459688 -0.000277640 5 1 0.000328068 0.000275850 -0.000050639 6 6 0.011847446 0.000749888 -0.000807266 7 1 0.001007367 -0.000180663 -0.000078106 8 1 0.001504053 0.000553894 -0.000286367 9 6 -0.011848373 0.000750149 0.000805767 10 1 -0.001504094 0.000553837 0.000286334 11 1 -0.001006530 -0.000180741 0.000079326 12 6 -0.003223667 0.000459402 0.000277950 13 1 -0.000328070 0.000275757 0.000050596 14 6 0.001491942 -0.001716307 0.000527971 15 1 0.000062559 -0.000235866 0.000300669 16 1 -0.000103530 0.000093741 0.000246010 ------------------------------------------------------------------- Cartesian Forces: Max 0.011848373 RMS 0.002596769 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 = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 4.71073 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751583 1.211752 -0.225942 2 1 0 1.233157 2.107711 0.151520 3 1 0 0.790024 1.244215 -1.308963 4 6 0 1.443105 -0.024262 0.289483 5 1 0 1.910770 0.054196 1.255361 6 6 0 1.389211 -1.189223 -0.320709 7 1 0 0.921417 -1.307125 -1.276426 8 1 0 1.810339 -2.077831 0.111114 9 6 0 -1.389199 -1.189238 0.320708 10 1 0 -1.810315 -2.077853 -0.111113 11 1 0 -0.921397 -1.307134 1.276427 12 6 0 -1.443104 -0.024279 -0.289483 13 1 0 -1.910768 0.054172 -1.255362 14 6 0 -0.751597 1.211743 0.225943 15 1 0 -0.790037 1.244205 1.308963 16 1 0 -1.233183 2.107697 -0.151519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084958 0.000000 3 H 1.084189 1.753569 0.000000 4 C 1.507182 2.146724 2.142563 0.000000 5 H 2.208599 2.427869 3.041048 1.076005 0.000000 6 C 2.486007 3.334235 2.693936 1.316196 2.074152 7 H 2.734428 3.714474 2.554928 2.090446 3.040059 8 H 3.472165 4.225344 3.754151 2.093758 2.421761 9 C 3.262902 4.216071 3.650552 3.062693 3.648219 10 H 4.171092 5.181761 4.385515 3.868133 4.501040 11 H 3.376501 4.191502 4.015294 2.865429 3.142425 12 C 2.519615 3.449962 2.763200 2.943705 3.693396 13 H 3.080229 4.010063 2.951839 3.693394 4.572514 14 C 1.569634 2.178887 2.175680 2.519615 3.080230 15 H 2.175679 2.485686 3.057798 2.763199 2.951839 16 H 2.178888 2.484888 2.485688 3.449964 4.010065 6 7 8 9 10 6 C 0.000000 7 H 1.070574 0.000000 8 H 1.073985 1.819186 0.000000 9 C 2.851487 2.811348 3.327246 0.000000 10 H 3.327246 3.068279 3.627468 1.073985 0.000000 11 H 2.811344 3.148495 3.068274 1.070578 1.819190 12 C 3.062691 2.865433 3.868131 1.316195 2.093758 13 H 3.648215 3.142427 4.501037 2.074151 2.421761 14 C 3.262901 3.376504 4.171091 2.486006 3.472165 15 H 3.650551 4.015295 4.385513 2.693935 3.754151 16 H 4.216071 4.191506 5.181761 3.334234 4.225344 11 12 13 14 15 11 H 0.000000 12 C 2.090448 0.000000 13 H 3.040061 1.076005 0.000000 14 C 2.734427 1.507182 2.208600 0.000000 15 H 2.554925 2.142563 3.041049 1.084188 0.000000 16 H 3.714473 2.146724 2.427870 1.084959 1.753569 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): 4.6364388 3.4723047 2.2623052 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7746378934 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) = -231.680100195 A.U. after 10 cycles Convg = 0.7132D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000872686 -0.001377037 -0.001224713 2 1 -0.000505004 -0.000396191 -0.000382650 3 1 -0.000411058 -0.000255703 0.000216050 4 6 0.002620877 0.001410167 -0.000024304 5 1 0.000201593 0.000196832 -0.000051781 6 6 0.010731835 0.000263513 -0.000171650 7 1 0.000430183 -0.000137359 -0.000779942 8 1 0.001491771 0.000296040 -0.000130489 9 6 -0.010729791 0.000262328 0.000174910 10 1 -0.001491703 0.000296156 0.000130584 11 1 -0.000431997 -0.000137227 0.000777226 12 6 -0.002621233 0.001410715 0.000023770 13 1 -0.000201701 0.000197047 0.000051865 14 6 -0.000872694 -0.001377123 0.001224049 15 1 0.000410921 -0.000255743 -0.000215644 16 1 0.000505315 -0.000396414 0.000382717 ------------------------------------------------------------------- Cartesian Forces: Max 0.010731835 RMS 0.002348129 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753172 1.211497 -0.226114 2 1 0 1.230775 2.107564 0.152318 3 1 0 0.788538 1.244449 -1.308309 4 6 0 1.442977 -0.023853 0.289488 5 1 0 1.910184 0.053794 1.255518 6 6 0 1.389217 -1.189400 -0.320886 7 1 0 0.919788 -1.306493 -1.277589 8 1 0 1.811645 -2.077851 0.110271 9 6 0 -1.389204 -1.189417 0.320886 10 1 0 -1.811621 -2.077872 -0.110272 11 1 0 -0.919779 -1.306503 1.277589 12 6 0 -1.442976 -0.023870 -0.289488 13 1 0 -1.910181 0.053772 -1.255520 14 6 0 -0.753186 1.211488 0.226115 15 1 0 -0.788553 1.244438 1.308310 16 1 0 -1.230799 2.107550 -0.152316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083629 0.000000 3 H 1.083274 1.753275 0.000000 4 C 1.505910 2.146342 2.142390 0.000000 5 H 2.207756 2.428295 3.041210 1.075884 0.000000 6 C 2.485527 3.334517 2.694336 1.316794 2.074124 7 H 2.733795 3.714449 2.554501 2.091559 3.041035 8 H 3.471791 4.225740 3.754570 2.094503 2.421820 9 C 3.263950 4.214592 3.649732 3.062805 3.647611 10 H 4.172713 5.181023 4.385652 3.869264 4.501246 11 H 3.376420 4.188911 4.014047 2.864289 3.139997 12 C 2.520558 3.447774 2.761573 2.943456 3.692798 13 H 3.081145 4.008201 2.950184 3.692796 4.571706 14 C 1.572777 2.178188 2.175421 2.520559 3.081147 15 H 2.175422 2.481731 3.055146 2.761574 2.950186 16 H 2.178187 2.480353 2.481731 3.447774 4.008202 6 7 8 9 10 6 C 0.000000 7 H 1.072079 0.000000 8 H 1.074098 1.821142 0.000000 9 C 2.851578 2.810743 3.328530 0.000000 10 H 3.328529 3.068917 3.629972 1.074098 0.000000 11 H 2.810747 3.148483 3.068923 1.072077 1.821140 12 C 3.062804 2.864283 3.869264 1.316794 2.094503 13 H 3.647609 3.139990 4.501244 2.074124 2.421821 14 C 3.263950 3.376418 4.172713 2.485526 3.471790 15 H 3.649731 4.014045 4.385651 2.694334 3.754569 16 H 4.214592 4.188908 5.181023 3.334516 4.225740 11 12 13 14 15 11 H 0.000000 12 C 2.091558 0.000000 13 H 3.041034 1.075884 0.000000 14 C 2.733794 1.505910 2.207755 0.000000 15 H 2.554499 2.142390 3.041210 1.083275 0.000000 16 H 3.714447 2.146342 2.428296 1.083629 1.753275 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): 4.6364896 3.4713631 2.2620649 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7607402272 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) = -231.680105691 A.U. after 8 cycles Convg = 0.9639D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001278573 -0.001742512 -0.000736009 2 1 0.000174385 0.000220744 -0.000206990 3 1 -0.000042004 -0.000249309 -0.000359578 4 6 0.002966369 0.000412826 -0.000344413 5 1 0.000295108 0.000272720 0.000010374 6 6 0.010242033 0.000855977 -0.000861058 7 1 0.001053296 -0.000127862 0.000201243 8 1 0.001310162 0.000357472 -0.000169369 9 6 -0.010243112 0.000856381 0.000859236 10 1 -0.001310193 0.000357418 0.000169302 11 1 -0.001052273 -0.000128044 -0.000199597 12 6 -0.002966355 0.000412496 0.000344649 13 1 -0.000295070 0.000272644 -0.000010378 14 6 0.001278677 -0.001742527 0.000736228 15 1 0.000042038 -0.000249293 0.000359412 16 1 -0.000174488 0.000220868 0.000206948 ------------------------------------------------------------------- Cartesian Forces: Max 0.010243112 RMS 0.002274856 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000098583 Magnitude of corrector gradient = 0.0158841971 Magnitude of analytic gradient = 0.0157606615 Magnitude of difference = 0.0026398516 Angle between gradients (degrees)= 9.5600 Pt 16 Step number 2 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 = 0.31362 NET REACTION COORDINATE UP TO THIS POINT = 5.02435 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748830 1.207822 -0.228520 2 1 0 1.231730 2.106493 0.141658 3 1 0 0.784676 1.235070 -1.312011 4 6 0 1.450800 -0.022502 0.289064 5 1 0 1.918912 0.062829 1.254268 6 6 0 1.416997 -1.187268 -0.322634 7 1 0 0.949815 -1.312017 -1.277974 8 1 0 1.854559 -2.068525 0.107759 9 6 0 -1.416984 -1.187284 0.322633 10 1 0 -1.854538 -2.068547 -0.107758 11 1 0 -0.949790 -1.312027 1.277973 12 6 0 -1.450800 -0.022519 -0.289064 13 1 0 -1.918912 0.062806 -1.254268 14 6 0 -0.748844 1.207813 0.228520 15 1 0 -0.784690 1.235061 1.312012 16 1 0 -1.231756 2.106478 -0.141657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085280 0.000000 3 H 1.084427 1.752823 0.000000 4 C 1.508096 2.145306 2.142114 0.000000 5 H 2.208792 2.426249 3.040795 1.076117 0.000000 6 C 2.488324 3.331478 2.691917 1.316053 2.073953 7 H 2.737030 3.712282 2.552662 2.090321 3.040000 8 H 3.474215 4.221355 3.751552 2.093348 2.421011 9 C 3.275828 4.230532 3.658848 3.095485 3.682245 10 H 4.186490 5.197905 4.396540 3.907560 4.542775 11 H 3.391824 4.211475 4.025431 2.898905 3.181233 12 C 2.521066 3.451692 2.761395 2.958634 3.707306 13 H 3.078972 4.006471 2.947360 3.707305 4.584937 14 C 1.565858 2.176658 2.173859 2.521066 3.078972 15 H 2.173859 2.488990 3.057517 2.761395 2.947359 16 H 2.176659 2.479723 2.488992 3.451693 4.006471 6 7 8 9 10 6 C 0.000000 7 H 1.070745 0.000000 8 H 1.073925 1.819649 0.000000 9 C 2.906513 2.859937 3.394960 0.000000 10 H 3.394962 3.131476 3.715353 1.073925 0.000000 11 H 2.859928 3.184551 3.131464 1.070750 1.819654 12 C 3.095484 2.898913 3.907558 1.316053 2.093348 13 H 3.682243 3.181241 4.542772 2.073951 2.421011 14 C 3.275828 3.391830 4.186488 2.488324 3.474216 15 H 3.658848 4.025436 4.396538 2.691917 3.751552 16 H 4.230532 4.211481 5.197904 3.331478 4.221356 11 12 13 14 15 11 H 0.000000 12 C 2.090322 0.000000 13 H 3.040001 1.076117 0.000000 14 C 2.737029 1.508096 2.208792 0.000000 15 H 2.552660 2.142114 3.040795 1.084427 0.000000 16 H 3.712281 2.145306 2.426249 1.085281 1.752823 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): 4.6536958 3.4057905 2.2387403 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2536680884 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) = -231.681599874 A.U. after 10 cycles Convg = 0.7035D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001893466 -0.001304226 -0.001609545 2 1 -0.000679625 -0.000436256 -0.000359323 3 1 -0.000525178 -0.000276891 0.000296499 4 6 0.002249242 0.001428848 -0.000002396 5 1 0.000084267 0.000170895 -0.000055794 6 6 0.009593003 0.000296418 0.000035780 7 1 0.000245432 -0.000134124 -0.000778037 8 1 0.001291261 0.000255572 -0.000075214 9 6 -0.009590701 0.000295187 -0.000032526 10 1 -0.001291147 0.000255726 0.000075303 11 1 -0.000247444 -0.000134021 0.000775466 12 6 -0.002249635 0.001429409 0.000001731 13 1 -0.000084495 0.000171183 0.000055850 14 6 -0.001893396 -0.001304457 0.001609290 15 1 0.000525115 -0.000276918 -0.000296408 16 1 0.000679835 -0.000436347 0.000359323 ------------------------------------------------------------------- Cartesian Forces: Max 0.009593003 RMS 0.002148186 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= -0.0003114557 Current lowest Hessian eigenvalue = 0.0009657758 Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751758 1.207399 -0.229139 2 1 0 1.228096 2.106642 0.142589 3 1 0 0.782499 1.234927 -1.311430 4 6 0 1.450722 -0.021934 0.289104 5 1 0 1.918069 0.062562 1.254541 6 6 0 1.416987 -1.187446 -0.322709 7 1 0 0.947346 -1.311376 -1.278999 8 1 0 1.856284 -2.068500 0.106874 9 6 0 -1.416973 -1.187462 0.322710 10 1 0 -1.856260 -2.068522 -0.106874 11 1 0 -0.947334 -1.311387 1.278998 12 6 0 -1.450721 -0.021951 -0.289104 13 1 0 -1.918069 0.062540 -1.254542 14 6 0 -0.751772 1.207390 0.229139 15 1 0 -0.782513 1.234916 1.311431 16 1 0 -1.228121 2.106627 -0.142587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083382 0.000000 3 H 1.083078 1.752888 0.000000 4 C 1.506116 2.145195 2.141945 0.000000 5 H 2.207315 2.427090 3.041080 1.075929 0.000000 6 C 2.487281 3.332146 2.692217 1.316765 2.073963 7 H 2.735816 3.712489 2.551839 2.091649 3.041190 8 H 3.473384 4.222287 3.751963 2.094307 2.421236 9 C 3.277696 4.228470 3.657330 3.095684 3.681491 10 H 4.189076 5.196872 4.396223 3.909149 4.543184 11 H 3.392001 4.207950 4.023226 2.897111 3.177871 12 C 2.523056 3.448670 2.759015 2.958495 3.706579 13 H 3.080605 4.003584 2.944621 3.706579 4.583825 14 C 1.571821 2.176241 2.174419 2.523056 3.080605 15 H 2.174419 2.483676 3.054286 2.759015 2.944621 16 H 2.176240 2.472717 2.483676 3.448670 4.003584 6 7 8 9 10 6 C 0.000000 7 H 1.072572 0.000000 8 H 1.074142 1.822100 0.000000 9 C 2.906526 2.858467 3.396619 0.000000 10 H 3.396619 3.131669 3.718691 1.074142 0.000000 11 H 2.858468 3.183263 3.131672 1.072569 1.822097 12 C 3.095683 2.897108 3.909149 1.316766 2.094307 13 H 3.681490 3.177868 4.543184 2.073964 2.421237 14 C 3.277695 3.392000 4.189076 2.487281 3.473384 15 H 3.657329 4.023226 4.396222 2.692216 3.751962 16 H 4.228469 4.207949 5.196871 3.332145 4.222286 11 12 13 14 15 11 H 0.000000 12 C 2.091647 0.000000 13 H 3.041188 1.075929 0.000000 14 C 2.735815 1.506116 2.207315 0.000000 15 H 2.551838 2.141945 3.041080 1.083078 0.000000 16 H 3.712488 2.145195 2.427090 1.083382 1.752888 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): 4.6540013 3.4038729 2.2381993 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2256492093 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) = -231.681610033 A.U. after 9 cycles Convg = 0.5561D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001871582 -0.001810164 -0.000629923 2 1 0.000363382 0.000394801 -0.000167242 3 1 0.000027655 -0.000233164 -0.000524331 4 6 0.002819107 0.000237794 -0.000419002 5 1 0.000233595 0.000248793 0.000035044 6 6 0.008976010 0.000896638 -0.000757665 7 1 0.001050413 -0.000101973 0.000388278 8 1 0.001012334 0.000367308 -0.000131235 9 6 -0.008977182 0.000897245 0.000755298 10 1 -0.001012401 0.000367203 0.000131131 11 1 -0.001049256 -0.000102168 -0.000386193 12 6 -0.002819122 0.000237359 0.000419368 13 1 -0.000233546 0.000248687 -0.000035018 14 6 0.001871714 -0.001810118 0.000630060 15 1 -0.000027647 -0.000233159 0.000524222 16 1 -0.000363475 0.000394917 0.000167209 ------------------------------------------------------------------- Cartesian Forces: Max 0.008977182 RMS 0.002046494 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000257773 Magnitude of corrector gradient = 0.0143124163 Magnitude of analytic gradient = 0.0141785247 Magnitude of difference = 0.0044116114 Angle between gradients (degrees)= 17.8073 Pt 17 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750961 1.207339 -0.229131 2 1 0 1.229997 2.106913 0.141723 3 1 0 0.783543 1.234614 -1.312262 4 6 0 1.450928 -0.022120 0.288960 5 1 0 1.918005 0.062691 1.254605 6 6 0 1.416790 -1.187236 -0.322601 7 1 0 0.949213 -1.311257 -1.278621 8 1 0 1.855363 -2.068206 0.107195 9 6 0 -1.416777 -1.187253 0.322601 10 1 0 -1.855340 -2.068227 -0.107195 11 1 0 -0.949197 -1.311268 1.278621 12 6 0 -1.450927 -0.022137 -0.288960 13 1 0 -1.918004 0.062669 -1.254606 14 6 0 -0.750975 1.207330 0.229131 15 1 0 -0.783558 1.234603 1.312262 16 1 0 -1.230022 2.106898 -0.141722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084546 0.000000 3 H 1.083964 1.753367 0.000000 4 C 1.506632 2.145523 2.142123 0.000000 5 H 2.207641 2.427077 3.041251 1.076022 0.000000 6 C 2.487178 3.331952 2.691800 1.316309 2.073913 7 H 2.735701 3.712156 2.551477 2.090670 3.040316 8 H 3.473041 4.221835 3.751303 2.093579 2.420991 9 C 3.276822 4.229616 3.657817 3.095545 3.681271 10 H 4.187721 5.197409 4.395981 3.908312 4.542405 11 H 3.392231 4.210153 4.024497 2.898608 3.179494 12 C 2.522598 3.450463 2.760331 2.958843 3.706682 13 H 3.079812 4.004819 2.945358 3.706681 4.583786 14 C 1.570292 2.177416 2.175174 2.522598 3.079813 15 H 2.175174 2.487064 3.056785 2.760331 2.945359 16 H 2.177416 2.476294 2.487064 3.450463 4.004820 6 7 8 9 10 6 C 0.000000 7 H 1.071439 0.000000 8 H 1.073862 1.820595 0.000000 9 C 2.906095 2.859580 3.395494 0.000000 10 H 3.395494 3.132213 3.716891 1.073861 0.000000 11 H 2.859579 3.184878 3.132212 1.071440 1.820595 12 C 3.095543 2.898609 3.908311 1.316309 2.093579 13 H 3.681269 3.179494 4.542403 2.073913 2.420991 14 C 3.276822 3.392232 4.187720 2.487178 3.473041 15 H 3.657816 4.024497 4.395980 2.691799 3.751302 16 H 4.229616 4.210153 5.197408 3.331952 4.221835 11 12 13 14 15 11 H 0.000000 12 C 2.090671 0.000000 13 H 3.040317 1.076022 0.000000 14 C 2.735701 1.506632 2.207641 0.000000 15 H 2.551476 2.142123 3.041251 1.083964 0.000000 16 H 3.712156 2.145523 2.427077 1.084547 1.753367 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): 4.6548182 3.4042544 2.2385229 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2380440752 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) = -231.681613688 A.U. after 9 cycles Convg = 0.3615D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000582903 -0.001240626 -0.001098870 2 1 -0.000196460 -0.000184296 -0.000323400 3 1 -0.000234376 -0.000257892 0.000053745 4 6 0.002536281 0.000848036 -0.000069695 5 1 0.000186621 0.000208466 -0.000021840 6 6 0.009427805 0.000589047 -0.000381002 7 1 0.000547314 -0.000152165 -0.000329446 8 1 0.001150545 0.000189498 -0.000032882 9 6 -0.009427278 0.000588754 0.000381518 10 1 -0.001150568 0.000189464 0.000032891 11 1 -0.000547775 -0.000152061 0.000328869 12 6 -0.002536311 0.000848075 0.000069802 13 1 -0.000186707 0.000208471 0.000021817 14 6 0.000582958 -0.001240572 0.001098866 15 1 0.000234398 -0.000257881 -0.000053771 16 1 0.000196454 -0.000184316 0.000323398 ------------------------------------------------------------------- Cartesian Forces: Max 0.009427805 RMS 0.002059392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000049031 Magnitude of corrector gradient = 0.0142622073 Magnitude of analytic gradient = 0.0142678853 Magnitude of difference = 0.0018438718 Angle between gradients (degrees)= 7.4111 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0006962878 Current lowest Hessian eigenvalue = 0.0001160290 Pt 17 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749805 1.207494 -0.228778 2 1 0 1.229867 2.106535 0.141871 3 1 0 0.783216 1.234823 -1.311800 4 6 0 1.450810 -0.022185 0.289131 5 1 0 1.917615 0.062527 1.254872 6 6 0 1.417078 -1.187250 -0.322476 7 1 0 0.948549 -1.311576 -1.278564 8 1 0 1.853571 -2.068605 0.108184 9 6 0 -1.417065 -1.187266 0.322476 10 1 0 -1.853548 -2.068627 -0.108184 11 1 0 -0.948533 -1.311586 1.278563 12 6 0 -1.450809 -0.022202 -0.289131 13 1 0 -1.917615 0.062504 -1.254873 14 6 0 -0.749819 1.207485 0.228778 15 1 0 -0.783230 1.234812 1.311800 16 1 0 -1.229892 2.106521 -0.141870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084488 0.000000 3 H 1.083881 1.752866 0.000000 4 C 1.507232 2.145216 2.142132 0.000000 5 H 2.208155 2.426878 3.041207 1.075983 0.000000 6 C 2.487736 3.331619 2.692021 1.316274 2.073766 7 H 2.736286 3.712177 2.551977 2.091043 3.040649 8 H 3.473423 4.221604 3.751620 2.093512 2.420892 9 C 3.276291 4.229420 3.657678 3.095679 3.681227 10 H 4.186282 5.196340 4.394769 3.906989 4.541080 11 H 3.391489 4.209638 4.024069 2.897996 3.178609 12 C 2.521606 3.450118 2.759861 2.958679 3.706401 13 H 3.078798 4.004447 2.944836 3.706400 4.583427 14 C 1.567874 2.176006 2.173551 2.521606 3.078799 15 H 2.173551 2.486201 3.055655 2.759861 2.944836 16 H 2.176006 2.476071 2.486201 3.450118 4.004448 6 7 8 9 10 6 C 0.000000 7 H 1.071951 0.000000 8 H 1.073677 1.820777 0.000000 9 C 2.906601 2.859180 3.394074 0.000000 10 H 3.394074 3.129643 3.713428 1.073677 0.000000 11 H 2.859179 3.183994 3.129641 1.071951 1.820777 12 C 3.095679 2.897996 3.906988 1.316274 2.093512 13 H 3.681226 3.178608 4.541079 2.073766 2.420892 14 C 3.276291 3.391490 4.186281 2.487736 3.473424 15 H 3.657677 4.024070 4.394768 2.692020 3.751619 16 H 4.229420 4.209639 5.196340 3.331619 4.221604 11 12 13 14 15 11 H 0.000000 12 C 2.091043 0.000000 13 H 3.040648 1.075983 0.000000 14 C 2.736285 1.507232 2.208155 0.000000 15 H 2.551975 2.142132 3.041207 1.083881 0.000000 16 H 3.712176 2.145216 2.426879 1.084488 1.752866 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): 4.6543855 3.4055209 2.2389195 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2583059155 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) = -231.681609180 A.U. after 8 cycles Convg = 0.2942D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000507296 -0.001461643 -0.001312215 2 1 -0.000232634 -0.000084262 -0.000291350 3 1 -0.000246051 -0.000269362 -0.000040769 4 6 0.002398240 0.000945536 -0.000139951 5 1 0.000192080 0.000237485 0.000010060 6 6 0.008949706 0.000601208 -0.000682785 7 1 0.000773377 -0.000086802 -0.000022470 8 1 0.001352996 0.000117951 -0.000039597 9 6 -0.008949608 0.000600930 0.000682849 10 1 -0.001352945 0.000117988 0.000039589 11 1 -0.000773456 -0.000086867 0.000022554 12 6 -0.002398352 0.000945634 0.000139834 13 1 -0.000192126 0.000237519 -0.000010038 14 6 -0.000507268 -0.001461678 0.001312155 15 1 0.000246063 -0.000269359 0.000040782 16 1 0.000232683 -0.000084278 0.000291350 ------------------------------------------------------------------- Cartesian Forces: Max 0.008949706 RMS 0.001984645 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000026564 Magnitude of corrector gradient = 0.0139156500 Magnitude of analytic gradient = 0.0137500216 Magnitude of difference = 0.0013931139 Angle between gradients (degrees)= 5.7319 Pt 17 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751818 1.207264 -0.229178 2 1 0 1.228440 2.106735 0.142626 3 1 0 0.782893 1.235132 -1.311775 4 6 0 1.450816 -0.021914 0.289001 5 1 0 1.917518 0.062285 1.254826 6 6 0 1.416917 -1.187369 -0.322779 7 1 0 0.947815 -1.310767 -1.279039 8 1 0 1.855244 -2.068806 0.106910 9 6 0 -1.416904 -1.187386 0.322779 10 1 0 -1.855220 -2.068828 -0.106911 11 1 0 -0.947802 -1.310778 1.279039 12 6 0 -1.450816 -0.021931 -0.289001 13 1 0 -1.917517 0.062263 -1.254827 14 6 0 -0.751832 1.207255 0.229178 15 1 0 -0.782907 1.235122 1.311775 16 1 0 -1.228465 2.106721 -0.142625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083723 0.000000 3 H 1.083401 1.753136 0.000000 4 C 1.505983 2.145233 2.142141 0.000000 5 H 2.207284 2.427261 3.041444 1.075973 0.000000 6 C 2.487044 3.332154 2.692325 1.316704 2.073903 7 H 2.735160 3.712035 2.551445 2.091148 3.040735 8 H 3.473203 4.222476 3.752148 2.094394 2.421392 9 C 3.277553 4.228656 3.657795 3.095688 3.680864 10 H 4.188600 5.196783 4.396304 3.908513 4.541973 11 H 3.391748 4.207952 4.023590 2.897363 3.177412 12 C 2.523111 3.449048 2.759661 2.958640 3.706233 13 H 3.080314 4.003722 2.944670 3.706233 4.583214 14 C 1.571958 2.176702 2.175016 2.523112 3.080314 15 H 2.175016 2.484379 3.055281 2.759661 2.944671 16 H 2.176702 2.473408 2.484379 3.449048 4.003722 6 7 8 9 10 6 C 0.000000 7 H 1.072248 0.000000 8 H 1.074102 1.821787 0.000000 9 C 2.906422 2.858835 3.395652 0.000000 10 H 3.395651 3.131381 3.716619 1.074102 0.000000 11 H 2.858837 3.183885 3.131383 1.072248 1.821786 12 C 3.095687 2.897361 3.908513 1.316704 2.094394 13 H 3.680862 3.177408 4.541972 2.073904 2.421392 14 C 3.277553 3.391747 4.188600 2.487043 3.473203 15 H 3.657794 4.023589 4.396303 2.692324 3.752147 16 H 4.228656 4.207951 5.196783 3.332154 4.222476 11 12 13 14 15 11 H 0.000000 12 C 2.091148 0.000000 13 H 3.040734 1.075973 0.000000 14 C 2.735160 1.505983 2.207284 0.000000 15 H 2.551444 2.142141 3.041445 1.083401 0.000000 16 H 3.712034 2.145233 2.427261 1.083723 1.753136 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): 4.6543510 3.4038659 2.2383363 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2276245211 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) = -231.681606785 A.U. after 9 cycles Convg = 0.4272D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001750957 -0.001509033 -0.000752346 2 1 0.000225699 0.000212610 -0.000227275 3 1 -0.000030971 -0.000266929 -0.000300707 4 6 0.002790865 0.000204040 -0.000271215 5 1 0.000230389 0.000267504 0.000001726 6 6 0.009030789 0.000881353 -0.000634538 7 1 0.000935481 -0.000156034 0.000163772 8 1 0.001059376 0.000366545 -0.000115329 9 6 -0.009031034 0.000881511 0.000633908 10 1 -0.001059427 0.000366465 0.000115288 11 1 -0.000935220 -0.000156055 -0.000163316 12 6 -0.002790882 0.000203829 0.000271462 13 1 -0.000230385 0.000267456 -0.000001737 14 6 0.001751041 -0.001508985 0.000752346 15 1 0.000030976 -0.000266922 0.000300698 16 1 -0.000225741 0.000212647 0.000227264 ------------------------------------------------------------------- Cartesian Forces: Max 0.009031034 RMS 0.002032864 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000087356 Magnitude of corrector gradient = 0.0136815736 Magnitude of analytic gradient = 0.0140840935 Magnitude of difference = 0.0026825407 Angle between gradients (degrees)= 10.9636 Pt 17 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750311 1.207373 -0.228857 2 1 0 1.230371 2.106725 0.141815 3 1 0 0.783680 1.234822 -1.312092 4 6 0 1.450943 -0.022188 0.288992 5 1 0 1.917835 0.062479 1.254782 6 6 0 1.416752 -1.187179 -0.322569 7 1 0 0.949621 -1.311195 -1.278741 8 1 0 1.854492 -2.068391 0.107581 9 6 0 -1.416739 -1.187195 0.322568 10 1 0 -1.854468 -2.068413 -0.107581 11 1 0 -0.949605 -1.311206 1.278741 12 6 0 -1.450942 -0.022205 -0.288992 13 1 0 -1.917834 0.062457 -1.254783 14 6 0 -0.750325 1.207364 0.228857 15 1 0 -0.783695 1.234812 1.312093 16 1 0 -1.230396 2.106710 -0.141814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084753 0.000000 3 H 1.084097 1.753167 0.000000 4 C 1.506941 2.145363 2.142145 0.000000 5 H 2.207958 2.426982 3.041305 1.076061 0.000000 6 C 2.487328 3.331695 2.691844 1.316199 2.073828 7 H 2.735903 3.712005 2.551638 2.090610 3.040257 8 H 3.473188 4.221646 3.751444 2.093492 2.420887 9 C 3.276298 4.229630 3.657886 3.095476 3.681045 10 H 4.186926 5.197134 4.395684 3.907691 4.541696 11 H 3.392021 4.210362 4.024793 2.898931 3.179590 12 C 2.522101 3.450707 2.760505 2.958886 3.706625 13 H 3.079343 4.005086 2.945489 3.706624 4.583696 14 C 1.568888 2.177058 2.174500 2.522101 3.079344 15 H 2.174500 2.487215 3.056633 2.760505 2.945490 16 H 2.177058 2.477058 2.487215 3.450707 4.005086 6 7 8 9 10 6 C 0.000000 7 H 1.071381 0.000000 8 H 1.073862 1.820446 0.000000 9 C 2.906007 2.859935 3.394654 0.000000 10 H 3.394654 3.131758 3.715195 1.073862 0.000000 11 H 2.859934 3.185557 3.131757 1.071382 1.820447 12 C 3.095475 2.898931 3.907690 1.316199 2.093493 13 H 3.681043 3.179590 4.541694 2.073828 2.420887 14 C 3.276298 3.392021 4.186926 2.487328 3.473188 15 H 3.657885 4.024793 4.395683 2.691844 3.751443 16 H 4.229630 4.210363 5.197134 3.331694 4.221646 11 12 13 14 15 11 H 0.000000 12 C 2.090610 0.000000 13 H 3.040257 1.076061 0.000000 14 C 2.735903 1.506941 2.207958 0.000000 15 H 2.551636 2.142145 3.041306 1.084097 0.000000 16 H 3.712004 2.145363 2.426982 1.084753 1.753167 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): 4.6549099 3.4049685 2.2388234 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2509281214 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) = -231.681607327 A.U. after 8 cycles Convg = 0.9645D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170531 -0.001186522 -0.001327125 2 1 -0.000337705 -0.000248442 -0.000332286 3 1 -0.000282856 -0.000278653 0.000116499 4 6 0.002402185 0.000979249 0.000019095 5 1 0.000164370 0.000218928 -0.000043193 6 6 0.009436705 0.000461068 -0.000394891 7 1 0.000498075 -0.000146125 -0.000360900 8 1 0.001208578 0.000200590 -0.000051449 9 6 -0.009436307 0.000460683 0.000395459 10 1 -0.001208539 0.000200627 0.000051464 11 1 -0.000498438 -0.000146115 0.000360457 12 6 -0.002402267 0.000979380 -0.000019209 13 1 -0.000164429 0.000218974 0.000043208 14 6 -0.000170514 -0.001186524 0.001327078 15 1 0.000282874 -0.000278644 -0.000116498 16 1 0.000337738 -0.000248473 0.000332290 ------------------------------------------------------------------- Cartesian Forces: Max 0.009436705 RMS 0.002059348 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000075998 Magnitude of corrector gradient = 0.0142088037 Magnitude of analytic gradient = 0.0142675798 Magnitude of difference = 0.0025224314 Angle between gradients (degrees)= 10.1611 Pt 17 Step number 6 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 = 0.31136 NET REACTION COORDINATE UP TO THIS POINT = 5.33571 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 6 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751199 1.203094 -0.232567 2 1 0 1.225030 2.105980 0.132873 3 1 0 0.776715 1.225456 -1.315062 4 6 0 1.458436 -0.019804 0.288687 5 1 0 1.924666 0.070956 1.254198 6 6 0 1.444880 -1.185518 -0.324707 7 1 0 0.973979 -1.315533 -1.280866 8 1 0 1.899366 -2.059724 0.103528 9 6 0 -1.444867 -1.185535 0.324707 10 1 0 -1.899343 -2.059746 -0.103528 11 1 0 -0.973968 -1.315545 1.280865 12 6 0 -1.458435 -0.019821 -0.288688 13 1 0 -1.924666 0.070935 -1.254199 14 6 0 -0.751213 1.203085 0.232568 15 1 0 -0.776729 1.225446 1.315062 16 1 0 -1.225054 2.105966 -0.132872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083174 0.000000 3 H 1.083026 1.752948 0.000000 4 C 1.505779 2.144228 2.141828 0.000000 5 H 2.206634 2.426558 3.041670 1.076020 0.000000 6 C 2.489006 3.330416 2.690733 1.317317 2.074093 7 H 2.737160 3.710585 2.548864 2.092154 3.041827 8 H 3.475231 4.220033 3.750353 2.095227 2.421669 9 C 3.292234 4.242548 3.665671 3.128800 3.714360 10 H 4.205728 5.212568 4.407000 3.948401 4.583269 11 H 3.407377 4.226146 4.032420 2.929155 3.213281 12 C 2.526095 3.449309 2.756820 2.973466 3.719424 13 H 3.079898 3.998245 2.938381 3.719424 4.594498 14 C 1.572766 2.175016 2.174907 2.526095 3.079898 15 H 2.174907 2.485950 3.054626 2.756820 2.938381 16 H 2.175016 2.464454 2.485950 3.449309 3.998245 6 7 8 9 10 6 C 0.000000 7 H 1.073728 0.000000 8 H 1.074327 1.823926 0.000000 9 C 2.961819 2.906128 3.463672 0.000000 10 H 3.463672 3.193111 3.804348 1.074327 0.000000 11 H 2.906130 3.218223 3.193113 1.073726 1.823924 12 C 3.128799 2.929152 3.948401 1.317317 2.095227 13 H 3.714360 3.213277 4.583269 2.074094 2.421670 14 C 3.292234 3.407376 4.205728 2.489006 3.475231 15 H 3.665669 4.032418 4.406999 2.690732 3.750352 16 H 4.242548 4.226144 5.212567 3.330416 4.220033 11 12 13 14 15 11 H 0.000000 12 C 2.092153 0.000000 13 H 3.041825 1.076020 0.000000 14 C 2.737160 1.505779 2.206634 0.000000 15 H 2.548864 2.141828 3.041670 1.083026 0.000000 16 H 3.710584 2.144228 2.426558 1.083174 1.752948 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): 4.6712908 3.3372301 2.2142502 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6674053974 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) = -231.682912997 A.U. after 10 cycles Convg = 0.6006D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003217076 -0.001696319 -0.000329933 2 1 0.000621421 0.000492173 -0.000172400 3 1 0.000100319 -0.000245982 -0.000545658 4 6 0.002964083 -0.000721806 -0.000714860 5 1 0.000192983 0.000266593 0.000013678 6 6 0.007351003 0.001459927 -0.000779158 7 1 0.001442825 -0.000075378 0.000937558 8 1 0.000706564 0.000520828 -0.000133416 9 6 -0.007351882 0.001460520 0.000777362 10 1 -0.000706620 0.000520747 0.000133347 11 1 -0.001441957 -0.000075524 -0.000936086 12 6 -0.002964127 -0.000722284 0.000715279 13 1 -0.000192915 0.000266511 -0.000013687 14 6 0.003217183 -0.001696258 0.000329935 15 1 -0.000100330 -0.000245980 0.000545654 16 1 -0.000621473 0.000492233 0.000172384 ------------------------------------------------------------------- Cartesian Forces: Max 0.007351882 RMS 0.001879976 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748025 1.203124 -0.232197 2 1 0 1.228385 2.105984 0.130904 3 1 0 0.777428 1.224587 -1.315909 4 6 0 1.458858 -0.020464 0.288418 5 1 0 1.924669 0.071519 1.254154 6 6 0 1.444316 -1.184890 -0.324131 7 1 0 0.979042 -1.316069 -1.279675 8 1 0 1.896864 -2.058714 0.105349 9 6 0 -1.444303 -1.184907 0.324131 10 1 0 -1.896840 -2.058736 -0.105349 11 1 0 -0.979026 -1.316081 1.279675 12 6 0 -1.458857 -0.020481 -0.288418 13 1 0 -1.924668 0.071497 -1.254155 14 6 0 -0.748039 1.203115 0.232198 15 1 0 -0.777442 1.224577 1.315909 16 1 0 -1.228409 2.105969 -0.130903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085239 0.000000 3 H 1.084322 1.753136 0.000000 4 C 1.507810 2.144693 2.142046 0.000000 5 H 2.207773 2.426015 3.041538 1.076145 0.000000 6 C 2.489153 3.329194 2.689599 1.315795 2.073714 7 H 2.738049 3.709764 2.548901 2.089912 3.039721 8 H 3.474673 4.218083 3.748757 2.092804 2.420418 9 C 3.289148 4.243885 3.664898 3.128186 3.713963 10 H 4.201325 5.212268 4.404245 3.945924 4.581503 11 H 3.408058 4.231178 4.034499 2.933342 3.218312 12 C 2.524024 3.452384 2.758061 2.974189 3.719710 13 H 3.077055 3.999908 2.938495 3.719709 4.594455 14 C 1.566483 2.175243 2.173509 2.524024 3.077056 15 H 2.173510 2.490875 3.056810 2.758062 2.938496 16 H 2.175243 2.470704 2.490874 3.452383 3.999909 6 7 8 9 10 6 C 0.000000 7 H 1.070865 0.000000 8 H 1.073695 1.819948 0.000000 9 C 2.960468 2.908952 3.460463 0.000000 10 H 3.460462 3.193946 3.799550 1.073695 0.000000 11 H 2.908951 3.222469 3.193946 1.070866 1.819949 12 C 3.128185 2.933341 3.945923 1.315795 2.092803 13 H 3.713962 3.218311 4.581502 2.073714 2.420418 14 C 3.289147 3.408057 4.201324 2.489153 3.474673 15 H 3.664898 4.034498 4.404244 2.689598 3.748756 16 H 4.243884 4.231177 5.212267 3.329194 4.218083 11 12 13 14 15 11 H 0.000000 12 C 2.089912 0.000000 13 H 3.039722 1.076145 0.000000 14 C 2.738049 1.507810 2.207773 0.000000 15 H 2.548900 2.142046 3.041537 1.084323 0.000000 16 H 3.709764 2.144693 2.426015 1.085239 1.753137 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): 4.6738788 3.3399451 2.2156988 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7471076535 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) = -231.682926793 A.U. after 9 cycles Convg = 0.3079D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000711451 -0.001064579 -0.001438243 2 1 -0.000457768 -0.000446382 -0.000410449 3 1 -0.000347682 -0.000261451 0.000225160 4 6 0.001980146 0.001499635 0.000154609 5 1 0.000096489 0.000140523 -0.000047379 6 6 0.008590766 0.000184681 0.000054543 7 1 0.000131164 -0.000147075 -0.000845810 8 1 0.001086415 0.000094702 0.000056239 9 6 -0.008590432 0.000184371 -0.000054157 10 1 -0.001086429 0.000094663 -0.000056247 11 1 -0.000131452 -0.000146997 0.000845457 12 6 -0.001980136 0.001499779 -0.000154595 13 1 -0.000096576 0.000140524 0.000047342 14 6 -0.000711435 -0.001064565 0.001438279 15 1 0.000347719 -0.000261430 -0.000225199 16 1 0.000457762 -0.000446399 0.000410450 ------------------------------------------------------------------- Cartesian Forces: Max 0.008590766 RMS 0.001898820 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000346373 Magnitude of corrector gradient = 0.0127448992 Magnitude of analytic gradient = 0.0131554079 Magnitude of difference = 0.0050032533 Angle between gradients (degrees)= 22.2029 Pt 18 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748835 1.202970 -0.232575 2 1 0 1.226440 2.105835 0.130734 3 1 0 0.775885 1.224216 -1.315574 4 6 0 1.458523 -0.019943 0.288521 5 1 0 1.924292 0.071510 1.254203 6 6 0 1.444358 -1.185168 -0.324075 7 1 0 0.976807 -1.316337 -1.280421 8 1 0 1.897794 -2.058827 0.105546 9 6 0 -1.444345 -1.185185 0.324075 10 1 0 -1.897771 -2.058849 -0.105546 11 1 0 -0.976793 -1.316348 1.280421 12 6 0 -1.458523 -0.019960 -0.288522 13 1 0 -1.924292 0.071488 -1.254203 14 6 0 -0.748849 1.202961 0.232576 15 1 0 -0.775900 1.224206 1.315575 16 1 0 -1.226465 2.105821 -0.130733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084097 0.000000 3 H 1.083545 1.752729 0.000000 4 C 1.506889 2.144223 2.141740 0.000000 5 H 2.207354 2.426450 3.041599 1.076032 0.000000 6 C 2.489041 3.329420 2.689806 1.316520 2.073774 7 H 2.738039 3.710113 2.548728 2.091475 3.041079 8 H 3.474731 4.218502 3.749218 2.093678 2.420423 9 C 3.289860 4.242792 3.663753 3.128209 3.713776 10 H 4.202394 5.211633 4.403535 3.946788 4.582085 11 H 3.407919 4.229344 4.033056 2.931774 3.216074 12 C 2.524107 3.450189 2.755974 2.973573 3.719113 13 H 3.077269 3.997966 2.936581 3.719112 4.593876 14 C 1.568254 2.174240 2.173024 2.524107 3.077269 15 H 2.173024 2.488068 3.054666 2.755974 2.936581 16 H 2.174240 2.466802 2.488068 3.450190 3.997967 6 7 8 9 10 6 C 0.000000 7 H 1.072570 0.000000 8 H 1.073992 1.822200 0.000000 9 C 2.960524 2.907505 3.461343 0.000000 10 H 3.461343 3.192938 3.801430 1.073992 0.000000 11 H 2.907505 3.220942 3.192939 1.072570 1.822200 12 C 3.128208 2.931772 3.946787 1.316520 2.093678 13 H 3.713774 3.216072 4.582084 2.073774 2.420423 14 C 3.289859 3.407919 4.202394 2.489041 3.474730 15 H 3.663752 4.033055 4.403534 2.689806 3.749217 16 H 4.242792 4.229344 5.211632 3.329420 4.218502 11 12 13 14 15 11 H 0.000000 12 C 2.091475 0.000000 13 H 3.041079 1.076032 0.000000 14 C 2.738039 1.506889 2.207354 0.000000 15 H 2.548727 2.141740 3.041599 1.083545 0.000000 16 H 3.710112 2.144223 2.426450 1.084097 1.752729 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): 4.6733275 3.3400211 2.2157454 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7374345599 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) = -231.682932337 A.U. after 9 cycles Convg = 0.4045D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000726273 -0.001443018 -0.001006332 2 1 0.000101169 0.000112598 -0.000258404 3 1 -0.000094683 -0.000246135 -0.000271277 4 6 0.002338796 0.000393929 -0.000336865 5 1 0.000160790 0.000226571 0.000013115 6 6 0.007994975 0.000761166 -0.000522474 7 1 0.000842665 -0.000067407 0.000261868 8 1 0.000903681 0.000262368 -0.000076591 9 6 -0.007994996 0.000761044 0.000522344 10 1 -0.000903672 0.000262367 0.000076593 11 1 -0.000842637 -0.000067435 -0.000261748 12 6 -0.002338857 0.000393924 0.000336889 13 1 -0.000160789 0.000226573 -0.000013095 14 6 0.000726303 -0.001442999 0.001006262 15 1 0.000094676 -0.000246136 0.000271309 16 1 -0.000101148 0.000112588 0.000258408 ------------------------------------------------------------------- Cartesian Forces: Max 0.007994996 RMS 0.001780892 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000061416 Magnitude of corrector gradient = 0.0127924134 Magnitude of analytic gradient = 0.0123383821 Magnitude of difference = 0.0020348176 Angle between gradients (degrees)= 9.0553 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0004257312 Current lowest Hessian eigenvalue = 0.0002776303 Pt 18 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750152 1.203054 -0.232746 2 1 0 1.227439 2.105913 0.131293 3 1 0 0.777295 1.224859 -1.315895 4 6 0 1.458611 -0.020128 0.288374 5 1 0 1.924074 0.071029 1.254231 6 6 0 1.444614 -1.185151 -0.324523 7 1 0 0.975966 -1.315369 -1.280359 8 1 0 1.896750 -2.059389 0.104621 9 6 0 -1.444600 -1.185167 0.324523 10 1 0 -1.896726 -2.059411 -0.104621 11 1 0 -0.975952 -1.315380 1.280360 12 6 0 -1.458610 -0.020145 -0.288375 13 1 0 -1.924073 0.071006 -1.254232 14 6 0 -0.750166 1.203045 0.232746 15 1 0 -0.777309 1.224849 1.315895 16 1 0 -1.227463 2.105898 -0.131292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084196 0.000000 3 H 1.083708 1.753065 0.000000 4 C 1.506537 2.144333 2.141930 0.000000 5 H 2.206960 2.426323 3.041705 1.076032 0.000000 6 C 2.488819 3.329569 2.690033 1.316479 2.073724 7 H 2.736958 3.709605 2.548233 2.090818 3.040584 8 H 3.474483 4.218818 3.749310 2.093876 2.420956 9 C 3.291062 4.243624 3.665517 3.128460 3.713536 10 H 4.203101 5.212100 4.404997 3.946062 4.580804 11 H 3.407555 4.228538 4.033265 2.930667 3.214493 12 C 2.525459 3.451247 2.757735 2.973688 3.718938 13 H 3.078384 3.999069 2.938124 3.718937 4.593541 14 C 1.570872 2.176323 2.175294 2.525459 3.078384 15 H 2.175294 2.489693 3.056650 2.757735 2.938124 16 H 2.176324 2.468906 2.489693 3.451247 3.999069 6 7 8 9 10 6 C 0.000000 7 H 1.072479 0.000000 8 H 1.073724 1.821971 0.000000 9 C 2.961219 2.907188 3.460815 0.000000 10 H 3.460815 3.191915 3.799243 1.073724 0.000000 11 H 2.907189 3.219824 3.191916 1.072479 1.821971 12 C 3.128459 2.930665 3.946062 1.316479 2.093876 13 H 3.713535 3.214490 4.580803 2.073724 2.420956 14 C 3.291061 3.407554 4.203100 2.488819 3.474483 15 H 3.665516 4.033263 4.404996 2.690032 3.749309 16 H 4.243623 4.228537 5.212100 3.329569 4.218818 11 12 13 14 15 11 H 0.000000 12 C 2.090818 0.000000 13 H 3.040585 1.076032 0.000000 14 C 2.736957 1.506537 2.206960 0.000000 15 H 2.548231 2.141930 3.041705 1.083708 0.000000 16 H 3.709604 2.144333 2.426323 1.084196 1.753065 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): 4.6727683 3.3383468 2.2149931 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7041068095 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) = -231.682926457 A.U. after 8 cycles Convg = 0.4470D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001732515 -0.001286454 -0.000765460 2 1 0.000036174 0.000029080 -0.000272507 3 1 -0.000160246 -0.000266736 -0.000121306 4 6 0.002549423 0.000384395 -0.000217691 5 1 0.000172359 0.000225879 0.000017576 6 6 0.007646153 0.000884261 -0.000587424 7 1 0.000911734 -0.000128267 0.000133613 8 1 0.001032162 0.000157905 0.000018210 9 6 -0.007646159 0.000884217 0.000587301 10 1 -0.001032187 0.000157867 -0.000018220 11 1 -0.000911699 -0.000128272 -0.000133555 12 6 -0.002549476 0.000384331 0.000217800 13 1 -0.000172346 0.000225869 -0.000017585 14 6 0.001732553 -0.001286421 0.000765433 15 1 0.000160237 -0.000266732 0.000121314 16 1 -0.000036165 0.000029078 0.000272500 ------------------------------------------------------------------- Cartesian Forces: Max 0.007646159 RMS 0.001753010 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000025065 Magnitude of corrector gradient = 0.0121615712 Magnitude of analytic gradient = 0.0121452111 Magnitude of difference = 0.0013798629 Angle between gradients (degrees)= 6.5082 Pt 18 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747999 1.203067 -0.232200 2 1 0 1.227615 2.105717 0.130987 3 1 0 0.776769 1.224602 -1.315652 4 6 0 1.458784 -0.020275 0.288497 5 1 0 1.923957 0.071248 1.254492 6 6 0 1.444348 -1.184963 -0.324127 7 1 0 0.978072 -1.315938 -1.279941 8 1 0 1.895646 -2.059241 0.105882 9 6 0 -1.444335 -1.184980 0.324127 10 1 0 -1.895623 -2.059263 -0.105883 11 1 0 -0.978059 -1.315949 1.279942 12 6 0 -1.458783 -0.020292 -0.288497 13 1 0 -1.923956 0.071225 -1.254493 14 6 0 -0.748013 1.203058 0.232200 15 1 0 -0.776784 1.224591 1.315653 16 1 0 -1.227639 2.105703 -0.130986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084764 0.000000 3 H 1.084049 1.752824 0.000000 4 C 1.507616 2.144316 2.141998 0.000000 5 H 2.207746 2.426154 3.041695 1.076062 0.000000 6 C 2.489184 3.329065 2.689755 1.316060 2.073675 7 H 2.737897 3.709543 2.548752 2.090412 3.040121 8 H 3.474773 4.218266 3.749169 2.093222 2.420555 9 C 3.289163 4.243265 3.664459 3.128243 3.713365 10 H 4.200891 5.211312 4.403293 3.945256 4.580272 11 H 3.407534 4.229999 4.033724 2.932565 3.216623 12 C 2.523819 3.451466 2.757264 2.974074 3.719157 13 H 3.076604 3.998889 2.937335 3.719156 4.593631 14 C 1.566435 2.174429 2.172849 2.523820 3.076605 15 H 2.172849 2.489464 3.055699 2.757264 2.937336 16 H 2.174429 2.469191 2.489463 3.451466 3.998889 6 7 8 9 10 6 C 0.000000 7 H 1.071517 0.000000 8 H 1.073751 1.820700 0.000000 9 C 2.960527 2.908305 3.459398 0.000000 10 H 3.459398 3.192032 3.797179 1.073751 0.000000 11 H 2.908307 3.221715 3.192034 1.071517 1.820700 12 C 3.128242 2.932562 3.945256 1.316060 2.093222 13 H 3.713363 3.216619 4.580270 2.073675 2.420556 14 C 3.289162 3.407533 4.200891 2.489184 3.474772 15 H 3.664458 4.033722 4.403292 2.689755 3.749168 16 H 4.243265 4.229998 5.211312 3.329065 4.218266 11 12 13 14 15 11 H 0.000000 12 C 2.090412 0.000000 13 H 3.040121 1.076062 0.000000 14 C 2.737897 1.507616 2.207746 0.000000 15 H 2.548751 2.141998 3.041695 1.084049 0.000000 16 H 3.709543 2.144316 2.426154 1.084764 1.752824 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): 4.6736352 3.3405065 2.2159602 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7536396098 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) = -231.682924123 A.U. after 9 cycles Convg = 0.5110D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000526110 -0.001256048 -0.001396461 2 1 -0.000262252 -0.000179611 -0.000341144 3 1 -0.000250773 -0.000267677 0.000038325 4 6 0.002008213 0.001063211 -0.000038732 5 1 0.000144464 0.000193426 -0.000003347 6 6 0.008209501 0.000403810 -0.000156442 7 1 0.000429936 -0.000114388 -0.000443026 8 1 0.001121268 0.000157321 -0.000001329 9 6 -0.008209572 0.000403735 0.000156280 10 1 -0.001121281 0.000157287 0.000001313 11 1 -0.000429871 -0.000114385 0.000443149 12 6 -0.002008168 0.001063201 0.000038805 13 1 -0.000144511 0.000193402 0.000003317 14 6 -0.000526086 -0.001256034 0.001396533 15 1 0.000250807 -0.000267659 -0.000038376 16 1 0.000262216 -0.000179591 0.000341136 ------------------------------------------------------------------- Cartesian Forces: Max 0.008209572 RMS 0.001810171 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000090732 Magnitude of corrector gradient = 0.0120606778 Magnitude of analytic gradient = 0.0125412334 Magnitude of difference = 0.0027310241 Angle between gradients (degrees)= 12.5496 Pt 18 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749649 1.202914 -0.232593 2 1 0 1.226153 2.105881 0.131377 3 1 0 0.776274 1.224708 -1.315575 4 6 0 1.458478 -0.019903 0.288450 5 1 0 1.924011 0.071148 1.254315 6 6 0 1.444282 -1.185208 -0.324336 7 1 0 0.976317 -1.315706 -1.280630 8 1 0 1.897921 -2.059204 0.104838 9 6 0 -1.444269 -1.185225 0.324336 10 1 0 -1.897897 -2.059226 -0.104839 11 1 0 -0.976303 -1.315717 1.280630 12 6 0 -1.458477 -0.019920 -0.288450 13 1 0 -1.924010 0.071125 -1.254316 14 6 0 -0.749663 1.202905 0.232594 15 1 0 -0.776287 1.224698 1.315575 16 1 0 -1.226178 2.105866 -0.131376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083918 0.000000 3 H 1.083528 1.752862 0.000000 4 C 1.506388 2.144202 2.141811 0.000000 5 H 2.207015 2.426547 3.041765 1.076061 0.000000 6 C 2.488787 3.329643 2.690072 1.316679 2.073815 7 H 2.737372 3.709910 2.548517 2.091314 3.040959 8 H 3.474737 4.218993 3.749632 2.094175 2.420821 9 C 3.290389 4.242613 3.664409 3.128131 3.713306 10 H 4.203258 5.211871 4.404690 3.946995 4.581787 11 H 3.407676 4.228348 4.033059 2.931163 3.214950 12 C 2.524731 3.450003 2.756482 2.973456 3.718823 13 H 3.077876 3.997987 2.937012 3.718822 4.593527 14 C 1.569820 2.174732 2.173887 2.524731 3.077876 15 H 2.173886 2.487684 3.055060 2.756482 2.937012 16 H 2.174732 2.466367 2.487685 3.450004 3.997988 6 7 8 9 10 6 C 0.000000 7 H 1.072622 0.000000 8 H 1.074172 1.822543 0.000000 9 C 2.960491 2.907263 3.461539 0.000000 10 H 3.461539 3.193182 3.801604 1.074172 0.000000 11 H 2.907264 3.220680 3.193183 1.072623 1.822544 12 C 3.128130 2.931161 3.946994 1.316679 2.094175 13 H 3.713305 3.214948 4.581785 2.073815 2.420821 14 C 3.290388 3.407676 4.203258 2.488787 3.474737 15 H 3.664408 4.033057 4.404688 2.690071 3.749632 16 H 4.242613 4.228348 5.211870 3.329642 4.218993 11 12 13 14 15 11 H 0.000000 12 C 2.091314 0.000000 13 H 3.040959 1.076061 0.000000 14 C 2.737372 1.506388 2.207016 0.000000 15 H 2.548516 2.141811 3.041765 1.083528 0.000000 16 H 3.709910 2.144202 2.426548 1.083918 1.752862 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): 4.6731022 3.3395243 2.2155480 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7241504401 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) = -231.682923346 A.U. after 8 cycles Convg = 0.9707D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001525590 -0.001370780 -0.000880755 2 1 0.000216367 0.000169767 -0.000242806 3 1 -0.000054027 -0.000263325 -0.000259230 4 6 0.002522400 0.000076400 -0.000315415 5 1 0.000172245 0.000243966 -0.000011844 6 6 0.007972449 0.000869503 -0.000475808 7 1 0.000905892 -0.000113439 0.000275275 8 1 0.000809717 0.000387994 -0.000106640 9 6 -0.007972300 0.000869304 0.000476011 10 1 -0.000809712 0.000388008 0.000106664 11 1 -0.000906019 -0.000113442 -0.000275478 12 6 -0.002522494 0.000076413 0.000315407 13 1 -0.000172217 0.000243986 0.000011877 14 6 0.001525610 -0.001370757 0.000880632 15 1 0.000053995 -0.000263333 0.000259300 16 1 -0.000216317 0.000169735 0.000242809 ------------------------------------------------------------------- Cartesian Forces: Max 0.007972449 RMS 0.001803719 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000087679 Magnitude of corrector gradient = 0.0125060705 Magnitude of analytic gradient = 0.0124965318 Magnitude of difference = 0.0026194560 Angle between gradients (degrees)= 12.0274 Pt 18 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749186 1.203066 -0.232546 2 1 0 1.228169 2.105864 0.130854 3 1 0 0.777286 1.224643 -1.315929 4 6 0 1.458701 -0.020256 0.288370 5 1 0 1.924121 0.071100 1.254295 6 6 0 1.444347 -1.185004 -0.324307 7 1 0 0.977178 -1.315589 -1.280217 8 1 0 1.895878 -2.059211 0.105309 9 6 0 -1.444333 -1.185021 0.324307 10 1 0 -1.895854 -2.059233 -0.105309 11 1 0 -0.977165 -1.315600 1.280218 12 6 0 -1.458700 -0.020273 -0.288370 13 1 0 -1.924120 0.071078 -1.254296 14 6 0 -0.749200 1.203057 0.232547 15 1 0 -0.777300 1.224633 1.315929 16 1 0 -1.228193 2.105849 -0.130853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084679 0.000000 3 H 1.083962 1.753004 0.000000 4 C 1.507077 2.144374 2.141932 0.000000 5 H 2.207377 2.426259 3.041700 1.076091 0.000000 6 C 2.488885 3.329222 2.689737 1.316137 2.073636 7 H 2.737374 3.709509 2.548335 2.090507 3.040289 8 H 3.474406 4.218334 3.748982 2.093317 2.420577 9 C 3.290072 4.243774 3.665030 3.128191 3.713381 10 H 4.201788 5.211845 4.403990 3.945307 4.580289 11 H 3.407700 4.229769 4.033722 2.931744 3.215753 12 C 2.524765 3.451880 2.757776 2.973863 3.719092 13 H 3.077651 3.999490 2.938045 3.719091 4.593690 14 C 1.568908 2.176095 2.174489 2.524765 3.077652 15 H 2.174489 2.490558 3.056700 2.757776 2.938046 16 H 2.176095 2.470264 2.490558 3.451880 3.999491 6 7 8 9 10 6 C 0.000000 7 H 1.071944 0.000000 8 H 1.073633 1.821171 0.000000 9 C 2.960603 2.907793 3.459650 0.000000 10 H 3.459650 3.191822 3.797576 1.073633 0.000000 11 H 2.907795 3.221068 3.191824 1.071943 1.821171 12 C 3.128190 2.931741 3.945307 1.316137 2.093316 13 H 3.713380 3.215750 4.580288 2.073636 2.420577 14 C 3.290071 3.407699 4.201788 2.488884 3.474406 15 H 3.665030 4.033720 4.403989 2.689736 3.748981 16 H 4.243773 4.229769 5.211844 3.329221 4.218333 11 12 13 14 15 11 H 0.000000 12 C 2.090507 0.000000 13 H 3.040289 1.076091 0.000000 14 C 2.737374 1.507077 2.207377 0.000000 15 H 2.548334 2.141932 3.041700 1.083962 0.000000 16 H 3.709508 2.144374 2.426259 1.084679 1.753004 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): 4.6733670 3.3394658 2.2155314 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7288216655 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) = -231.682923401 A.U. after 9 cycles Convg = 0.2894D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000600948 -0.001150720 -0.001078052 2 1 -0.000228261 -0.000176481 -0.000323312 3 1 -0.000248465 -0.000271381 0.000014933 4 6 0.002279726 0.000880118 -0.000020366 5 1 0.000131655 0.000203539 -0.000015202 6 6 0.007941351 0.000548692 -0.000446941 7 1 0.000632518 -0.000122972 -0.000182708 8 1 0.001113979 0.000089253 0.000035778 9 6 -0.007941456 0.000548621 0.000446766 10 1 -0.001113996 0.000089222 -0.000035792 11 1 -0.000632409 -0.000122990 0.000182863 12 6 -0.002279724 0.000880102 0.000020409 13 1 -0.000131659 0.000203525 0.000015192 14 6 0.000600967 -0.001150699 0.001078102 15 1 0.000248480 -0.000271366 -0.000014973 16 1 0.000228242 -0.000176463 0.000323303 ------------------------------------------------------------------- Cartesian Forces: Max 0.007941456 RMS 0.001761479 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000030521 Magnitude of corrector gradient = 0.0123635704 Magnitude of analytic gradient = 0.0122038852 Magnitude of difference = 0.0013218472 Angle between gradients (degrees)= 6.1235 Pt 18 Step number 7 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 = 0.30938 NET REACTION COORDINATE UP TO THIS POINT = 5.64508 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 7 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747351 1.198389 -0.236073 2 1 0 1.222936 2.105148 0.120369 3 1 0 0.769478 1.214114 -1.319577 4 6 0 1.466289 -0.017808 0.288047 5 1 0 1.929750 0.080318 1.254272 6 6 0 1.471840 -1.183007 -0.325809 7 1 0 1.006220 -1.320433 -1.281738 8 1 0 1.940658 -2.049708 0.102741 9 6 0 -1.471827 -1.183024 0.325809 10 1 0 -1.940635 -2.049731 -0.102741 11 1 0 -1.006204 -1.320445 1.281739 12 6 0 -1.466289 -0.017825 -0.288047 13 1 0 -1.929750 0.080295 -1.254272 14 6 0 -0.747365 1.198380 0.236073 15 1 0 -0.769491 1.214105 1.319577 16 1 0 -1.222961 2.105134 -0.120368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084179 0.000000 3 H 1.083844 1.753000 0.000000 4 C 1.506888 2.143427 2.141877 0.000000 5 H 2.206644 2.425955 3.042437 1.076111 0.000000 6 C 2.490780 3.327611 2.688323 1.317019 2.074206 7 H 2.739507 3.707759 2.545862 2.091105 3.040782 8 H 3.476911 4.216428 3.747958 2.094751 2.421395 9 C 3.303270 4.256293 3.671105 3.160962 3.745504 10 H 4.218214 5.226947 4.413398 3.986045 4.621522 11 H 3.423920 4.248827 4.042756 2.966059 3.253109 12 C 2.526278 3.450470 2.753249 2.988628 3.731147 13 H 3.074692 3.991127 2.928419 3.731147 4.603100 14 C 1.567513 2.172026 2.172810 2.526278 3.074692 15 H 2.172810 2.490346 3.055088 2.753248 2.928419 16 H 2.172027 2.457715 2.490347 3.450471 3.991127 6 7 8 9 10 6 C 0.000000 7 H 1.072141 0.000000 8 H 1.074531 1.822580 0.000000 9 C 3.014926 2.956993 3.527882 0.000000 10 H 3.527882 3.256665 3.886728 1.074531 0.000000 11 H 2.956992 3.259028 3.256663 1.072143 1.822582 12 C 3.160961 2.966060 3.986044 1.317019 2.094751 13 H 3.745503 3.253109 4.621521 2.074205 2.421395 14 C 3.303269 3.423921 4.218213 2.490780 3.476912 15 H 3.671104 4.042756 4.413397 2.688323 3.747958 16 H 4.256293 4.248828 5.226947 3.327610 4.216428 11 12 13 14 15 11 H 0.000000 12 C 2.091106 0.000000 13 H 3.040783 1.076111 0.000000 14 C 2.739506 1.506888 2.206644 0.000000 15 H 2.545861 2.141877 3.042438 1.083844 0.000000 16 H 3.707759 2.143427 2.425956 1.084179 1.753000 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): 4.6923034 3.2761182 2.1926903 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2185512489 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) = -231.684090842 A.U. after 10 cycles Convg = 0.4286D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001157507 -0.001267682 -0.001058833 2 1 0.000276061 0.000062928 -0.000322868 3 1 -0.000065249 -0.000251736 -0.000072052 4 6 0.002229875 -0.000368408 -0.000588312 5 1 0.000149806 0.000183871 -0.000018922 6 6 0.007398709 0.001154680 0.000423179 7 1 0.000607136 -0.000123116 -0.000186860 8 1 0.000470995 0.000609577 -0.000109016 9 6 -0.007398031 0.001154190 -0.000422016 10 1 -0.000470931 0.000609681 0.000109103 11 1 -0.000607784 -0.000123060 0.000185821 12 6 -0.002230024 -0.000368279 0.000588151 13 1 -0.000149808 0.000183963 0.000018939 14 6 0.001157524 -0.001267730 0.001058682 15 1 0.000065192 -0.000251754 0.000072141 16 1 -0.000275965 0.000062876 0.000322864 ------------------------------------------------------------------- Cartesian Forces: Max 0.007398709 RMS 0.001672168 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= -0.0000717718 Current lowest Hessian eigenvalue = 0.0009434344 Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746465 1.198457 -0.236344 2 1 0 1.225609 2.104909 0.118591 3 1 0 0.769411 1.213395 -1.319884 4 6 0 1.466565 -0.018295 0.287751 5 1 0 1.930112 0.080355 1.253969 6 6 0 1.472044 -1.182523 -0.325399 7 1 0 1.006226 -1.320759 -1.281341 8 1 0 1.936854 -2.049214 0.104630 9 6 0 -1.472031 -1.182540 0.325399 10 1 0 -1.936830 -2.049236 -0.104631 11 1 0 -1.006215 -1.320771 1.281341 12 6 0 -1.466564 -0.018312 -0.287752 13 1 0 -1.930111 0.080333 -1.253970 14 6 0 -0.746479 1.198448 0.236344 15 1 0 -0.769425 1.213385 1.319885 16 1 0 -1.225633 2.104894 -0.118590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084994 0.000000 3 H 1.083886 1.752748 0.000000 4 C 1.507880 2.143518 2.141863 0.000000 5 H 2.207307 2.425742 3.042323 1.076190 0.000000 6 C 2.490674 3.326419 2.687586 1.315830 2.073424 7 H 2.739697 3.707174 2.545487 2.090544 3.040474 8 H 3.475723 4.214593 3.746569 2.092686 2.419935 9 C 3.302487 4.257622 3.670357 3.161048 3.745893 10 H 4.214846 5.225684 4.409688 3.982685 4.618895 11 H 3.423706 4.250683 4.042427 2.966193 3.253600 12 C 2.525998 3.452677 2.753540 2.989055 3.731494 13 H 3.074057 3.992668 2.928411 3.731493 4.603377 14 C 1.565988 2.173631 2.172554 2.525999 3.074058 15 H 2.172555 2.493608 3.055552 2.753541 2.928413 16 H 2.173630 2.462691 2.493608 3.452677 3.992669 6 7 8 9 10 6 C 0.000000 7 H 1.072343 0.000000 8 H 1.073372 1.821436 0.000000 9 C 3.015147 2.956767 3.524253 0.000000 10 H 3.524252 3.252215 3.879332 1.073372 0.000000 11 H 2.956770 3.258413 3.252219 1.072342 1.821435 12 C 3.161047 2.966189 3.982685 1.315831 2.092686 13 H 3.745891 3.253595 4.618893 2.073425 2.419936 14 C 3.302487 3.423703 4.214846 2.490674 3.475723 15 H 3.670356 4.042425 4.409687 2.687585 3.746569 16 H 4.257622 4.250681 5.225683 3.326419 4.214593 11 12 13 14 15 11 H 0.000000 12 C 2.090544 0.000000 13 H 3.040473 1.076190 0.000000 14 C 2.739697 1.507880 2.207306 0.000000 15 H 2.545486 2.141863 3.042323 1.083887 0.000000 16 H 3.707173 2.143518 2.425743 1.084994 1.752748 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): 4.6940451 3.2765701 2.1931044 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2515178009 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) = -231.684094509 A.U. after 9 cycles Convg = 0.4760D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106600 -0.001098599 -0.001107857 2 1 -0.000271097 -0.000272413 -0.000380539 3 1 -0.000220552 -0.000264585 -0.000085315 4 6 0.001913949 0.001258603 0.000024507 5 1 0.000067671 0.000169073 -0.000031560 6 6 0.006715978 0.000309180 -0.000551480 7 1 0.000668336 -0.000040491 -0.000085598 8 1 0.001087063 -0.000060757 0.000115372 9 6 -0.006716566 0.000309510 0.000550479 10 1 -0.001087117 -0.000060849 -0.000115443 11 1 -0.000667771 -0.000040567 0.000086451 12 6 -0.001913867 0.001258384 -0.000024309 13 1 -0.000067674 0.000168987 0.000031530 14 6 -0.000106560 -0.001098567 0.001108053 15 1 0.000220594 -0.000264561 0.000085187 16 1 0.000271014 -0.000272348 0.000380524 ------------------------------------------------------------------- Cartesian Forces: Max 0.006716566 RMS 0.001518051 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000069838 Magnitude of corrector gradient = 0.0110393554 Magnitude of analytic gradient = 0.0105173650 Magnitude of difference = 0.0022309922 Angle between gradients (degrees)= 11.5533 Pt 19 Step number 2 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 = 0.31368 NET REACTION COORDINATE UP TO THIS POINT = 5.95876 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746372 1.193151 -0.241064 2 1 0 1.219516 2.104309 0.106150 3 1 0 0.761211 1.201208 -1.324687 4 6 0 1.473891 -0.015101 0.287390 5 1 0 1.933988 0.090169 1.254419 6 6 0 1.498722 -1.180668 -0.326630 7 1 0 1.038012 -1.324657 -1.283840 8 1 0 1.983689 -2.039149 0.101835 9 6 0 -1.498709 -1.180685 0.326629 10 1 0 -1.983668 -2.039172 -0.101834 11 1 0 -1.037989 -1.324669 1.283839 12 6 0 -1.473891 -0.015118 -0.287390 13 1 0 -1.933992 0.090146 -1.254417 14 6 0 -0.746386 1.193142 0.241064 15 1 0 -0.761223 1.201199 1.324687 16 1 0 -1.219542 2.104295 -0.106149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083804 0.000000 3 H 1.083755 1.752977 0.000000 4 C 1.506127 2.142301 2.141521 0.000000 5 H 2.205327 2.426057 3.043288 1.076065 0.000000 6 C 2.491660 3.325106 2.685772 1.317643 2.074657 7 H 2.740765 3.704433 2.541315 2.091338 3.040932 8 H 3.477973 4.213339 3.745575 2.095494 2.421759 9 C 3.316287 4.269490 3.675255 3.193192 3.776145 10 H 4.233251 5.241381 4.419253 4.025305 4.660638 11 H 3.442193 4.270968 4.052355 3.002902 3.291699 12 C 2.528167 3.449824 2.747930 3.003297 3.741912 13 H 3.070482 3.981533 2.916079 3.741914 4.610372 14 C 1.568686 2.170990 2.173589 2.528167 3.070479 15 H 2.173588 2.494747 3.055648 2.747928 2.916074 16 H 2.170991 2.448279 2.494751 3.449825 3.981532 6 7 8 9 10 6 C 0.000000 7 H 1.072025 0.000000 8 H 1.075065 1.823430 0.000000 9 C 3.067791 3.008204 3.593688 0.000000 10 H 3.593690 3.322382 3.972582 1.075066 0.000000 11 H 3.008197 3.301932 3.322372 1.072029 1.823435 12 C 3.193192 3.002910 4.025303 1.317643 2.095495 13 H 3.776147 3.291708 4.660638 2.074654 2.421758 14 C 3.316288 3.442198 4.233250 2.491660 3.477974 15 H 3.675254 4.052359 4.419250 2.685773 3.745576 16 H 4.269491 4.270974 5.241381 3.325105 4.213339 11 12 13 14 15 11 H 0.000000 12 C 2.091338 0.000000 13 H 3.040932 1.076065 0.000000 14 C 2.740764 1.506128 2.205328 0.000000 15 H 2.541314 2.141521 3.043288 1.083754 0.000000 16 H 3.704433 2.142301 2.426057 1.083805 1.752977 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): 4.7141718 3.2141760 2.1706586 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7282828178 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) = -231.685101239 A.U. after 10 cycles Convg = 0.5800D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002522305 -0.001097383 -0.000741881 2 1 0.000594306 0.000250736 -0.000276350 3 1 -0.000018139 -0.000227770 -0.000116891 4 6 0.002190204 -0.001428263 -0.000998477 5 1 0.000164577 0.000140183 0.000033331 6 6 0.007214275 0.001692153 0.001144303 7 1 0.000377207 -0.000176885 -0.000338935 8 1 -0.000105104 0.000847451 -0.000149524 9 6 -0.007212602 0.001690541 -0.001141098 10 1 0.000105362 0.000847799 0.000149751 11 1 -0.000378833 -0.000176812 0.000336493 12 6 -0.002190641 -0.001427443 0.000997593 13 1 -0.000164538 0.000140520 -0.000033222 14 6 0.002522244 -0.001097546 0.000741286 15 1 0.000017961 -0.000227841 0.000117253 16 1 -0.000593975 0.000250561 0.000276367 ------------------------------------------------------------------- Cartesian Forces: Max 0.007214275 RMS 0.001753512 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= -0.0001115718 Current lowest Hessian eigenvalue = 0.0003251214 Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744095 1.193615 -0.241002 2 1 0 1.224387 2.104000 0.103799 3 1 0 0.761205 1.200533 -1.324857 4 6 0 1.474362 -0.016229 0.286920 5 1 0 1.934911 0.089897 1.253903 6 6 0 1.499341 -1.179846 -0.326037 7 1 0 1.036740 -1.325561 -1.282838 8 1 0 1.976179 -2.038764 0.105149 9 6 0 -1.499328 -1.179864 0.326037 10 1 0 -1.976155 -2.038787 -0.105149 11 1 0 -1.036730 -1.325573 1.282838 12 6 0 -1.474362 -0.016246 -0.286920 13 1 0 -1.934911 0.089876 -1.253904 14 6 0 -0.744109 1.193606 0.241002 15 1 0 -0.761219 1.200523 1.324858 16 1 0 -1.224410 2.103986 -0.103799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085527 0.000000 3 H 1.084013 1.752670 0.000000 4 C 1.508546 2.142753 2.141711 0.000000 5 H 2.207028 2.425736 3.043206 1.076302 0.000000 6 C 2.492176 3.323252 2.684900 1.315426 2.073206 7 H 2.741771 3.704034 2.541424 2.090456 3.040607 8 H 3.476511 4.210427 3.743545 2.091773 2.419202 9 C 3.314797 4.272210 3.674472 3.193495 3.777198 10 H 4.226895 5.239257 4.412938 4.018772 4.655616 11 H 3.440891 4.273729 4.051401 3.001969 3.291663 12 C 2.527335 3.454178 2.748749 3.004041 3.742799 13 H 3.069411 3.985124 2.916784 3.742798 4.611357 14 C 1.564314 2.173159 2.172080 2.527335 3.069412 15 H 2.172081 2.499978 3.055939 2.748749 2.916786 16 H 2.173158 2.457581 2.499976 3.454177 3.985124 6 7 8 9 10 6 C 0.000000 7 H 1.072707 0.000000 8 H 1.072864 1.821459 0.000000 9 C 3.068749 3.006884 3.586872 0.000000 10 H 3.586871 3.312579 3.957925 1.072863 0.000000 11 H 3.006887 3.298783 3.312584 1.072704 1.821456 12 C 3.193494 3.001965 4.018772 1.315427 2.091772 13 H 3.777197 3.291657 4.655616 2.073207 2.419203 14 C 3.314797 3.440889 4.226895 2.492177 3.476510 15 H 3.674472 4.051399 4.412938 2.684900 3.743544 16 H 4.272209 4.273725 5.239257 3.323253 4.210427 11 12 13 14 15 11 H 0.000000 12 C 2.090454 0.000000 13 H 3.040606 1.076301 0.000000 14 C 2.741772 1.508546 2.207028 0.000000 15 H 2.541423 2.141711 3.043206 1.084013 0.000000 16 H 3.704033 2.142753 2.425736 1.085527 1.752670 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): 4.7161099 3.2154169 2.1712512 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7841109139 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) = -231.685117539 A.U. after 9 cycles Convg = 0.9209D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000564452 -0.000912797 -0.001120894 2 1 -0.000492534 -0.000482540 -0.000417501 3 1 -0.000292485 -0.000240195 -0.000035840 4 6 0.001533012 0.001767666 0.000181107 5 1 -0.000005959 0.000116267 -0.000048909 6 6 0.005619069 0.000091384 -0.000841964 7 1 0.000663818 0.000024573 0.000010280 8 1 0.001150135 -0.000364422 0.000264234 9 6 -0.005620220 0.000092511 0.000839648 10 1 -0.001150306 -0.000364687 -0.000264435 11 1 -0.000662635 0.000024417 -0.000008370 12 6 -0.001532860 0.001766999 -0.000180569 13 1 0.000005960 0.000116075 0.000048852 14 6 -0.000564337 -0.000912755 0.001121374 15 1 0.000292581 -0.000240141 0.000035523 16 1 0.000492310 -0.000482356 0.000417465 ------------------------------------------------------------------- Cartesian Forces: Max 0.005620220 RMS 0.001338327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000278184 Magnitude of corrector gradient = 0.0103045536 Magnitude of analytic gradient = 0.0092721989 Magnitude of difference = 0.0043993291 Angle between gradients (degrees)= 25.2714 Pt 20 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745001 1.193293 -0.241326 2 1 0 1.221304 2.103911 0.103894 3 1 0 0.759908 1.200135 -1.324950 4 6 0 1.473991 -0.015384 0.287056 5 1 0 1.933861 0.090094 1.254184 6 6 0 1.498682 -1.180342 -0.326080 7 1 0 1.038539 -1.325232 -1.283514 8 1 0 1.979634 -2.039035 0.104761 9 6 0 -1.498669 -1.180359 0.326079 10 1 0 -1.979611 -2.039058 -0.104761 11 1 0 -1.038520 -1.325245 1.283514 12 6 0 -1.473991 -0.015401 -0.287056 13 1 0 -1.933862 0.090072 -1.254184 14 6 0 -0.745014 1.193284 0.241327 15 1 0 -0.759921 1.200126 1.324950 16 1 0 -1.221329 2.103896 -0.103893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084097 0.000000 3 H 1.083747 1.752510 0.000000 4 C 1.507154 2.142151 2.141486 0.000000 5 H 2.206125 2.426183 3.043401 1.076078 0.000000 6 C 2.491859 3.323873 2.685181 1.316690 2.073795 7 H 2.741403 3.703691 2.541030 2.090935 3.040504 8 H 3.477361 4.211777 3.744867 2.093817 2.420013 9 C 3.315151 4.270134 3.673393 3.193023 3.775936 10 H 4.229687 5.239617 4.414317 4.021958 4.657820 11 H 3.442255 4.272869 4.051663 3.003561 3.292279 12 C 2.527243 3.450933 2.746826 3.003365 3.741658 13 H 3.069085 3.981833 2.914386 3.741658 4.609902 14 C 1.566237 2.171298 2.172109 2.527242 3.069085 15 H 2.172109 2.496609 3.054807 2.746826 2.914386 16 H 2.171298 2.451454 2.496610 3.450933 3.981834 6 7 8 9 10 6 C 0.000000 7 H 1.072103 0.000000 8 H 1.074380 1.822767 0.000000 9 C 3.067479 3.008190 3.589554 0.000000 10 H 3.589554 3.317866 3.964785 1.074380 0.000000 11 H 3.008187 3.302092 3.317862 1.072105 1.822770 12 C 3.193023 3.003563 4.021957 1.316689 2.093817 13 H 3.775936 3.292281 4.657819 2.073794 2.420012 14 C 3.315151 3.442256 4.229686 2.491859 3.477361 15 H 3.673393 4.051663 4.414316 2.685181 3.744867 16 H 4.270134 4.272871 5.239616 3.323873 4.211777 11 12 13 14 15 11 H 0.000000 12 C 2.090936 0.000000 13 H 3.040505 1.076078 0.000000 14 C 2.741402 1.507154 2.206126 0.000000 15 H 2.541029 2.141486 3.043401 1.083747 0.000000 16 H 3.703691 2.142151 2.426183 1.084097 1.752510 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): 4.7153398 3.2158677 2.1714921 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7760428264 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) = -231.685119162 A.U. after 9 cycles Convg = 0.5092D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001086386 -0.001268601 -0.001058685 2 1 0.000257096 0.000206663 -0.000245468 3 1 -0.000074134 -0.000218198 -0.000181199 4 6 0.001802426 -0.000118754 -0.000540690 5 1 0.000098859 0.000171144 0.000064447 6 6 0.006780328 0.000899622 0.000520435 7 1 0.000376291 -0.000130462 -0.000293416 8 1 0.000362384 0.000458689 -0.000103058 9 6 -0.006779382 0.000898800 -0.000518814 10 1 -0.000362285 0.000458814 0.000103170 11 1 -0.000377230 -0.000130313 0.000291995 12 6 -0.001802532 -0.000118403 0.000540455 13 1 -0.000098928 0.000171257 -0.000064445 14 6 0.001086374 -0.001268572 0.001058427 15 1 0.000074089 -0.000218225 0.000181359 16 1 -0.000256969 0.000206540 0.000245487 ------------------------------------------------------------------- Cartesian Forces: Max 0.006780328 RMS 0.001519396 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000135358 Magnitude of corrector gradient = 0.0096613022 Magnitude of analytic gradient = 0.0105266833 Magnitude of difference = 0.0031609198 Angle between gradients (degrees)= 17.3386 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001044050 Current lowest Hessian eigenvalue = 0.0002141411 Pt 20 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745305 1.193374 -0.241263 2 1 0 1.223187 2.103893 0.103875 3 1 0 0.761129 1.200383 -1.325033 4 6 0 1.474077 -0.015789 0.287006 5 1 0 1.933604 0.089697 1.254389 6 6 0 1.499023 -1.180060 -0.326206 7 1 0 1.037203 -1.324675 -1.283675 8 1 0 1.977618 -2.039139 0.104403 9 6 0 -1.499009 -1.180078 0.326205 10 1 0 -1.977595 -2.039162 -0.104403 11 1 0 -1.037188 -1.324688 1.283673 12 6 0 -1.474077 -0.015806 -0.287005 13 1 0 -1.933607 0.089675 -1.254389 14 6 0 -0.745319 1.193366 0.241263 15 1 0 -0.761143 1.200373 1.325034 16 1 0 -1.223212 2.103879 -0.103874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084682 0.000000 3 H 1.083909 1.752600 0.000000 4 C 1.507399 2.142320 2.141503 0.000000 5 H 2.206158 2.425977 3.043311 1.076162 0.000000 6 C 2.491686 3.323463 2.684894 1.316123 2.073505 7 H 2.740876 3.703372 2.540442 2.090713 3.040683 8 H 3.476668 4.211161 3.744013 2.093046 2.419989 9 C 3.315455 4.271329 3.674426 3.193172 3.775803 10 H 4.228735 5.239588 4.414204 4.020109 4.655731 11 H 3.441417 4.272749 4.051577 3.002168 3.290433 12 C 2.527818 3.452701 2.748229 3.003514 3.741566 13 H 3.069389 3.983378 2.915522 3.741568 4.609695 14 C 1.566777 2.173235 2.173182 2.527818 3.069387 15 H 2.173181 2.499028 3.056169 2.748228 2.915519 16 H 2.173236 2.455205 2.499029 3.452701 3.983378 6 7 8 9 10 6 C 0.000000 7 H 1.072818 0.000000 8 H 1.073542 1.822525 0.000000 9 C 3.068198 3.007490 3.588052 0.000000 10 H 3.588053 3.315144 3.960720 1.073542 0.000000 11 H 3.007490 3.300663 3.315143 1.072817 1.822524 12 C 3.193172 3.002169 4.020108 1.316123 2.093046 13 H 3.775805 3.290434 4.655732 2.073505 2.419989 14 C 3.315455 3.441417 4.228735 2.491686 3.476668 15 H 3.674426 4.051577 4.414203 2.684894 3.744013 16 H 4.271329 4.272750 5.239588 3.323463 4.211161 11 12 13 14 15 11 H 0.000000 12 C 2.090712 0.000000 13 H 3.040682 1.076162 0.000000 14 C 2.740876 1.507399 2.206158 0.000000 15 H 2.540442 2.141503 3.043311 1.083909 0.000000 16 H 3.703371 2.142320 2.425977 1.084682 1.752600 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): 4.7157928 3.2151812 2.1713102 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7700679418 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) = -231.685118949 A.U. after 8 cycles Convg = 0.7136D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000969835 -0.001004624 -0.001002348 2 1 -0.000085190 -0.000085424 -0.000292725 3 1 -0.000195947 -0.000239547 -0.000071694 4 6 0.001794541 0.000612006 -0.000136510 5 1 0.000087482 0.000151443 0.000017956 6 6 0.005966848 0.000605002 -0.000452885 7 1 0.000705803 -0.000058656 0.000106429 8 1 0.000759511 0.000019865 0.000116919 9 6 -0.005967249 0.000604849 0.000452474 10 1 -0.000759483 0.000019882 -0.000116941 11 1 -0.000705425 -0.000058797 -0.000105833 12 6 -0.001794651 0.000612159 0.000136317 13 1 -0.000087367 0.000151454 -0.000017896 14 6 0.000969799 -0.001004637 0.001002276 15 1 0.000195902 -0.000239555 0.000071738 16 1 0.000085262 -0.000085420 0.000292725 ------------------------------------------------------------------- Cartesian Forces: Max 0.005967249 RMS 0.001355243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000022149 Magnitude of corrector gradient = 0.0098857729 Magnitude of analytic gradient = 0.0093893961 Magnitude of difference = 0.0010704737 Angle between gradients (degrees)= 5.6426 Pt 20 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744140 1.193561 -0.241089 2 1 0 1.223241 2.103725 0.103718 3 1 0 0.760570 1.200489 -1.324879 4 6 0 1.474169 -0.015886 0.286967 5 1 0 1.933793 0.089551 1.254329 6 6 0 1.499073 -1.180071 -0.326120 7 1 0 1.037474 -1.325002 -1.283273 8 1 0 1.975606 -2.039637 0.105613 9 6 0 -1.499060 -1.180088 0.326120 10 1 0 -1.975583 -2.039660 -0.105613 11 1 0 -1.037461 -1.325015 1.283273 12 6 0 -1.474168 -0.015903 -0.286967 13 1 0 -1.933791 0.089529 -1.254330 14 6 0 -0.744154 1.193552 0.241089 15 1 0 -0.760585 1.200479 1.324879 16 1 0 -1.223265 2.103711 -0.103718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084817 0.000000 3 H 1.083936 1.752366 0.000000 4 C 1.508160 2.142265 2.141690 0.000000 5 H 2.206895 2.426044 3.043509 1.076179 0.000000 6 C 2.492245 3.323276 2.685139 1.315987 2.073340 7 H 2.741415 3.703299 2.540967 2.090487 3.040357 8 H 3.477109 4.211118 3.744468 2.092820 2.419657 9 C 3.314798 4.271278 3.674082 3.193272 3.775981 10 H 4.227170 5.238696 4.412676 4.018776 4.654696 11 H 3.441076 4.272983 4.051363 3.002453 3.290924 12 C 2.527014 3.452749 2.747895 3.003679 3.741779 13 H 3.068691 3.983483 2.915269 3.741778 4.609943 14 C 1.564454 2.172079 2.171750 2.527014 3.068692 15 H 2.171751 2.498530 3.055344 2.747896 2.915272 16 H 2.172078 2.455284 2.498528 3.452749 3.983484 6 7 8 9 10 6 C 0.000000 7 H 1.072483 0.000000 8 H 1.073467 1.822031 0.000000 9 C 3.068260 3.007516 3.586190 0.000000 10 H 3.586189 3.313024 3.956831 1.073467 0.000000 11 H 3.007517 3.300380 3.313026 1.072483 1.822030 12 C 3.193272 3.002451 4.018776 1.315987 2.092820 13 H 3.775979 3.290920 4.654695 2.073341 2.419657 14 C 3.314797 3.441075 4.227170 2.492245 3.477108 15 H 3.674081 4.051362 4.412676 2.685138 3.744467 16 H 4.271277 4.272981 5.238695 3.323276 4.211118 11 12 13 14 15 11 H 0.000000 12 C 2.090488 0.000000 13 H 3.040357 1.076179 0.000000 14 C 2.741415 1.508160 2.206895 0.000000 15 H 2.540967 2.141690 3.043508 1.083936 0.000000 16 H 3.703300 2.142265 2.426044 1.084817 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): 4.7153096 3.2162671 2.1716047 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7883729116 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) = -231.685115549 A.U. after 8 cycles Convg = 0.7719D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231550 -0.001176727 -0.001223060 2 1 -0.000190373 -0.000095581 -0.000308763 3 1 -0.000217090 -0.000244045 -0.000086383 4 6 0.001576426 0.000906919 -0.000133345 5 1 0.000040625 0.000177025 0.000022124 6 6 0.005896562 0.000483725 -0.000256307 7 1 0.000583554 -0.000062174 -0.000120859 8 1 0.000934753 0.000010829 0.000080700 9 6 -0.005896627 0.000484374 0.000255669 10 1 -0.000934848 0.000010674 -0.000080784 11 1 -0.000583440 -0.000062118 0.000121102 12 6 -0.001576299 0.000906340 0.000133857 13 1 -0.000040756 0.000176930 -0.000022244 14 6 -0.000231401 -0.001176705 0.001223399 15 1 0.000217187 -0.000244000 0.000086166 16 1 0.000190179 -0.000095466 0.000308731 ------------------------------------------------------------------- Cartesian Forces: Max 0.005896627 RMS 0.001336299 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000025436 Magnitude of corrector gradient = 0.0092434107 Magnitude of analytic gradient = 0.0092581485 Magnitude of difference = 0.0014184045 Angle between gradients (degrees)= 8.7932 Pt 20 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745495 1.193193 -0.241218 2 1 0 1.221427 2.103844 0.104445 3 1 0 0.760421 1.200564 -1.324859 4 6 0 1.473979 -0.015456 0.287037 5 1 0 1.933149 0.089631 1.254584 6 6 0 1.498585 -1.180215 -0.326232 7 1 0 1.038374 -1.324436 -1.284042 8 1 0 1.979185 -2.039348 0.104146 9 6 0 -1.498571 -1.180233 0.326232 10 1 0 -1.979162 -2.039371 -0.104146 11 1 0 -1.038356 -1.324448 1.284041 12 6 0 -1.473978 -0.015474 -0.287036 13 1 0 -1.933152 0.089608 -1.254583 14 6 0 -0.745509 1.193184 0.241219 15 1 0 -0.760433 1.200555 1.324858 16 1 0 -1.221453 2.103830 -0.104444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084103 0.000000 3 H 1.083768 1.752527 0.000000 4 C 1.506843 2.142091 2.141513 0.000000 5 H 2.205855 2.426195 3.043516 1.076118 0.000000 6 C 2.491473 3.323755 2.685191 1.316574 2.073725 7 H 2.740751 3.703311 2.540581 2.090806 3.040531 8 H 3.477152 4.211916 3.744926 2.093996 2.420367 9 C 3.315265 4.269981 3.673872 3.192850 3.775062 10 H 4.229895 5.239610 4.415046 4.021621 4.656713 11 H 3.441956 4.272149 4.051869 3.003215 3.290947 12 C 2.527654 3.451083 2.747428 3.003333 3.741144 13 H 3.069195 3.981893 2.914532 3.741145 4.609143 14 C 1.567111 2.171830 2.172666 2.527654 3.069193 15 H 2.172664 2.496620 3.055159 2.747427 2.914529 16 H 2.171831 2.451795 2.496623 3.451084 3.981892 6 7 8 9 10 6 C 0.000000 7 H 1.072377 0.000000 8 H 1.074389 1.822989 0.000000 9 C 3.067353 3.008300 3.589176 0.000000 10 H 3.589178 3.317953 3.963824 1.074389 0.000000 11 H 3.008297 3.302705 3.317949 1.072379 1.822991 12 C 3.192850 3.003218 4.021620 1.316573 2.093996 13 H 3.775064 3.290951 4.656713 2.073724 2.420367 14 C 3.315265 3.441957 4.229894 2.491473 3.477153 15 H 3.673871 4.051870 4.415044 2.685191 3.744927 16 H 4.269982 4.272151 5.239610 3.323754 4.211916 11 12 13 14 15 11 H 0.000000 12 C 2.090805 0.000000 13 H 3.040531 1.076118 0.000000 14 C 2.740750 1.506843 2.205855 0.000000 15 H 2.540580 2.141513 3.043516 1.083768 0.000000 16 H 3.703310 2.142091 2.426195 1.084104 1.752526 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): 4.7157296 3.2157192 2.1715876 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7756830673 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) = -231.685111746 A.U. after 9 cycles Convg = 0.4025D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001479017 -0.001123720 -0.001023090 2 1 0.000255755 0.000191342 -0.000241328 3 1 -0.000066719 -0.000243287 -0.000159739 4 6 0.001846598 -0.000099890 -0.000349213 5 1 0.000119817 0.000177068 0.000028898 6 6 0.006675829 0.000748197 0.000212675 7 1 0.000485833 -0.000133893 -0.000128541 8 1 0.000347574 0.000484329 -0.000081161 9 6 -0.006675421 0.000747145 -0.000211490 10 1 -0.000347426 0.000484520 0.000081272 11 1 -0.000486292 -0.000133919 0.000127828 12 6 -0.001846812 -0.000099217 0.000348648 13 1 -0.000119719 0.000177198 -0.000028786 14 6 0.001478882 -0.001123702 0.001022632 15 1 0.000066607 -0.000243339 0.000160029 16 1 -0.000255489 0.000191168 0.000241366 ------------------------------------------------------------------- Cartesian Forces: Max 0.006675829 RMS 0.001501871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000076145 Magnitude of corrector gradient = 0.0095828084 Magnitude of analytic gradient = 0.0104052659 Magnitude of difference = 0.0023741356 Angle between gradients (degrees)= 12.8056 Pt 20 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744670 1.193545 -0.241201 2 1 0 1.224117 2.103840 0.103505 3 1 0 0.761124 1.200439 -1.325042 4 6 0 1.474163 -0.015967 0.286911 5 1 0 1.933761 0.089373 1.254358 6 6 0 1.499021 -1.179984 -0.326194 7 1 0 1.037035 -1.324713 -1.283597 8 1 0 1.975178 -2.039552 0.105353 9 6 0 -1.499008 -1.180002 0.326194 10 1 0 -1.975154 -2.039575 -0.105353 11 1 0 -1.037023 -1.324725 1.283596 12 6 0 -1.474163 -0.015984 -0.286911 13 1 0 -1.933761 0.089351 -1.254358 14 6 0 -0.744683 1.193536 0.241201 15 1 0 -0.761138 1.200429 1.325043 16 1 0 -1.224141 2.103825 -0.103505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085048 0.000000 3 H 1.083988 1.752496 0.000000 4 C 1.507973 2.142368 2.141603 0.000000 5 H 2.206768 2.426135 3.043493 1.076234 0.000000 6 C 2.491969 3.323208 2.684885 1.315846 2.073260 7 H 2.741110 3.703245 2.540519 2.090548 3.040554 8 H 3.476660 4.210913 3.743995 2.092576 2.419556 9 C 3.315079 4.271840 3.674408 3.193159 3.775805 10 H 4.227169 5.238973 4.412771 4.018289 4.654121 11 H 3.441092 4.273222 4.051516 3.002046 3.290301 12 C 2.527502 3.453519 2.748437 3.003647 3.741731 13 H 3.069156 3.984238 2.915804 3.741731 4.609922 14 C 1.565530 2.173428 2.172699 2.527502 3.069157 15 H 2.172699 2.499908 3.056179 2.748437 2.915805 16 H 2.173427 2.456995 2.499907 3.453518 3.984238 6 7 8 9 10 6 C 0.000000 7 H 1.072846 0.000000 8 H 1.073226 1.822166 0.000000 9 C 3.068189 3.007305 3.585744 0.000000 10 H 3.585744 3.312487 3.955947 1.073226 0.000000 11 H 3.007306 3.300333 3.312489 1.072845 1.822164 12 C 3.193159 3.002044 4.018289 1.315847 2.092576 13 H 3.775804 3.290298 4.654121 2.073261 2.419556 14 C 3.315079 3.441091 4.227169 2.491969 3.476660 15 H 3.674407 4.051514 4.412771 2.684884 3.743994 16 H 4.271839 4.273220 5.238973 3.323208 4.210913 11 12 13 14 15 11 H 0.000000 12 C 2.090548 0.000000 13 H 3.040553 1.076234 0.000000 14 C 2.741111 1.507972 2.206768 0.000000 15 H 2.540519 2.141602 3.043492 1.083988 0.000000 16 H 3.703245 2.142368 2.426135 1.085048 1.752496 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): 4.7154915 3.2158686 2.1715218 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7793826205 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) = -231.685111009 A.U. after 9 cycles Convg = 0.4489D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130020 -0.000977248 -0.001116793 2 1 -0.000318264 -0.000229880 -0.000324540 3 1 -0.000258746 -0.000250250 -0.000040447 4 6 0.001653662 0.001036290 0.000010182 5 1 0.000023467 0.000172044 -0.000009996 6 6 0.005662506 0.000417414 -0.000639273 7 1 0.000723971 -0.000037924 0.000106633 8 1 0.001014507 -0.000130473 0.000145612 9 6 -0.005663015 0.000418042 0.000638162 10 1 -0.001014618 -0.000130648 -0.000145724 11 1 -0.000723427 -0.000037979 -0.000105783 12 6 -0.001653574 0.001035854 -0.000009827 13 1 -0.000023478 0.000171943 0.000009935 14 6 0.000130125 -0.000977238 0.001117104 15 1 0.000258804 -0.000250208 0.000040246 16 1 0.000318101 -0.000229738 0.000324508 ------------------------------------------------------------------- Cartesian Forces: Max 0.005663015 RMS 0.001302268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000074253 Magnitude of corrector gradient = 0.0097174175 Magnitude of analytic gradient = 0.0090223808 Magnitude of difference = 0.0021333805 Angle between gradients (degrees)= 12.3661 Pt 20 Step number 7 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744815 1.193308 -0.241092 2 1 0 1.221378 2.103821 0.104320 3 1 0 0.760192 1.200512 -1.324807 4 6 0 1.473906 -0.015514 0.287052 5 1 0 1.933025 0.089613 1.254625 6 6 0 1.498472 -1.180241 -0.326170 7 1 0 1.038815 -1.324666 -1.283948 8 1 0 1.978378 -2.039453 0.104695 9 6 0 -1.498458 -1.180258 0.326170 10 1 0 -1.978355 -2.039476 -0.104695 11 1 0 -1.038797 -1.324678 1.283947 12 6 0 -1.473905 -0.015531 -0.287052 13 1 0 -1.933026 0.089590 -1.254625 14 6 0 -0.744828 1.193300 0.241092 15 1 0 -0.760206 1.200502 1.324808 16 1 0 -1.221402 2.103807 -0.104319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084184 0.000000 3 H 1.083849 1.752445 0.000000 4 C 1.507236 2.142134 2.141540 0.000000 5 H 2.206163 2.426247 3.043534 1.076122 0.000000 6 C 2.491781 3.323728 2.685203 1.316524 2.073711 7 H 2.741200 3.703395 2.540831 2.090747 3.040418 8 H 3.477354 4.211860 3.744973 2.093819 2.420189 9 C 3.314797 4.269883 3.673594 3.192665 3.774874 10 H 4.229084 5.239168 4.414276 4.020944 4.656143 11 H 3.441987 4.272530 4.051981 3.003563 3.291323 12 C 2.527078 3.450996 2.747160 3.003196 3.740988 13 H 3.068594 3.981723 2.914189 3.740988 4.608978 14 C 1.565738 2.171110 2.171907 2.527078 3.068594 15 H 2.171907 2.496447 3.054844 2.747160 2.914188 16 H 2.171111 2.451674 2.496448 3.450996 3.981723 6 7 8 9 10 6 C 0.000000 7 H 1.072138 0.000000 8 H 1.074337 1.822643 0.000000 9 C 3.067105 3.008502 3.588266 0.000000 10 H 3.588267 3.317364 3.962270 1.074337 0.000000 11 H 3.008500 3.303113 3.317361 1.072140 1.822645 12 C 3.192664 3.003564 4.020943 1.316523 2.093819 13 H 3.774874 3.291325 4.656141 2.073711 2.420189 14 C 3.314797 3.441988 4.229083 2.491781 3.477355 15 H 3.673594 4.051981 4.414275 2.685203 3.744973 16 H 4.269883 4.272532 5.239168 3.323727 4.211860 11 12 13 14 15 11 H 0.000000 12 C 2.090747 0.000000 13 H 3.040419 1.076122 0.000000 14 C 2.741200 1.507236 2.206163 0.000000 15 H 2.540830 2.141540 3.043534 1.083849 0.000000 16 H 3.703395 2.142134 2.426248 1.084184 1.752445 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): 4.7153799 3.2166761 2.1719159 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7895268920 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) = -231.685109566 A.U. after 9 cycles Convg = 0.3469D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000794312 -0.001219456 -0.001205044 2 1 0.000208839 0.000172511 -0.000247726 3 1 -0.000093241 -0.000233291 -0.000124529 4 6 0.001720632 0.000048514 -0.000355162 5 1 0.000102790 0.000173286 0.000032171 6 6 0.006740938 0.000731717 0.000356004 7 1 0.000375696 -0.000132520 -0.000276399 8 1 0.000417024 0.000459333 -0.000084850 9 6 -0.006740405 0.000731238 -0.000355089 10 1 -0.000416930 0.000459447 0.000084924 11 1 -0.000376240 -0.000132469 0.000275607 12 6 -0.001720739 0.000048667 0.000355014 13 1 -0.000102830 0.000173361 -0.000032168 14 6 0.000794307 -0.001219461 0.001204882 15 1 0.000093217 -0.000233308 0.000124631 16 1 -0.000208746 0.000172432 0.000247733 ------------------------------------------------------------------- Cartesian Forces: Max 0.006740938 RMS 0.001494984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000066657 Magnitude of corrector gradient = 0.0094828502 Magnitude of analytic gradient = 0.0103575547 Magnitude of difference = 0.0020045225 Angle between gradients (degrees)= 10.4416 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001603126 Current lowest Hessian eigenvalue = 0.0000534707 Pt 20 Step number 8 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745117 1.193425 -0.241199 2 1 0 1.223358 2.103852 0.103902 3 1 0 0.760955 1.200557 -1.324935 4 6 0 1.474024 -0.015830 0.286947 5 1 0 1.933462 0.089338 1.254463 6 6 0 1.498772 -1.180036 -0.326213 7 1 0 1.037230 -1.324501 -1.283942 8 1 0 1.976359 -2.039440 0.104837 9 6 0 -1.498758 -1.180054 0.326212 10 1 0 -1.976336 -2.039463 -0.104838 11 1 0 -1.037215 -1.324513 1.283941 12 6 0 -1.474024 -0.015847 -0.286946 13 1 0 -1.933464 0.089316 -1.254463 14 6 0 -0.745130 1.193416 0.241200 15 1 0 -0.760969 1.200548 1.324936 16 1 0 -1.223382 2.103837 -0.103902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084752 0.000000 3 H 1.083875 1.752522 0.000000 4 C 1.507495 2.142286 2.141548 0.000000 5 H 2.206395 2.426171 3.043498 1.076212 0.000000 6 C 2.491694 3.323368 2.684967 1.316037 2.073356 7 H 2.740911 3.703290 2.540458 2.090717 3.040670 8 H 3.476652 4.211161 3.744200 2.092964 2.419747 9 C 3.315166 4.271226 3.674221 3.192866 3.775333 10 H 4.228056 5.239147 4.413516 4.019150 4.654676 11 H 3.441333 4.272747 4.051621 3.002161 3.290102 12 C 2.527650 3.452789 2.748125 3.003388 3.741386 13 H 3.069292 3.983596 2.915428 3.741387 4.609537 14 C 1.566379 2.173175 2.172815 2.527650 3.069291 15 H 2.172814 2.498886 3.055826 2.748125 2.915427 16 H 2.173175 2.455549 2.498887 3.452789 3.983595 6 7 8 9 10 6 C 0.000000 7 H 1.072910 0.000000 8 H 1.073531 1.822583 0.000000 9 C 3.067709 3.007440 3.586640 0.000000 10 H 3.586640 3.314066 3.958252 1.073531 0.000000 11 H 3.007440 3.301113 3.314066 1.072909 1.822582 12 C 3.192866 3.002161 4.019150 1.316037 2.092964 13 H 3.775334 3.290102 4.654677 2.073356 2.419746 14 C 3.315166 3.441332 4.228055 2.491694 3.476652 15 H 3.674221 4.051621 4.413516 2.684967 3.744200 16 H 4.271226 4.272747 5.239147 3.323367 4.211160 11 12 13 14 15 11 H 0.000000 12 C 2.090717 0.000000 13 H 3.040669 1.076212 0.000000 14 C 2.740910 1.507495 2.206396 0.000000 15 H 2.540458 2.141548 3.043498 1.083875 0.000000 16 H 3.703289 2.142286 2.426171 1.084752 1.752522 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): 4.7156335 3.2159858 2.1716465 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7796515808 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) = -231.685108999 A.U. after 8 cycles Convg = 0.7170D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000732206 -0.000979412 -0.001040031 2 1 -0.000136982 -0.000106075 -0.000298510 3 1 -0.000183027 -0.000252087 -0.000104259 4 6 0.001760630 0.000694826 -0.000056437 5 1 0.000051775 0.000176446 -0.000006482 6 6 0.005900527 0.000498232 -0.000560062 7 1 0.000724177 -0.000056229 0.000171593 8 1 0.000811364 0.000024349 0.000092196 9 6 -0.005900835 0.000498113 0.000559728 10 1 -0.000811379 0.000024309 -0.000092232 11 1 -0.000723875 -0.000056311 -0.000171141 12 6 -0.001760676 0.000694959 0.000056329 13 1 -0.000051693 0.000176434 0.000006523 14 6 0.000732175 -0.000979390 0.001039982 15 1 0.000182994 -0.000252090 0.000104290 16 1 0.000137032 -0.000106074 0.000298513 ------------------------------------------------------------------- Cartesian Forces: Max 0.005900835 RMS 0.001338962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000025958 Magnitude of corrector gradient = 0.0098135697 Magnitude of analytic gradient = 0.0092765998 Magnitude of difference = 0.0011929606 Angle between gradients (degrees)= 6.4003 Pt 20 Step number 9 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 = 0.30697 NET REACTION COORDINATE UP TO THIS POINT = 6.26573 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 9 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741742 1.188172 -0.245755 2 1 0 1.218323 2.102847 0.089854 3 1 0 0.751444 1.187654 -1.329923 4 6 0 1.481355 -0.013223 0.286250 5 1 0 1.935846 0.099124 1.255381 6 6 0 1.525542 -1.177548 -0.326824 7 1 0 1.071569 -1.328962 -1.286296 8 1 0 2.017832 -2.029113 0.105113 9 6 0 -1.525528 -1.177566 0.326823 10 1 0 -2.017810 -2.029136 -0.105113 11 1 0 -1.071551 -1.328975 1.286294 12 6 0 -1.481355 -0.013239 -0.286250 13 1 0 -1.935848 0.099102 -1.255380 14 6 0 -0.741756 1.188163 0.245756 15 1 0 -0.751458 1.187645 1.329923 16 1 0 -1.218346 2.102833 -0.089854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084617 0.000000 3 H 1.084211 1.752518 0.000000 4 C 1.507782 2.141380 2.141703 0.000000 5 H 2.205747 2.426561 3.044914 1.076289 0.000000 6 C 2.493500 3.320993 2.683210 1.316612 2.074033 7 H 2.743624 3.700356 2.537270 2.090932 3.040810 8 H 3.478855 4.208627 3.743081 2.093903 2.420584 9 C 3.326421 4.283221 3.677455 3.224700 3.804375 10 H 4.240988 5.252033 4.417768 4.057244 4.691677 11 H 3.459947 4.295625 4.062183 3.041155 3.329393 12 C 2.527289 3.450730 2.741677 3.017517 3.750536 13 H 3.061847 3.971579 2.900352 3.750536 4.614536 14 C 1.562802 2.168608 2.170809 2.527289 3.061846 15 H 2.170809 2.501080 3.055078 2.741677 2.900352 16 H 2.168607 2.443287 2.501079 3.450729 3.971579 6 7 8 9 10 6 C 0.000000 7 H 1.072196 0.000000 8 H 1.074282 1.822538 0.000000 9 C 3.120301 3.061044 3.650985 0.000000 10 H 3.650986 3.380785 4.041114 1.074282 0.000000 11 H 3.061040 3.348310 3.380779 1.072196 1.822538 12 C 3.224700 3.041158 4.057243 1.316612 2.093904 13 H 3.804375 3.329397 4.691677 2.074033 2.420585 14 C 3.326421 3.459949 4.240987 2.493500 3.478856 15 H 3.677455 4.062185 4.417767 2.683210 3.743081 16 H 4.283220 4.295626 5.252032 3.320993 4.208627 11 12 13 14 15 11 H 0.000000 12 C 2.090932 0.000000 13 H 3.040810 1.076288 0.000000 14 C 2.743624 1.507781 2.205747 0.000000 15 H 2.537271 2.141703 3.044914 1.084211 0.000000 16 H 3.700357 2.141379 2.426561 1.084616 1.752518 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): 4.7379267 3.1581326 2.1509262 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3444605875 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) = -231.686012034 A.U. after 9 cycles Convg = 0.8813D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158788 -0.001034568 -0.001443879 2 1 0.000167372 -0.000008726 -0.000322601 3 1 -0.000154505 -0.000222422 0.000086331 4 6 0.001341143 -0.000087570 -0.000396815 5 1 0.000053182 0.000098584 -0.000044448 6 6 0.006175733 0.000907263 0.000516983 7 1 0.000204157 -0.000084905 -0.000341659 8 1 0.000273139 0.000432375 0.000015155 9 6 -0.006175443 0.000907747 -0.000517103 10 1 -0.000273076 0.000432406 -0.000015168 11 1 -0.000204398 -0.000084926 0.000341568 12 6 -0.001341238 -0.000088176 0.000397120 13 1 -0.000053339 0.000098614 0.000044312 14 6 -0.000158569 -0.001034740 0.001444217 15 1 0.000154579 -0.000222385 -0.000086549 16 1 -0.000167525 -0.000008570 0.000322535 ------------------------------------------------------------------- Cartesian Forces: Max 0.006175733 RMS 0.001369744 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= -0.0000086629 Current lowest Hessian eigenvalue = 0.0008837907 Pt 21 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742843 1.188400 -0.246438 2 1 0 1.221276 2.102822 0.088378 3 1 0 0.751552 1.187281 -1.330138 4 6 0 1.481369 -0.013596 0.286090 5 1 0 1.936243 0.098718 1.255040 6 6 0 1.526202 -1.177310 -0.326691 7 1 0 1.068981 -1.329060 -1.285849 8 1 0 2.013733 -2.029278 0.106935 9 6 0 -1.526189 -1.177328 0.326690 10 1 0 -2.013710 -2.029301 -0.106935 11 1 0 -1.068964 -1.329073 1.285848 12 6 0 -1.481369 -0.013613 -0.286090 13 1 0 -1.936245 0.098696 -1.255039 14 6 0 -0.742857 1.188391 0.246438 15 1 0 -0.751565 1.187272 1.330139 16 1 0 -1.221301 2.102808 -0.088377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084974 0.000000 3 H 1.083736 1.752439 0.000000 4 C 1.507912 2.141486 2.141712 0.000000 5 H 2.205911 2.426666 3.044932 1.076285 0.000000 6 C 2.493326 3.320321 2.682962 1.315957 2.073223 7 H 2.743054 3.699933 2.536670 2.090814 3.040857 8 H 3.477569 4.207444 3.742264 2.092483 2.419198 9 C 3.327710 4.285410 3.677575 3.225108 3.805070 10 H 4.239298 5.251450 4.414669 4.053778 4.688878 11 H 3.459511 4.296166 4.060751 3.038782 3.327282 12 C 2.528542 3.453087 2.741919 3.017483 3.750703 13 H 3.063045 3.973818 2.900847 3.750703 4.614831 14 C 1.565322 2.172323 2.172292 2.528542 3.063045 15 H 2.172292 2.504457 3.055558 2.741918 2.900845 16 H 2.172323 2.448964 2.504458 3.453087 3.973818 6 7 8 9 10 6 C 0.000000 7 H 1.073343 0.000000 8 H 1.073111 1.822830 0.000000 9 C 3.121538 3.059119 3.647624 0.000000 10 H 3.647624 3.373894 4.033118 1.073111 0.000000 11 H 3.059118 3.344314 3.373892 1.073342 1.822830 12 C 3.225108 3.038783 4.053778 1.315957 2.092483 13 H 3.805071 3.327284 4.688878 2.073223 2.419198 14 C 3.327709 3.459511 4.239298 2.493326 3.477569 15 H 3.677575 4.060752 4.414669 2.682962 3.742263 16 H 4.285410 4.296166 5.251450 3.320320 4.207443 11 12 13 14 15 11 H 0.000000 12 C 2.090814 0.000000 13 H 3.040857 1.076285 0.000000 14 C 2.743054 1.507912 2.205911 0.000000 15 H 2.536670 2.141712 3.044931 1.083736 0.000000 16 H 3.699933 2.141486 2.426666 1.084974 1.752439 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): 4.7379466 3.1568860 2.1503526 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3249887619 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) = -231.686015503 A.U. after 9 cycles Convg = 0.4266D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000639087 -0.000911524 -0.000792734 2 1 -0.000174831 -0.000168960 -0.000323950 3 1 -0.000159425 -0.000249007 -0.000216052 4 6 0.001553118 0.000787564 -0.000136316 5 1 -0.000014823 0.000147833 0.000006133 6 6 0.004707709 0.000587304 -0.000676641 7 1 0.000799414 0.000003009 0.000297807 8 1 0.000913865 -0.000196184 0.000180349 9 6 -0.004707782 0.000587174 0.000676434 10 1 -0.000913908 -0.000196284 -0.000180412 11 1 -0.000799311 0.000003005 -0.000297517 12 6 -0.001553118 0.000787742 0.000136287 13 1 0.000014819 0.000147797 -0.000006105 14 6 0.000639038 -0.000911415 0.000792652 15 1 0.000159419 -0.000249022 0.000216098 16 1 0.000174903 -0.000169032 0.000323969 ------------------------------------------------------------------- Cartesian Forces: Max 0.004707782 RMS 0.001115016 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000079720 Magnitude of corrector gradient = 0.0086629971 Magnitude of analytic gradient = 0.0077250554 Magnitude of difference = 0.0022176906 Angle between gradients (degrees)= 14.1105 Pt 21 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742368 1.188249 -0.246401 2 1 0 1.220001 2.102770 0.088173 3 1 0 0.751226 1.186843 -1.330403 4 6 0 1.481345 -0.013337 0.286068 5 1 0 1.935462 0.098855 1.255276 6 6 0 1.525641 -1.177398 -0.326659 7 1 0 1.071081 -1.328828 -1.285913 8 1 0 2.015554 -2.029359 0.106739 9 6 0 -1.525628 -1.177416 0.326658 10 1 0 -2.015532 -2.029382 -0.106739 11 1 0 -1.071065 -1.328841 1.285912 12 6 0 -1.481345 -0.013354 -0.286068 13 1 0 -1.935464 0.098833 -1.255276 14 6 0 -0.742382 1.188240 0.246401 15 1 0 -0.751240 1.186833 1.330403 16 1 0 -1.220025 2.102756 -0.088173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084630 0.000000 3 H 1.084040 1.752436 0.000000 4 C 1.507786 2.141349 2.141608 0.000000 5 H 2.205739 2.426868 3.044974 1.076185 0.000000 6 C 2.493240 3.320393 2.682696 1.316220 2.073474 7 H 2.743048 3.699481 2.536314 2.090445 3.040243 8 H 3.478320 4.208057 3.742708 2.093295 2.419679 9 C 3.326946 4.284271 3.676906 3.224688 3.803990 10 H 4.240126 5.251795 4.415473 4.055476 4.689865 11 H 3.460096 4.296455 4.061344 3.040565 3.328432 12 C 2.527909 3.451857 2.741438 3.017429 3.750054 13 H 3.061934 3.972100 2.899605 3.750054 4.613777 14 C 1.564396 2.170795 2.171906 2.527909 3.061933 15 H 2.171906 2.503571 3.055699 2.741438 2.899605 16 H 2.170794 2.446391 2.503571 3.451856 3.972100 6 7 8 9 10 6 C 0.000000 7 H 1.072252 0.000000 8 H 1.074098 1.822705 0.000000 9 C 3.120427 3.060426 3.648855 0.000000 10 H 3.648855 3.377633 4.036735 1.074098 0.000000 11 H 3.060425 3.347099 3.377631 1.072252 1.822705 12 C 3.224688 3.040566 4.055475 1.316220 2.093295 13 H 3.803990 3.328433 4.689865 2.073474 2.419679 14 C 3.326946 3.460096 4.240125 2.493240 3.478320 15 H 3.676905 4.061344 4.415473 2.682696 3.742707 16 H 4.284270 4.296454 5.251794 3.320393 4.208057 11 12 13 14 15 11 H 0.000000 12 C 2.090445 0.000000 13 H 3.040243 1.076184 0.000000 14 C 2.743048 1.507786 2.205739 0.000000 15 H 2.536314 2.141608 3.044974 1.084040 0.000000 16 H 3.699481 2.141349 2.426868 1.084630 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): 4.7381840 3.1578265 2.1508657 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3416804123 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) = -231.686016216 A.U. after 8 cycles Convg = 0.5740D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000386458 -0.001056037 -0.001165330 2 1 0.000024668 0.000008162 -0.000277574 3 1 -0.000178613 -0.000216326 -0.000019175 4 6 0.001360753 0.000386031 -0.000251519 5 1 0.000057311 0.000145012 0.000042872 6 6 0.005826116 0.000520273 0.000325804 7 1 0.000311129 -0.000119554 -0.000345358 8 1 0.000442369 0.000332450 -0.000039158 9 6 -0.005826103 0.000520364 -0.000326031 10 1 -0.000442368 0.000332431 0.000039149 11 1 -0.000311129 -0.000119546 0.000345464 12 6 -0.001360770 0.000385868 0.000251685 13 1 -0.000057348 0.000145002 -0.000042912 14 6 0.000386542 -0.001056023 0.001165375 15 1 0.000178629 -0.000216312 0.000019140 16 1 -0.000024728 0.000008206 0.000277568 ------------------------------------------------------------------- Cartesian Forces: Max 0.005826116 RMS 0.001286600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000037519 Magnitude of corrector gradient = 0.0082156923 Magnitude of analytic gradient = 0.0089138266 Magnitude of difference = 0.0014728786 Angle between gradients (degrees)= 8.6915 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001373825 Current lowest Hessian eigenvalue = 0.0000481999 Pt 21 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31317 NET REACTION COORDINATE UP TO THIS POINT = 6.57890 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740951 1.183497 -0.252159 2 1 0 1.220376 2.101840 0.071211 3 1 0 0.741880 1.173203 -1.335923 4 6 0 1.488570 -0.011300 0.285099 5 1 0 1.938240 0.107959 1.255813 6 6 0 1.553778 -1.174633 -0.327272 7 1 0 1.099809 -1.333550 -1.287774 8 1 0 2.049736 -2.019803 0.109680 9 6 0 -1.553764 -1.174650 0.327272 10 1 0 -2.049714 -2.019826 -0.109680 11 1 0 -1.099792 -1.333564 1.287773 12 6 0 -1.488570 -0.011317 -0.285099 13 1 0 -1.938243 0.107937 -1.255812 14 6 0 -0.740964 1.183489 0.252160 15 1 0 -0.741893 1.173194 1.335923 16 1 0 -1.220401 2.101825 -0.071210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085251 0.000000 3 H 1.083813 1.752527 0.000000 4 C 1.508350 2.140802 2.142033 0.000000 5 H 2.205508 2.427792 3.046821 1.076435 0.000000 6 C 2.495417 3.317411 2.681210 1.316280 2.073405 7 H 2.745324 3.696388 2.532636 2.091270 3.041505 8 H 3.479221 4.204433 3.741061 2.092789 2.419385 9 C 3.341005 4.300792 3.680844 3.257447 3.834236 10 H 4.250810 5.264440 4.414986 4.087723 4.721844 11 H 3.477833 4.320324 4.069326 3.074631 3.362833 12 C 2.529709 3.454095 2.735366 3.031252 3.759210 13 H 3.056506 3.964027 2.885181 3.759211 4.619024 14 C 1.565378 2.173239 2.172772 2.529709 3.056504 15 H 2.172772 2.512445 3.056198 2.735365 2.885179 16 H 2.173240 2.444929 2.512446 3.454096 3.964027 6 7 8 9 10 6 C 0.000000 7 H 1.074201 0.000000 8 H 1.072946 1.823782 0.000000 9 C 3.175728 3.110478 3.707674 0.000000 10 H 3.707675 3.431963 4.105314 1.072946 0.000000 11 H 3.110477 3.386988 3.431961 1.074200 1.823782 12 C 3.257448 3.074633 4.087723 1.316280 2.092788 13 H 3.834238 3.362836 4.721845 2.073405 2.419384 14 C 3.341005 3.477834 4.250810 2.495417 3.479221 15 H 3.680844 4.069327 4.414985 2.681210 3.741061 16 H 4.300792 4.320325 5.264441 3.317410 4.204432 11 12 13 14 15 11 H 0.000000 12 C 2.091270 0.000000 13 H 3.041504 1.076435 0.000000 14 C 2.745324 1.508350 2.205508 0.000000 15 H 2.532636 2.142033 3.046821 1.083813 0.000000 16 H 3.696387 2.140802 2.427791 1.085251 1.752527 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): 4.7593968 3.0988033 2.1288954 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8437358653 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) = -231.686804078 A.U. after 9 cycles Convg = 0.6213D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000885167 -0.000901827 -0.000603652 2 1 -0.000329923 -0.000264429 -0.000302918 3 1 -0.000158177 -0.000238725 -0.000165833 4 6 0.001535918 0.000464584 -0.000393826 5 1 -0.000090204 0.000124957 -0.000039085 6 6 0.003209886 0.000933949 -0.000734171 7 1 0.001143926 0.000093396 0.000658981 8 1 0.001000026 -0.000211820 0.000165855 9 6 -0.003209949 0.000933420 0.000734314 10 1 -0.001000015 -0.000211841 -0.000165865 11 1 -0.001143889 0.000093365 -0.000658848 12 6 -0.001535954 0.000465081 0.000393565 13 1 0.000090258 0.000124969 0.000039143 14 6 0.000884984 -0.000901744 0.000603433 15 1 0.000158141 -0.000238757 0.000165956 16 1 0.000330139 -0.000264577 0.000302952 ------------------------------------------------------------------- Cartesian Forces: Max 0.003209949 RMS 0.000904497 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739480 1.182810 -0.251719 2 1 0 1.216530 2.101491 0.071629 3 1 0 0.740591 1.172442 -1.335866 4 6 0 1.488650 -0.010993 0.284947 5 1 0 1.936803 0.108239 1.256134 6 6 0 1.552119 -1.174345 -0.326919 7 1 0 1.105827 -1.332741 -1.288079 8 1 0 2.054619 -2.018696 0.108683 9 6 0 -1.552105 -1.174363 0.326919 10 1 0 -2.054596 -2.018719 -0.108683 11 1 0 -1.105812 -1.332754 1.288078 12 6 0 -1.488650 -0.011010 -0.284947 13 1 0 -1.936805 0.108218 -1.256134 14 6 0 -0.739493 1.182801 0.251719 15 1 0 -0.740604 1.172433 1.335866 16 1 0 -1.216553 2.101477 -0.071629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084485 0.000000 3 H 1.084197 1.752339 0.000000 4 C 1.508121 2.140594 2.141762 0.000000 5 H 2.204973 2.427941 3.046624 1.076226 0.000000 6 C 2.494436 3.317011 2.680291 1.315977 2.073417 7 H 2.745222 3.695268 2.532118 2.089971 3.039731 8 H 3.479816 4.204725 3.741224 2.093385 2.419582 9 C 3.338030 4.296712 3.678152 3.255977 3.831578 10 H 4.251718 5.263925 4.416170 4.091516 4.724188 11 H 3.479100 4.320539 4.070662 3.079701 3.366748 12 C 2.528017 3.450768 2.733954 3.031352 3.758042 13 H 3.053866 3.959749 2.882252 3.758042 4.616961 14 C 1.562309 2.168513 2.170526 2.528017 3.053865 15 H 2.170526 2.508349 3.054847 2.733954 2.882252 16 H 2.168512 2.437296 2.508348 3.450768 3.959748 6 7 8 9 10 6 C 0.000000 7 H 1.071491 0.000000 8 H 1.074795 1.822548 0.000000 9 C 3.172335 3.114146 3.710658 0.000000 10 H 3.710659 3.442356 4.114960 1.074795 0.000000 11 H 3.114145 3.395280 3.442355 1.071491 1.822548 12 C 3.255976 3.079701 4.091516 1.315977 2.093385 13 H 3.831579 3.366748 4.724188 2.073418 2.419582 14 C 3.338029 3.479100 4.251717 2.494437 3.479816 15 H 3.678151 4.070662 4.416170 2.680291 3.741223 16 H 4.296711 4.320538 5.263925 3.317011 4.204725 11 12 13 14 15 11 H 0.000000 12 C 2.089971 0.000000 13 H 3.039731 1.076226 0.000000 14 C 2.745222 1.508121 2.204973 0.000000 15 H 2.532118 2.141762 3.046624 1.084197 0.000000 16 H 3.695269 2.140594 2.427941 1.084484 1.752339 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): 4.7631665 3.1016070 2.1308149 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9366111077 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) = -231.686803361 A.U. after 9 cycles Convg = 0.6051D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005704 -0.001169858 -0.001432154 2 1 0.000189894 0.000123718 -0.000237369 3 1 -0.000106551 -0.000175941 0.000047317 4 6 0.000868224 0.000624464 -0.000132710 5 1 0.000069514 0.000092339 0.000041132 6 6 0.006098618 -0.000003769 0.000962290 7 1 -0.000168439 -0.000176642 -0.000912046 8 1 -0.000012545 0.000685662 -0.000165480 9 6 -0.006098672 -0.000003391 -0.000962803 10 1 0.000012519 0.000685629 0.000165455 11 1 0.000168540 -0.000176641 0.000912306 12 6 -0.000868244 0.000624078 0.000133009 13 1 -0.000069551 0.000092306 -0.000041185 14 6 0.000005890 -0.001169907 0.001432284 15 1 0.000106577 -0.000175911 -0.000047390 16 1 -0.000190070 0.000123864 0.000237344 ------------------------------------------------------------------- Cartesian Forces: Max 0.006098672 RMS 0.001357966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000252071 Magnitude of corrector gradient = 0.0071766557 Magnitude of analytic gradient = 0.0094082669 Magnitude of difference = 0.0038973150 Angle between gradients (degrees)= 22.4219 Pt 22 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740018 1.182934 -0.252214 2 1 0 1.218409 2.101697 0.070481 3 1 0 0.740768 1.172061 -1.336064 4 6 0 1.488169 -0.010960 0.285075 5 1 0 1.936852 0.108244 1.256126 6 6 0 1.552778 -1.174445 -0.326949 7 1 0 1.102581 -1.333264 -1.288439 8 1 0 2.051669 -2.018638 0.109463 9 6 0 -1.552764 -1.174463 0.326948 10 1 0 -2.051647 -2.018662 -0.109463 11 1 0 -1.102564 -1.333278 1.288439 12 6 0 -1.488169 -0.010978 -0.285075 13 1 0 -1.936854 0.108222 -1.256126 14 6 0 -0.740031 1.182926 0.252214 15 1 0 -0.740781 1.172052 1.336064 16 1 0 -1.218433 2.101683 -0.070480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084950 0.000000 3 H 1.083905 1.752351 0.000000 4 C 1.507910 2.140594 2.141551 0.000000 5 H 2.205099 2.428121 3.046600 1.076321 0.000000 6 C 2.494674 3.317056 2.680254 1.316223 2.073386 7 H 2.745263 3.695814 2.531765 2.091199 3.041179 8 H 3.478693 4.203928 3.740130 2.092640 2.419018 9 C 3.339101 4.298651 3.678597 3.256189 3.832248 10 H 4.250175 5.263364 4.413938 4.088621 4.721936 11 H 3.478511 4.320809 4.069719 3.076875 3.364087 12 C 2.528106 3.451866 2.733554 3.030455 3.757696 13 H 3.054257 3.960999 2.882326 3.757696 4.617034 14 C 1.563647 2.170865 2.171523 2.528106 3.054257 15 H 2.171523 2.510850 3.055366 2.733554 2.882325 16 H 2.170866 2.440916 2.510850 3.451866 3.960999 6 7 8 9 10 6 C 0.000000 7 H 1.073483 0.000000 8 H 1.073318 1.823359 0.000000 9 C 3.173637 3.112162 3.708352 0.000000 10 H 3.708353 3.436409 4.109152 1.073318 0.000000 11 H 3.112161 3.391602 3.436407 1.073483 1.823359 12 C 3.256188 3.076876 4.088620 1.316223 2.092640 13 H 3.832249 3.364088 4.721936 2.073385 2.419018 14 C 3.339101 3.478512 4.250174 2.494674 3.478693 15 H 3.678597 4.069719 4.413937 2.680254 3.740130 16 H 4.298651 4.320810 5.263364 3.317056 4.203928 11 12 13 14 15 11 H 0.000000 12 C 2.091199 0.000000 13 H 3.041179 1.076321 0.000000 14 C 2.745263 1.507910 2.205099 0.000000 15 H 2.531765 2.141551 3.046600 1.083905 0.000000 16 H 3.695814 2.140594 2.428121 1.084950 1.752350 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): 4.7620354 3.1012983 2.1306262 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9135327773 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) = -231.686810792 A.U. after 8 cycles Convg = 0.8094D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000400213 -0.000851789 -0.000959275 2 1 -0.000089847 -0.000117843 -0.000272018 3 1 -0.000148020 -0.000204570 -0.000128942 4 6 0.001329480 0.000308320 -0.000336317 5 1 -0.000012668 0.000123218 0.000011368 6 6 0.004282531 0.000812457 -0.000368605 7 1 0.000696818 0.000028974 0.000304184 8 1 0.000674824 -0.000098724 0.000138428 9 6 -0.004282361 0.000812242 0.000368859 10 1 -0.000674801 -0.000098718 -0.000138421 11 1 -0.000696983 0.000028999 -0.000304375 12 6 -0.001329507 0.000308437 0.000336255 13 1 0.000012651 0.000123233 -0.000011365 14 6 0.000400142 -0.000851744 0.000959246 15 1 0.000148035 -0.000204573 0.000128947 16 1 0.000089920 -0.000117920 0.000272030 ------------------------------------------------------------------- Cartesian Forces: Max 0.004282531 RMS 0.001003577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000056649 Magnitude of corrector gradient = 0.0079941358 Magnitude of analytic gradient = 0.0069529845 Magnitude of difference = 0.0018212285 Angle between gradients (degrees)= 11.5031 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001900765 Current lowest Hessian eigenvalue = 0.0003145011 Pt 22 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31183 NET REACTION COORDINATE UP TO THIS POINT = 6.89073 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737221 1.177153 -0.257479 2 1 0 1.214383 2.099952 0.054374 3 1 0 0.730266 1.157729 -1.341551 4 6 0 1.495715 -0.008556 0.283785 5 1 0 1.937632 0.117423 1.257135 6 6 0 1.578829 -1.171185 -0.327098 7 1 0 1.139662 -1.335968 -1.290978 8 1 0 2.091870 -2.007733 0.110911 9 6 0 -1.578816 -1.171204 0.327098 10 1 0 -2.091847 -2.007757 -0.110912 11 1 0 -1.139649 -1.335982 1.290978 12 6 0 -1.495715 -0.008573 -0.283786 13 1 0 -1.937633 0.117401 -1.257135 14 6 0 -0.737234 1.177144 0.257479 15 1 0 -0.730280 1.157720 1.341551 16 1 0 -1.214406 2.099938 -0.054374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084663 0.000000 3 H 1.084268 1.752358 0.000000 4 C 1.508040 2.139529 2.141927 0.000000 5 H 2.204103 2.429021 3.048464 1.076369 0.000000 6 C 2.495565 3.313409 2.678249 1.315976 2.073413 7 H 2.746972 3.690678 2.527586 2.090138 3.040062 8 H 3.480558 4.200745 3.739487 2.093322 2.419484 9 C 3.349707 4.310081 3.679698 3.287304 3.858877 10 H 4.262482 5.275580 4.415778 4.125916 4.756536 11 H 3.498029 4.344686 4.079876 3.117954 3.403408 12 C 2.528367 3.450342 2.726558 3.044797 3.765392 13 H 3.045854 3.947881 2.864803 3.765392 4.619440 14 C 1.561794 2.168326 2.170445 2.528367 3.045855 15 H 2.170445 2.515221 3.054870 2.726558 2.864803 16 H 2.168324 2.431222 2.515220 3.450341 3.947881 6 7 8 9 10 6 C 0.000000 7 H 1.071955 0.000000 8 H 1.074651 1.822982 0.000000 9 C 3.224701 3.167877 3.771002 0.000000 10 H 3.771001 3.505211 4.189593 1.074651 0.000000 11 H 3.167878 3.444091 3.505214 1.071953 1.822980 12 C 3.287303 3.117952 4.125916 1.315976 2.093321 13 H 3.858877 3.403406 4.756536 2.073414 2.419485 14 C 3.349706 3.498027 4.262482 2.495565 3.480558 15 H 3.679697 4.079874 4.415778 2.678249 3.739487 16 H 4.310080 4.344684 5.275579 3.313409 4.200745 11 12 13 14 15 11 H 0.000000 12 C 2.090138 0.000000 13 H 3.040062 1.076369 0.000000 14 C 2.746973 1.508040 2.204103 0.000000 15 H 2.527586 2.141927 3.048464 1.084268 0.000000 16 H 3.690678 2.139529 2.429021 1.084663 1.752358 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): 4.7890749 3.0461275 2.1108455 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5209734828 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) = -231.687499710 A.U. after 9 cycles Convg = 0.4543D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109818 -0.000945773 -0.001367961 2 1 0.000138189 0.000084379 -0.000234041 3 1 -0.000069683 -0.000174728 0.000083713 4 6 0.000691692 0.000429760 -0.000086203 5 1 0.000024336 0.000063739 -0.000009702 6 6 0.005466220 0.000113444 0.000702114 7 1 -0.000145041 -0.000161187 -0.000697077 8 1 -0.000119140 0.000590294 -0.000091904 9 6 -0.005466652 0.000113997 -0.000703194 10 1 0.000119038 0.000590178 0.000091826 11 1 0.000145516 -0.000161222 0.000697841 12 6 -0.000691637 0.000429370 0.000086579 13 1 -0.000024325 0.000063633 0.000009672 14 6 0.000110013 -0.000945690 0.001368038 15 1 0.000069692 -0.000174706 -0.000083743 16 1 -0.000138399 0.000084514 0.000234041 ------------------------------------------------------------------- Cartesian Forces: Max 0.005466652 RMS 0.001205363 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738126 1.177630 -0.258245 2 1 0 1.216818 2.100230 0.053274 3 1 0 0.731245 1.157706 -1.341967 4 6 0 1.495237 -0.008729 0.283853 5 1 0 1.937344 0.117180 1.257128 6 6 0 1.580037 -1.171357 -0.327336 7 1 0 1.135591 -1.336793 -1.290821 8 1 0 2.086498 -2.008404 0.112663 9 6 0 -1.580023 -1.171375 0.327335 10 1 0 -2.086476 -2.008428 -0.112663 11 1 0 -1.135573 -1.336807 1.290820 12 6 0 -1.495237 -0.008746 -0.283853 13 1 0 -1.937346 0.117158 -1.257127 14 6 0 -0.738140 1.177621 0.258246 15 1 0 -0.731258 1.157697 1.341967 16 1 0 -1.216843 2.100216 -0.053274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085072 0.000000 3 H 1.083926 1.752379 0.000000 4 C 1.508156 2.139718 2.141856 0.000000 5 H 2.204322 2.429179 3.048387 1.076371 0.000000 6 C 2.496262 3.313619 2.678518 1.316225 2.073287 7 H 2.747092 3.691385 2.527576 2.091100 3.041199 8 H 3.479439 4.200089 3.738571 2.092271 2.418709 9 C 3.351797 4.312868 3.681460 3.287988 3.859632 10 H 4.260345 5.274501 4.413065 4.121249 4.752438 11 H 3.497534 4.344938 4.079114 3.114312 3.399711 12 C 2.529043 3.452054 2.727167 3.043884 3.764717 13 H 3.046395 3.949491 2.865540 3.764718 4.618951 14 C 1.564009 2.171423 2.172594 2.529042 3.046394 15 H 2.172594 2.518749 3.056536 2.727166 2.865539 16 H 2.171424 2.435991 2.518749 3.452055 3.949491 6 7 8 9 10 6 C 0.000000 7 H 1.073874 0.000000 8 H 1.072730 1.823473 0.000000 9 C 3.227161 3.165494 3.766973 0.000000 10 H 3.766973 3.495835 4.179054 1.072731 0.000000 11 H 3.165492 3.438467 3.495832 1.073875 1.823474 12 C 3.287988 3.114314 4.121249 1.316224 2.092271 13 H 3.859633 3.399713 4.752438 2.073287 2.418709 14 C 3.351797 3.497535 4.260344 2.496262 3.479439 15 H 3.681460 4.079115 4.413065 2.678518 3.738571 16 H 4.312868 4.344939 5.274501 3.313619 4.200089 11 12 13 14 15 11 H 0.000000 12 C 2.091101 0.000000 13 H 3.041199 1.076371 0.000000 14 C 2.747092 1.508156 2.204322 0.000000 15 H 2.527576 2.141856 3.048387 1.083926 0.000000 16 H 3.691385 2.139718 2.429179 1.085072 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): 4.7862516 3.0451354 2.1100594 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4739445352 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) = -231.687504245 A.U. after 9 cycles Convg = 0.4694D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000707150 -0.000833827 -0.000600069 2 1 -0.000149693 -0.000123703 -0.000256186 3 1 -0.000201858 -0.000196366 -0.000103099 4 6 0.001208776 0.000294147 -0.000406912 5 1 -0.000047412 0.000097197 0.000035151 6 6 0.003049177 0.001084420 -0.000543524 7 1 0.000819054 0.000059641 0.000395870 8 1 0.000897932 -0.000381435 0.000265897 9 6 -0.003048828 0.001083837 0.000544396 10 1 -0.000897845 -0.000381365 -0.000265836 11 1 -0.000819459 0.000059697 -0.000396509 12 6 -0.001208801 0.000294483 0.000406661 13 1 0.000047377 0.000097276 -0.000035173 14 6 0.000707030 -0.000833811 0.000600021 15 1 0.000201867 -0.000196374 0.000103116 16 1 0.000149833 -0.000123817 0.000256196 ------------------------------------------------------------------- Cartesian Forces: Max 0.003049177 RMS 0.000818955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000127451 Magnitude of corrector gradient = 0.0067052014 Magnitude of analytic gradient = 0.0056738900 Magnitude of difference = 0.0027801205 Angle between gradients (degrees)= 24.1610 Pt 23 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737429 1.177310 -0.257922 2 1 0 1.215394 2.100071 0.053305 3 1 0 0.729990 1.157407 -1.341768 4 6 0 1.495310 -0.008621 0.283632 5 1 0 1.936714 0.117117 1.257197 6 6 0 1.579009 -1.171174 -0.327145 7 1 0 1.138946 -1.336327 -1.290979 8 1 0 2.089914 -2.008046 0.112241 9 6 0 -1.578996 -1.171192 0.327145 10 1 0 -2.089891 -2.008070 -0.112242 11 1 0 -1.138932 -1.336341 1.290978 12 6 0 -1.495310 -0.008638 -0.283632 13 1 0 -1.936715 0.117095 -1.257197 14 6 0 -0.737443 1.177301 0.257922 15 1 0 -0.730003 1.157398 1.341768 16 1 0 -1.215418 2.100057 -0.053305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084805 0.000000 3 H 1.084054 1.752273 0.000000 4 C 1.508011 2.139623 2.141789 0.000000 5 H 2.204060 2.429355 3.048443 1.076325 0.000000 6 C 2.495681 3.313307 2.678168 1.315896 2.073110 7 H 2.747143 3.690770 2.527555 2.090263 3.040088 8 H 3.480334 4.200581 3.739469 2.092995 2.418824 9 C 3.350163 4.311006 3.679546 3.287069 3.858102 10 H 4.261643 5.275333 4.414035 4.124097 4.754505 11 H 3.498323 4.345528 4.079583 3.117181 3.401952 12 C 2.528291 3.450812 2.726036 3.043945 3.764141 13 H 3.045268 3.947836 2.863690 3.764141 4.617968 14 C 1.562479 2.169550 2.170890 2.528291 3.045267 15 H 2.170890 2.516613 3.054987 2.726036 2.863690 16 H 2.169549 2.433149 2.516613 3.450811 3.947835 6 7 8 9 10 6 C 0.000000 7 H 1.072337 0.000000 8 H 1.074448 1.823341 0.000000 9 C 3.225073 3.167460 3.769271 0.000000 10 H 3.769271 3.502291 4.185828 1.074448 0.000000 11 H 3.167461 3.443142 3.502292 1.072336 1.823340 12 C 3.287069 3.117180 4.124097 1.315897 2.092995 13 H 3.858102 3.401951 4.754506 2.073110 2.418824 14 C 3.350162 3.498322 4.261643 2.495681 3.480334 15 H 3.679546 4.079583 4.414035 2.678168 3.739469 16 H 4.311005 4.345527 5.275333 3.313307 4.200581 11 12 13 14 15 11 H 0.000000 12 C 2.090263 0.000000 13 H 3.040087 1.076325 0.000000 14 C 2.747143 1.508011 2.204060 0.000000 15 H 2.527556 2.141789 3.048443 1.084054 0.000000 16 H 3.690769 2.139623 2.429355 1.084805 1.752273 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): 4.7883332 3.0465837 2.1109957 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5203707526 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) = -231.687504013 A.U. after 8 cycles Convg = 0.9751D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000309078 -0.000885840 -0.001122148 2 1 0.000024507 0.000010839 -0.000223829 3 1 -0.000089560 -0.000180518 -0.000057285 4 6 0.000823580 0.000535113 -0.000086519 5 1 0.000024079 0.000097390 0.000032428 6 6 0.004962082 0.000047149 0.000488577 7 1 0.000081523 -0.000120965 -0.000489826 8 1 0.000056267 0.000496825 -0.000125619 9 6 -0.004962425 0.000047522 -0.000489331 10 1 -0.000056332 0.000496749 0.000125557 11 1 -0.000081144 -0.000121036 0.000490435 12 6 -0.000823592 0.000534868 0.000086699 13 1 -0.000024035 0.000097327 -0.000032416 14 6 0.000309172 -0.000885836 0.001122154 15 1 0.000089547 -0.000180511 0.000057295 16 1 -0.000024592 0.000010925 0.000223826 ------------------------------------------------------------------- Cartesian Forces: Max 0.004962425 RMS 0.001091822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000101010 Magnitude of corrector gradient = 0.0063281791 Magnitude of analytic gradient = 0.0075643660 Magnitude of difference = 0.0024747058 Angle between gradients (degrees)= 17.8254 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001717281 Current lowest Hessian eigenvalue = 0.0001559578 Pt 23 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737505 1.177422 -0.258030 2 1 0 1.215856 2.100075 0.053262 3 1 0 0.730476 1.157421 -1.341806 4 6 0 1.495139 -0.008655 0.283775 5 1 0 1.936885 0.117005 1.257237 6 6 0 1.579573 -1.171221 -0.327335 7 1 0 1.136590 -1.336447 -1.291119 8 1 0 2.087423 -2.008299 0.112332 9 6 0 -1.579560 -1.171239 0.327334 10 1 0 -2.087400 -2.008323 -0.112332 11 1 0 -1.136573 -1.336461 1.291118 12 6 0 -1.495139 -0.008672 -0.283775 13 1 0 -1.936886 0.116983 -1.257237 14 6 0 -0.737518 1.177413 0.258030 15 1 0 -0.730489 1.157412 1.341806 16 1 0 -1.215880 2.100061 -0.053262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084902 0.000000 3 H 1.083983 1.752257 0.000000 4 C 1.508091 2.139598 2.141717 0.000000 5 H 2.204321 2.429405 3.048428 1.076364 0.000000 6 C 2.495997 3.313385 2.678188 1.316109 2.073178 7 H 2.747012 3.690980 2.527227 2.090904 3.040907 8 H 3.479693 4.200221 3.738663 2.092551 2.418757 9 C 3.350768 4.311724 3.680346 3.287442 3.858714 10 H 4.260315 5.274264 4.412931 4.121912 4.752642 11 H 3.497375 4.344651 4.078922 3.115080 3.399979 12 C 2.528276 3.451073 2.726273 3.043662 3.764213 13 H 3.045540 3.948398 2.864347 3.764213 4.618299 14 C 1.562693 2.170001 2.171377 2.528276 3.045540 15 H 2.171377 2.517383 3.055517 2.726273 2.864347 16 H 2.170001 2.434068 2.517383 3.451073 3.948398 6 7 8 9 10 6 C 0.000000 7 H 1.073505 0.000000 8 H 1.073274 1.823497 0.000000 9 C 3.226254 3.166094 3.767447 0.000000 10 H 3.767447 3.497866 4.180863 1.073274 0.000000 11 H 3.166093 3.440235 3.497864 1.073506 1.823497 12 C 3.287442 3.115081 4.121912 1.316109 2.092551 13 H 3.858714 3.399980 4.752642 2.073177 2.418757 14 C 3.350768 3.497375 4.260314 2.495997 3.479693 15 H 3.680346 4.078922 4.412931 2.678188 3.738663 16 H 4.311724 4.344651 5.274263 3.313385 4.200221 11 12 13 14 15 11 H 0.000000 12 C 2.090904 0.000000 13 H 3.040907 1.076364 0.000000 14 C 2.747013 1.508091 2.204321 0.000000 15 H 2.527227 2.141717 3.048428 1.083983 0.000000 16 H 3.690980 2.139598 2.429405 1.084902 1.752257 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): 4.7874878 3.0463300 2.1108319 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5081924377 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) = -231.687505626 A.U. after 8 cycles Convg = 0.5602D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000292530 -0.000876878 -0.000920045 2 1 -0.000040163 -0.000029588 -0.000236904 3 1 -0.000148437 -0.000182985 -0.000090561 4 6 0.001074299 0.000324059 -0.000272399 5 1 -0.000021550 0.000114978 0.000027019 6 6 0.003645532 0.000734092 -0.000321081 7 1 0.000613598 0.000012996 0.000197637 8 1 0.000631918 -0.000096645 0.000146716 9 6 -0.003645276 0.000733893 0.000321505 10 1 -0.000631894 -0.000096632 -0.000146692 11 1 -0.000613858 0.000013051 -0.000198031 12 6 -0.001074282 0.000324117 0.000272372 13 1 0.000021501 0.000115007 -0.000027048 14 6 0.000292495 -0.000876858 0.000920084 15 1 0.000148460 -0.000182979 0.000090526 16 1 0.000040185 -0.000029626 0.000236903 ------------------------------------------------------------------- Cartesian Forces: Max 0.003645532 RMS 0.000864777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000028679 Magnitude of corrector gradient = 0.0066297370 Magnitude of analytic gradient = 0.0059913500 Magnitude of difference = 0.0013190734 Angle between gradients (degrees)= 10.5085 Pt 23 Step number 4 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 = 0.31192 NET REACTION COORDINATE UP TO THIS POINT = 7.20266 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734753 1.171154 -0.263783 2 1 0 1.211928 2.098499 0.035495 3 1 0 0.718527 1.141902 -1.347427 4 6 0 1.502347 -0.005941 0.282447 5 1 0 1.936815 0.126333 1.258482 6 6 0 1.605236 -1.167735 -0.327111 7 1 0 1.174138 -1.339339 -1.294228 8 1 0 2.127524 -1.996689 0.114786 9 6 0 -1.605223 -1.167754 0.327111 10 1 0 -2.127501 -1.996714 -0.114787 11 1 0 -1.174126 -1.339353 1.294228 12 6 0 -1.502347 -0.005958 -0.282447 13 1 0 -1.936815 0.126311 -1.258483 14 6 0 -0.734766 1.171145 0.263783 15 1 0 -0.718540 1.141892 1.347428 16 1 0 -1.211952 2.098485 -0.035494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085004 0.000000 3 H 1.084161 1.752426 0.000000 4 C 1.507687 2.138691 2.142056 0.000000 5 H 2.203156 2.431173 3.050634 1.076524 0.000000 6 C 2.496428 3.309752 2.676139 1.316021 2.073321 7 H 2.749081 3.686234 2.523285 2.090831 3.040756 8 H 3.481143 4.197044 3.738194 2.093331 2.419015 9 C 3.360823 4.323169 3.679457 3.317951 3.884346 10 H 4.272011 5.286316 4.412503 4.158938 4.786633 11 H 3.517649 4.369953 4.088655 3.156770 3.439108 12 C 2.527955 3.449220 2.717360 3.057334 3.770915 13 H 3.036182 3.934271 2.844324 3.770914 4.619538 14 C 1.561350 2.168345 2.170004 2.527955 3.036183 15 H 2.170004 2.522493 3.054080 2.717360 2.844325 16 H 2.168345 2.424919 2.522493 3.449220 3.934272 6 7 8 9 10 6 C 0.000000 7 H 1.072665 0.000000 8 H 1.074813 1.823835 0.000000 9 C 3.276440 3.222270 3.829572 0.000000 10 H 3.829571 3.567077 4.261214 1.074813 0.000000 11 H 3.222274 3.494917 3.567081 1.072663 1.823834 12 C 3.317950 3.156766 4.158938 1.316022 2.093331 13 H 3.884346 3.439104 4.786633 2.073322 2.419016 14 C 3.360822 3.517647 4.272011 2.496427 3.481142 15 H 3.679456 4.088653 4.412503 2.676138 3.738194 16 H 4.323168 4.369951 5.286316 3.309752 4.197044 11 12 13 14 15 11 H 0.000000 12 C 2.090831 0.000000 13 H 3.040756 1.076524 0.000000 14 C 2.749082 1.507687 2.203156 0.000000 15 H 2.523285 2.142057 3.050635 1.084160 0.000000 16 H 3.686234 2.138691 2.431173 1.085004 1.752426 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): 4.8165431 2.9931912 2.0919193 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1340548622 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) = -231.688105602 A.U. after 9 cycles Convg = 0.5557D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227352 -0.000508276 -0.001197152 2 1 0.000059481 -0.000069156 -0.000248583 3 1 0.000034296 -0.000185307 -0.000001887 4 6 0.000587212 0.000087573 -0.000098250 5 1 -0.000014066 0.000066138 -0.000078368 6 6 0.004898743 0.000023030 0.000461434 7 1 -0.000026502 -0.000073335 -0.000306489 8 1 -0.000287217 0.000659330 -0.000157933 9 6 -0.004899209 0.000023445 -0.000462409 10 1 0.000287105 0.000659241 0.000157872 11 1 0.000027000 -0.000073392 0.000307201 12 6 -0.000587179 0.000087324 0.000098525 13 1 0.000014153 0.000066021 0.000078422 14 6 0.000227351 -0.000508134 0.001197085 15 1 -0.000034327 -0.000185318 0.000001923 16 1 -0.000059489 -0.000069184 0.000248609 ------------------------------------------------------------------- Cartesian Forces: Max 0.004899209 RMS 0.001062186 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735370 1.171838 -0.264514 2 1 0 1.214002 2.098586 0.034781 3 1 0 0.720520 1.141971 -1.348104 4 6 0 1.501827 -0.006332 0.282555 5 1 0 1.936014 0.126132 1.258605 6 6 0 1.606567 -1.167909 -0.327421 7 1 0 1.170813 -1.339689 -1.293658 8 1 0 2.121215 -1.997595 0.116452 9 6 0 -1.606554 -1.167928 0.327421 10 1 0 -2.121192 -1.997620 -0.116453 11 1 0 -1.170797 -1.339703 1.293658 12 6 0 -1.501827 -0.006350 -0.282555 13 1 0 -1.936015 0.126109 -1.258605 14 6 0 -0.735383 1.171830 0.264515 15 1 0 -0.720533 1.141962 1.348105 16 1 0 -1.214026 2.098572 -0.034781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085140 0.000000 3 H 1.084103 1.752430 0.000000 4 C 1.508253 2.138905 2.141983 0.000000 5 H 2.203393 2.430971 3.050293 1.076447 0.000000 6 C 2.497471 3.309878 2.676270 1.316170 2.073297 7 H 2.748912 3.686238 2.522770 2.090899 3.041087 8 H 3.480088 4.196237 3.736810 2.091975 2.418477 9 C 3.362960 4.325655 3.682158 3.318637 3.884776 10 H 4.269348 5.284439 4.410138 4.153396 4.781425 11 H 3.516989 4.369653 4.088361 3.153272 3.435430 12 C 2.528537 3.450678 2.718981 3.056351 3.769811 13 H 3.036126 3.935240 2.845550 3.769810 4.618328 14 C 1.563005 2.170658 2.172806 2.528537 3.036126 15 H 2.172806 2.526336 3.057151 2.718981 2.845551 16 H 2.170658 2.429024 2.526335 3.450678 3.935241 6 7 8 9 10 6 C 0.000000 7 H 1.073780 0.000000 8 H 1.072504 1.823325 0.000000 9 C 3.279172 3.220430 3.824803 0.000000 10 H 3.824803 3.557525 4.248795 1.072504 0.000000 11 H 3.220430 3.489605 3.557524 1.073781 1.823326 12 C 3.318636 3.153273 4.153396 1.316170 2.091975 13 H 3.884775 3.435429 4.781424 2.073296 2.418477 14 C 3.362960 3.516990 4.269348 2.497471 3.480088 15 H 3.682158 4.088361 4.410138 2.676270 3.736810 16 H 4.325654 4.369653 5.284439 3.309878 4.196237 11 12 13 14 15 11 H 0.000000 12 C 2.090899 0.000000 13 H 3.041087 1.076447 0.000000 14 C 2.748912 1.508253 2.203393 0.000000 15 H 2.522769 2.141983 3.050293 1.084103 0.000000 16 H 3.686238 2.138905 2.430972 1.085140 1.752430 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): 4.8131937 2.9924048 2.0911537 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0938317692 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) = -231.688109855 A.U. after 9 cycles Convg = 0.2848D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000472723 -0.000772978 -0.000536067 2 1 -0.000117021 -0.000114041 -0.000234896 3 1 -0.000248222 -0.000156769 0.000011982 4 6 0.000990783 0.000258674 -0.000383251 5 1 -0.000060060 0.000054131 0.000026956 6 6 0.002515808 0.001176810 -0.000441670 7 1 0.000676177 0.000047842 0.000239823 8 1 0.000931787 -0.000493639 0.000326819 9 6 -0.002515541 0.001176305 0.000442459 10 1 -0.000931698 -0.000493561 -0.000326753 11 1 -0.000676528 0.000047897 -0.000240421 12 6 -0.000990748 0.000258939 0.000383036 13 1 0.000059993 0.000054204 -0.000027010 14 6 0.000472746 -0.000773040 0.000536124 15 1 0.000248245 -0.000156755 -0.000012014 16 1 0.000117001 -0.000114019 0.000234882 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515808 RMS 0.000710739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000126497 Magnitude of corrector gradient = 0.0058588681 Magnitude of analytic gradient = 0.0049241427 Magnitude of difference = 0.0027385267 Angle between gradients (degrees)= 27.7279 Pt 24 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734931 1.171477 -0.264042 2 1 0 1.212937 2.098380 0.034932 3 1 0 0.718654 1.141923 -1.347486 4 6 0 1.501883 -0.006212 0.282261 5 1 0 1.935677 0.125747 1.258470 6 6 0 1.605515 -1.167700 -0.327281 7 1 0 1.173700 -1.339334 -1.294092 8 1 0 2.125796 -1.997075 0.115822 9 6 0 -1.605502 -1.167719 0.327281 10 1 0 -2.125773 -1.997100 -0.115823 11 1 0 -1.173687 -1.339348 1.294092 12 6 0 -1.501883 -0.006230 -0.282261 13 1 0 -1.935678 0.125725 -1.258470 14 6 0 -0.734945 1.171469 0.264042 15 1 0 -0.718667 1.141914 1.347487 16 1 0 -1.212962 2.098366 -0.034932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084908 0.000000 3 H 1.083970 1.752201 0.000000 4 C 1.507851 2.138684 2.141900 0.000000 5 H 2.203040 2.431188 3.050371 1.076371 0.000000 6 C 2.496731 3.309471 2.676135 1.315802 2.072829 7 H 2.749126 3.685882 2.523203 2.090408 3.040171 8 H 3.481168 4.196738 3.738266 2.092966 2.418297 9 C 3.361417 4.323941 3.679808 3.317675 3.883312 10 H 4.271473 5.286083 4.411488 4.157162 4.784405 11 H 3.517790 4.370289 4.088471 3.155904 3.437429 12 C 2.527976 3.449673 2.717305 3.056354 3.769362 13 H 3.035562 3.934214 2.843600 3.769362 4.617616 14 C 1.561860 2.169309 2.170449 2.527976 3.035562 15 H 2.170448 2.523633 3.054304 2.717305 2.843600 16 H 2.169309 2.426905 2.523633 3.449673 3.934214 6 7 8 9 10 6 C 0.000000 7 H 1.072681 0.000000 8 H 1.074661 1.823998 0.000000 9 C 3.277054 3.222152 3.828202 0.000000 10 H 3.828202 3.564757 4.257875 1.074661 0.000000 11 H 3.222154 3.494126 3.564760 1.072680 1.823997 12 C 3.317675 3.155902 4.157162 1.315802 2.092966 13 H 3.883312 3.437427 4.784405 2.072829 2.418298 14 C 3.361417 3.517789 4.271473 2.496731 3.481168 15 H 3.679808 4.088469 4.411487 2.676135 3.738266 16 H 4.323941 4.370289 5.286083 3.309471 4.196738 11 12 13 14 15 11 H 0.000000 12 C 2.090408 0.000000 13 H 3.040171 1.076371 0.000000 14 C 2.749126 1.507851 2.203040 0.000000 15 H 2.523203 2.141900 3.050371 1.083970 0.000000 16 H 3.685882 2.138684 2.431188 1.084908 1.752201 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): 4.8156595 2.9935949 2.0919678 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1372307154 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) = -231.688109076 A.U. after 8 cycles Convg = 0.8834D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382565 -0.000695210 -0.001015599 2 1 0.000015658 0.000000458 -0.000196466 3 1 -0.000011031 -0.000176065 -0.000132632 4 6 0.000653564 0.000422498 -0.000034614 5 1 0.000024343 0.000103620 0.000041745 6 6 0.004510049 -0.000150197 0.000380870 7 1 0.000093368 -0.000104002 -0.000351324 8 1 -0.000134476 0.000598943 -0.000201617 9 6 -0.004510304 -0.000149928 -0.000381404 10 1 0.000134418 0.000598899 0.000201578 11 1 -0.000093070 -0.000104075 0.000351763 12 6 -0.000653617 0.000422309 0.000034721 13 1 -0.000024268 0.000103579 -0.000041701 14 6 0.000382529 -0.000695174 0.001015516 15 1 0.000011002 -0.000176080 0.000132684 16 1 -0.000015601 0.000000425 0.000196480 ------------------------------------------------------------------- Cartesian Forces: Max 0.004510304 RMS 0.000988231 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000113764 Magnitude of corrector gradient = 0.0055285893 Magnitude of analytic gradient = 0.0068466670 Magnitude of difference = 0.0025702252 Angle between gradients (degrees)= 20.6604 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000979017 Current lowest Hessian eigenvalue = 0.0001361652 Pt 24 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734945 1.171721 -0.264316 2 1 0 1.213451 2.098448 0.034731 3 1 0 0.719778 1.141793 -1.347897 4 6 0 1.501659 -0.006321 0.282428 5 1 0 1.935719 0.125797 1.258574 6 6 0 1.606179 -1.167803 -0.327587 7 1 0 1.171505 -1.339394 -1.294094 8 1 0 2.122243 -1.997511 0.115916 9 6 0 -1.606166 -1.167822 0.327587 10 1 0 -2.122220 -1.997536 -0.115917 11 1 0 -1.171489 -1.339408 1.294094 12 6 0 -1.501659 -0.006339 -0.282428 13 1 0 -1.935720 0.125775 -1.258575 14 6 0 -0.734958 1.171712 0.264317 15 1 0 -0.719791 1.141784 1.347897 16 1 0 -1.213475 2.098434 -0.034731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084998 0.000000 3 H 1.084100 1.752302 0.000000 4 C 1.508166 2.138801 2.141836 0.000000 5 H 2.203409 2.431216 3.050320 1.076441 0.000000 6 C 2.497283 3.309669 2.675999 1.316086 2.073139 7 H 2.748950 3.685959 2.522546 2.090814 3.040876 8 H 3.480403 4.196353 3.736962 2.092293 2.418450 9 C 3.362232 4.324872 3.681246 3.318086 3.883959 10 H 4.269614 5.284551 4.410228 4.154048 4.781698 11 H 3.516945 4.369530 4.088198 3.153778 3.435525 12 C 2.527953 3.450006 2.718127 3.055975 3.769312 13 H 3.035622 3.934636 2.844633 3.769312 4.617800 14 C 1.562071 2.169757 2.171724 2.527953 3.035622 15 H 2.171724 2.525279 3.056086 2.718127 2.844634 16 H 2.169757 2.427920 2.525279 3.450005 3.934636 6 7 8 9 10 6 C 0.000000 7 H 1.073555 0.000000 8 H 1.073049 1.823499 0.000000 9 C 3.278477 3.220984 3.825470 0.000000 10 H 3.825470 3.559477 4.250790 1.073049 0.000000 11 H 3.220984 3.491180 3.559477 1.073555 1.823500 12 C 3.318086 3.153778 4.154048 1.316086 2.092293 13 H 3.883958 3.435525 4.781698 2.073139 2.418450 14 C 3.362232 3.516945 4.269613 2.497283 3.480403 15 H 3.681246 4.088198 4.410228 2.675999 3.736962 16 H 4.324872 4.369529 5.284551 3.309668 4.196353 11 12 13 14 15 11 H 0.000000 12 C 2.090815 0.000000 13 H 3.040876 1.076441 0.000000 14 C 2.748950 1.508166 2.203409 0.000000 15 H 2.522546 2.141836 3.050320 1.084100 0.000000 16 H 3.685959 2.138801 2.431217 1.084998 1.752302 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): 4.8140487 2.9933448 2.0917455 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1191759451 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) = -231.688111104 A.U. after 8 cycles Convg = 0.6323D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226953 -0.000810466 -0.000792882 2 1 -0.000043124 -0.000036053 -0.000209915 3 1 -0.000182159 -0.000147987 -0.000014781 4 6 0.000925788 0.000258154 -0.000279597 5 1 -0.000045855 0.000080335 0.000023931 6 6 0.003011509 0.000849408 -0.000279901 7 1 0.000537779 0.000015234 0.000127031 8 1 0.000664059 -0.000208625 0.000200259 9 6 -0.003011337 0.000849190 0.000280297 10 1 -0.000664037 -0.000208610 -0.000200235 11 1 -0.000537976 0.000015276 -0.000127367 12 6 -0.000925741 0.000258248 0.000279526 13 1 0.000045810 0.000080365 -0.000023961 14 6 0.000226997 -0.000810483 0.000792953 15 1 0.000182177 -0.000147969 0.000014736 16 1 0.000043063 -0.000036016 0.000209905 ------------------------------------------------------------------- Cartesian Forces: Max 0.003011509 RMS 0.000740196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000042265 Magnitude of corrector gradient = 0.0058192023 Magnitude of analytic gradient = 0.0051282259 Magnitude of difference = 0.0015879533 Angle between gradients (degrees)= 15.0387 Pt 24 Step number 4 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 = 0.31168 NET REACTION COORDINATE UP TO THIS POINT = 7.51434 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732154 1.165217 -0.269779 2 1 0 1.209541 2.096436 0.016866 3 1 0 0.706710 1.126088 -1.352847 4 6 0 1.508743 -0.003703 0.280911 5 1 0 1.935409 0.134365 1.259600 6 6 0 1.631613 -1.163957 -0.327331 7 1 0 1.209449 -1.341820 -1.297602 8 1 0 2.163396 -1.985274 0.118358 9 6 0 -1.631600 -1.163976 0.327331 10 1 0 -2.163373 -1.985299 -0.118359 11 1 0 -1.209436 -1.341834 1.297603 12 6 0 -1.508743 -0.003720 -0.280911 13 1 0 -1.935410 0.134343 -1.259601 14 6 0 -0.732167 1.165208 0.269779 15 1 0 -0.706722 1.126079 1.352847 16 1 0 -1.209566 2.096422 -0.016864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085003 0.000000 3 H 1.084073 1.752292 0.000000 4 C 1.507555 2.137714 2.142160 0.000000 5 H 2.202153 2.433309 3.052556 1.076541 0.000000 6 C 2.497476 3.305567 2.674217 1.315768 2.072748 7 H 2.751266 3.680955 2.519200 2.090894 3.040629 8 H 3.482054 4.192910 3.737239 2.093232 2.418116 9 C 3.371796 4.335753 3.679006 3.348155 3.908755 10 H 4.281676 5.296734 4.409316 4.191727 4.815782 11 H 3.537196 4.394705 4.097211 3.195740 3.474285 12 C 2.527480 3.447955 2.708088 3.069343 3.775503 13 H 3.026275 3.920445 2.823658 3.775503 4.618399 14 C 1.560563 2.168266 2.169058 2.527480 3.026275 15 H 2.169057 2.529525 3.052633 2.708088 2.823658 16 H 2.168267 2.419342 2.529527 3.447955 3.920445 6 7 8 9 10 6 C 0.000000 7 H 1.072979 0.000000 8 H 1.075172 1.824553 0.000000 9 C 3.328234 3.277742 3.888470 0.000000 10 H 3.888469 3.630510 4.333239 1.075172 0.000000 11 H 3.277745 3.547688 3.630514 1.072978 1.824552 12 C 3.348154 3.195737 4.191727 1.315768 2.093232 13 H 3.908754 3.474282 4.815782 2.072749 2.418116 14 C 3.371796 3.537194 4.281676 2.497476 3.482054 15 H 3.679004 4.097208 4.409315 2.674216 3.737239 16 H 4.335753 4.394704 5.296735 3.305567 4.192910 11 12 13 14 15 11 H 0.000000 12 C 2.090894 0.000000 13 H 3.040629 1.076541 0.000000 14 C 2.751266 1.507555 2.202153 0.000000 15 H 2.519200 2.142160 3.052556 1.084073 0.000000 16 H 3.680954 2.137714 2.433309 1.085004 1.752292 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): 4.8456695 2.9417061 2.0733081 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7711618596 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) = -231.688625448 A.U. after 9 cycles Convg = 0.5776D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000279007 -0.000419302 -0.001255245 2 1 0.000051276 -0.000017119 -0.000184807 3 1 0.000174556 -0.000171750 -0.000096057 4 6 0.000415831 0.000154293 0.000056056 5 1 -0.000011048 0.000097472 -0.000043050 6 6 0.004619245 -0.000400203 0.000262653 7 1 -0.000033216 -0.000066329 -0.000172573 8 1 -0.000544833 0.000823036 -0.000277721 9 6 -0.004619432 -0.000399883 -0.000263190 10 1 0.000544761 0.000823016 0.000277709 11 1 0.000033469 -0.000066373 0.000172875 12 6 -0.000415938 0.000153985 -0.000055811 13 1 0.000011165 0.000097421 0.000043104 14 6 0.000278853 -0.000419185 0.001255108 15 1 -0.000174616 -0.000171779 0.000096116 16 1 -0.000051066 -0.000017300 0.000184834 ------------------------------------------------------------------- Cartesian Forces: Max 0.004619432 RMS 0.001016545 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732663 1.166002 -0.270832 2 1 0 1.211206 2.096725 0.016083 3 1 0 0.709796 1.126028 -1.354122 4 6 0 1.508033 -0.004042 0.281233 5 1 0 1.933829 0.134678 1.260215 6 6 0 1.633030 -1.164299 -0.327722 7 1 0 1.206403 -1.342192 -1.296903 8 1 0 2.155622 -1.986503 0.120134 9 6 0 -1.633017 -1.164317 0.327722 10 1 0 -2.155598 -1.986528 -0.120135 11 1 0 -1.206389 -1.342206 1.296903 12 6 0 -1.508033 -0.004059 -0.281233 13 1 0 -1.933829 0.134655 -1.260216 14 6 0 -0.732677 1.165993 0.270833 15 1 0 -0.709809 1.126019 1.354123 16 1 0 -1.211229 2.096710 -0.016083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085158 0.000000 3 H 1.084268 1.752463 0.000000 4 C 1.508302 2.138137 2.142108 0.000000 5 H 2.202393 2.433038 3.052179 1.076547 0.000000 6 C 2.498839 3.306117 2.674221 1.316300 2.073491 7 H 2.751052 3.681047 2.518334 2.090966 3.041242 8 H 3.480798 4.192314 3.735197 2.091764 2.418344 9 C 3.374181 4.338331 3.682805 3.348820 3.908878 10 H 4.278225 5.294042 4.406951 4.184919 4.809189 11 H 3.536782 4.394486 4.097790 3.192234 3.470375 12 C 2.527819 3.449050 2.710526 3.068064 3.773821 13 H 3.025349 3.920446 2.824958 3.773820 4.616422 14 C 1.562249 2.170216 2.173201 2.527819 3.025350 15 H 2.173201 2.534347 3.057755 2.710527 2.824960 16 H 2.170215 2.422649 2.534346 3.449050 3.920447 6 7 8 9 10 6 C 0.000000 7 H 1.073763 0.000000 8 H 1.072240 1.823224 0.000000 9 C 3.331166 3.276179 3.882378 0.000000 10 H 3.882378 3.619808 4.317910 1.072240 0.000000 11 H 3.276181 3.542513 3.619809 1.073764 1.823224 12 C 3.348819 3.192233 4.184918 1.316300 2.091764 13 H 3.908876 3.470373 4.809188 2.073491 2.418344 14 C 3.374180 3.536781 4.278225 2.498839 3.480797 15 H 3.682805 4.097789 4.406951 2.674220 3.735197 16 H 4.338330 4.394485 5.294041 3.306117 4.192314 11 12 13 14 15 11 H 0.000000 12 C 2.090966 0.000000 13 H 3.041242 1.076547 0.000000 14 C 2.751052 1.508302 2.202393 0.000000 15 H 2.518334 2.142108 3.052179 1.084269 0.000000 16 H 3.681047 2.138137 2.433039 1.085158 1.752463 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): 4.8408151 2.9411756 2.0726198 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7200898817 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) = -231.688631549 A.U. after 9 cycles Convg = 0.3245D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000336985 -0.000759737 -0.000439135 2 1 -0.000074389 -0.000084776 -0.000193560 3 1 -0.000292302 -0.000113187 0.000125017 4 6 0.000895206 0.000040929 -0.000483730 5 1 -0.000074957 -0.000004734 0.000002383 6 6 0.001955764 0.001495395 -0.000291966 7 1 0.000582356 0.000055881 0.000140759 8 1 0.000978142 -0.000629819 0.000400894 9 6 -0.001955738 0.001495126 0.000292292 10 1 -0.000978112 -0.000629814 -0.000400884 11 1 -0.000582467 0.000055915 -0.000140979 12 6 -0.000895071 0.000041116 0.000483606 13 1 0.000074868 -0.000004731 -0.000002436 14 6 0.000337165 -0.000759824 0.000439311 15 1 0.000292344 -0.000113149 -0.000125095 16 1 0.000074176 -0.000084593 0.000193524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955764 RMS 0.000649127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000170898 Magnitude of corrector gradient = 0.0051862128 Magnitude of analytic gradient = 0.0044972812 Magnitude of difference = 0.0032192853 Angle between gradients (degrees)= 38.0007 Pt 25 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732333 1.165524 -0.270194 2 1 0 1.210455 2.096444 0.016228 3 1 0 0.707080 1.126063 -1.353079 4 6 0 1.508233 -0.003982 0.280751 5 1 0 1.933944 0.133911 1.259738 6 6 0 1.631763 -1.163915 -0.327471 7 1 0 1.209308 -1.341860 -1.297489 8 1 0 2.161378 -1.985637 0.119510 9 6 0 -1.631749 -1.163934 0.327470 10 1 0 -2.161355 -1.985662 -0.119511 11 1 0 -1.209293 -1.341874 1.297489 12 6 0 -1.508232 -0.004000 -0.280751 13 1 0 -1.933945 0.133889 -1.259739 14 6 0 -0.732346 1.165516 0.270195 15 1 0 -0.707093 1.126054 1.353079 16 1 0 -1.210480 2.096430 -0.016227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085011 0.000000 3 H 1.083898 1.752149 0.000000 4 C 1.507749 2.137857 2.142020 0.000000 5 H 2.201996 2.433370 3.052274 1.076411 0.000000 6 C 2.497708 3.305385 2.674119 1.315537 2.072414 7 H 2.751330 3.680732 2.519120 2.090482 3.040133 8 H 3.481933 4.192649 3.737135 2.092738 2.417505 9 C 3.372309 4.336480 3.679464 3.347710 3.907390 10 H 4.280900 5.296330 4.408224 4.189646 4.813147 11 H 3.537596 4.395320 4.097403 3.195099 3.472651 12 C 2.527455 3.448379 2.708235 3.068281 3.773686 13 H 3.025311 3.920072 2.822789 3.773686 4.616095 14 C 1.561187 2.169240 2.169913 2.527456 3.025311 15 H 2.169912 2.530971 3.053388 2.708235 2.822788 16 H 2.169241 2.421153 2.530973 3.448380 3.920073 6 7 8 9 10 6 C 0.000000 7 H 1.072879 0.000000 8 H 1.074947 1.824493 0.000000 9 C 3.328582 3.277767 3.886677 0.000000 10 H 3.886676 3.628151 4.329335 1.074947 0.000000 11 H 3.277768 3.547329 3.628152 1.072879 1.824493 12 C 3.347709 3.195098 4.189646 1.315537 2.092738 13 H 3.907389 3.472650 4.813147 2.072414 2.417505 14 C 3.372308 3.537596 4.280900 2.497708 3.481933 15 H 3.679464 4.097402 4.408224 2.674119 3.737135 16 H 4.336481 4.395320 5.296331 3.305385 4.192649 11 12 13 14 15 11 H 0.000000 12 C 2.090482 0.000000 13 H 3.040133 1.076411 0.000000 14 C 2.751330 1.507749 2.201997 0.000000 15 H 2.519120 2.142020 3.052274 1.083898 0.000000 16 H 3.680731 2.137857 2.433370 1.085011 1.752149 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): 4.8446285 2.9423196 2.0735011 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7752014180 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) = -231.688629138 A.U. after 8 cycles Convg = 0.9438D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000399810 -0.000546316 -0.000951061 2 1 -0.000003662 -0.000013935 -0.000157499 3 1 0.000078933 -0.000161764 -0.000204430 4 6 0.000444208 0.000547370 0.000105527 5 1 0.000027695 0.000106561 0.000055737 6 6 0.004296687 -0.000558998 0.000254315 7 1 0.000034846 -0.000089484 -0.000287917 8 1 -0.000364565 0.000716690 -0.000294625 9 6 -0.004296723 -0.000558993 -0.000254378 10 1 0.000364573 0.000716735 0.000294653 11 1 -0.000034790 -0.000089532 0.000287957 12 6 -0.000444337 0.000547262 -0.000105505 13 1 -0.000027614 0.000106588 -0.000055702 14 6 0.000399622 -0.000546250 0.000950877 15 1 -0.000078978 -0.000161804 0.000204527 16 1 0.000003913 -0.000014128 0.000157523 ------------------------------------------------------------------- Cartesian Forces: Max 0.004296723 RMS 0.000949769 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000172785 Magnitude of corrector gradient = 0.0049088613 Magnitude of analytic gradient = 0.0065801898 Magnitude of difference = 0.0032547767 Angle between gradients (degrees)= 28.4470 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000121613 Current lowest Hessian eigenvalue = 0.0001599978 Pt 25 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732300 1.165923 -0.270563 2 1 0 1.210827 2.096549 0.016252 3 1 0 0.709017 1.126071 -1.353775 4 6 0 1.507908 -0.004083 0.280994 5 1 0 1.933831 0.134103 1.259960 6 6 0 1.632648 -1.164190 -0.328019 7 1 0 1.206743 -1.341850 -1.297456 8 1 0 2.156618 -1.986464 0.119417 9 6 0 -1.632635 -1.164209 0.328019 10 1 0 -2.156595 -1.986489 -0.119418 11 1 0 -1.206729 -1.341864 1.297456 12 6 0 -1.507908 -0.004100 -0.280995 13 1 0 -1.933831 0.134081 -1.259961 14 6 0 -0.732313 1.165915 0.270563 15 1 0 -0.709031 1.126062 1.353775 16 1 0 -1.210850 2.096535 -0.016251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085042 0.000000 3 H 1.084195 1.752317 0.000000 4 C 1.508210 2.137990 2.141949 0.000000 5 H 2.202460 2.433257 3.052176 1.076512 0.000000 6 C 2.498670 3.305885 2.674054 1.316171 2.073151 7 H 2.751097 3.680820 2.518241 2.090892 3.040966 8 H 3.481137 4.192394 3.735468 2.092073 2.418115 9 C 3.373533 4.337628 3.682003 3.348300 3.908172 10 H 4.278582 5.294256 4.407199 4.185553 4.809489 11 H 3.536596 4.394172 4.097538 3.192508 3.470303 12 C 2.527369 3.448565 2.709779 3.067732 3.773487 13 H 3.025204 3.920315 2.824446 3.773487 4.616147 14 C 1.561380 2.169458 2.171980 2.527369 3.025205 15 H 2.171980 2.533114 3.056418 2.709779 2.824447 16 H 2.169457 2.421895 2.533113 3.448565 3.920315 6 7 8 9 10 6 C 0.000000 7 H 1.073670 0.000000 8 H 1.072791 1.823546 0.000000 9 C 3.330534 3.276552 3.883048 0.000000 10 H 3.883047 3.621516 4.319821 1.072791 0.000000 11 H 3.276553 3.543786 3.621518 1.073670 1.823546 12 C 3.348299 3.192507 4.185553 1.316171 2.092073 13 H 3.908170 3.470301 4.809488 2.073151 2.418115 14 C 3.373533 3.536596 4.278582 2.498670 3.481137 15 H 3.682003 4.097537 4.407199 2.674053 3.735468 16 H 4.337627 4.394171 5.294255 3.305885 4.192394 11 12 13 14 15 11 H 0.000000 12 C 2.090892 0.000000 13 H 3.040966 1.076512 0.000000 14 C 2.751097 1.508210 2.202460 0.000000 15 H 2.518241 2.141949 3.052176 1.084195 0.000000 16 H 3.680820 2.137990 2.433257 1.085042 1.752317 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): 4.8416703 2.9420004 2.0731146 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7438917612 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) = -231.688632658 A.U. after 8 cycles Convg = 0.7669D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124118 -0.000783623 -0.000674426 2 1 -0.000024257 -0.000015246 -0.000174028 3 1 -0.000204715 -0.000110506 0.000046873 4 6 0.000838432 0.000068391 -0.000355848 5 1 -0.000063222 0.000047140 0.000023353 6 6 0.002378665 0.001106992 -0.000249633 7 1 0.000497815 0.000026833 0.000108442 8 1 0.000711449 -0.000340029 0.000261983 9 6 -0.002378653 0.001106946 0.000249727 10 1 -0.000711470 -0.000340062 -0.000262001 11 1 -0.000497835 0.000026845 -0.000108503 12 6 -0.000838353 0.000068440 0.000355803 13 1 0.000063186 0.000047130 -0.000023364 14 6 0.000124284 -0.000783693 0.000674552 15 1 0.000204734 -0.000110474 -0.000046937 16 1 0.000024059 -0.000015082 0.000174006 ------------------------------------------------------------------- Cartesian Forces: Max 0.002378665 RMS 0.000642565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000072886 Magnitude of corrector gradient = 0.0051485019 Magnitude of analytic gradient = 0.0044518201 Magnitude of difference = 0.0021795531 Angle between gradients (degrees)= 24.9117 Pt 25 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732783 1.165781 -0.270406 2 1 0 1.210994 2.096513 0.016394 3 1 0 0.708296 1.126313 -1.353374 4 6 0 1.507921 -0.004078 0.281053 5 1 0 1.932968 0.133893 1.260373 6 6 0 1.632164 -1.164041 -0.327603 7 1 0 1.208593 -1.341739 -1.297420 8 1 0 2.158641 -1.986289 0.119974 9 6 0 -1.632151 -1.164060 0.327602 10 1 0 -2.158618 -1.986314 -0.119975 11 1 0 -1.208579 -1.341753 1.297420 12 6 0 -1.507921 -0.004096 -0.281053 13 1 0 -1.932969 0.133871 -1.260374 14 6 0 -0.732797 1.165773 0.270407 15 1 0 -0.708308 1.126304 1.353374 16 1 0 -1.211019 2.096499 -0.016393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084989 0.000000 3 H 1.083963 1.752216 0.000000 4 C 1.507819 2.137918 2.142087 0.000000 5 H 2.201936 2.433229 3.052277 1.076461 0.000000 6 C 2.498045 3.305591 2.674222 1.315831 2.072869 7 H 2.751147 3.680719 2.518870 2.090577 3.040480 8 H 3.481525 4.192617 3.736649 2.092497 2.417977 9 C 3.373231 4.337241 3.680921 3.347802 3.907022 10 H 4.280016 5.295503 4.407824 4.187313 4.810584 11 H 3.537612 4.395114 4.097861 3.194017 3.471055 12 C 2.527742 3.448699 2.709116 3.067779 3.772897 13 H 3.025080 3.920025 2.823095 3.772897 4.615152 14 C 1.562179 2.170051 2.171398 2.527742 3.025080 15 H 2.171398 2.532300 3.055037 2.709116 2.823096 16 H 2.170052 2.422235 2.532301 3.448700 3.920026 6 7 8 9 10 6 C 0.000000 7 H 1.073096 0.000000 8 H 1.074055 1.824018 0.000000 9 C 3.329421 3.277514 3.884491 0.000000 10 H 3.884491 3.624909 4.323921 1.074055 0.000000 11 H 3.277514 3.546254 3.624910 1.073096 1.824018 12 C 3.347801 3.194016 4.187313 1.315831 2.092497 13 H 3.907021 3.471053 4.810583 2.072869 2.417977 14 C 3.373231 3.537611 4.280016 2.498045 3.481525 15 H 3.680921 4.097861 4.407824 2.674222 3.736649 16 H 4.337241 4.395115 5.295504 3.305591 4.192617 11 12 13 14 15 11 H 0.000000 12 C 2.090577 0.000000 13 H 3.040480 1.076461 0.000000 14 C 2.751147 1.507819 2.201936 0.000000 15 H 2.518870 2.142087 3.052277 1.083963 0.000000 16 H 3.680719 2.137918 2.433230 1.084989 1.752216 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): 4.8427404 2.9421567 2.0732947 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7540070441 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) = -231.688632786 A.U. after 8 cycles Convg = 0.4645D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000670293 -0.000623898 -0.000678648 2 1 -0.000017226 0.000000619 -0.000152618 3 1 -0.000040677 -0.000157017 -0.000126974 4 6 0.000648641 0.000327673 -0.000105570 5 1 0.000004026 0.000053936 0.000031922 6 6 0.003469768 0.000151005 0.000184557 7 1 0.000218458 -0.000044731 -0.000209635 8 1 0.000102797 0.000292501 -0.000075203 9 6 -0.003469806 0.000150949 -0.000184578 10 1 -0.000102776 0.000292531 0.000075226 11 1 -0.000218440 -0.000044750 0.000209642 12 6 -0.000648692 0.000327625 0.000105589 13 1 -0.000004012 0.000053948 -0.000031927 14 6 0.000670168 -0.000623836 0.000678582 15 1 0.000040675 -0.000157038 0.000127008 16 1 0.000017390 0.000000482 0.000152628 ------------------------------------------------------------------- Cartesian Forces: Max 0.003469806 RMS 0.000769197 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000029919 Magnitude of corrector gradient = 0.0046745393 Magnitude of analytic gradient = 0.0053291504 Magnitude of difference = 0.0013757151 Angle between gradients (degrees)= 13.9244 Pt 25 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732105 1.165836 -0.270318 2 1 0 1.210712 2.096426 0.016604 3 1 0 0.708528 1.126386 -1.353452 4 6 0 1.508069 -0.004156 0.280827 5 1 0 1.933961 0.133612 1.259835 6 6 0 1.632297 -1.164017 -0.327989 7 1 0 1.207168 -1.341536 -1.297644 8 1 0 2.157557 -1.986489 0.119201 9 6 0 -1.632284 -1.164036 0.327989 10 1 0 -2.157534 -1.986513 -0.119201 11 1 0 -1.207153 -1.341550 1.297644 12 6 0 -1.508068 -0.004173 -0.280827 13 1 0 -1.933962 0.133589 -1.259835 14 6 0 -0.732118 1.165828 0.270318 15 1 0 -0.708541 1.126377 1.353453 16 1 0 -1.210736 2.096411 -0.016604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085074 0.000000 3 H 1.084109 1.752204 0.000000 4 C 1.508231 2.137914 2.142022 0.000000 5 H 2.202570 2.433383 3.052303 1.076486 0.000000 6 C 2.498377 3.305596 2.674111 1.315815 2.072686 7 H 2.751000 3.680603 2.518411 2.090621 3.040557 8 H 3.481492 4.192521 3.736091 2.092272 2.417823 9 C 3.372923 4.337072 3.681396 3.348038 3.907727 10 H 4.279037 5.294706 4.407701 4.186455 4.810094 11 H 3.536412 4.393952 4.097420 3.192956 3.470465 12 C 2.527332 3.448586 2.709611 3.067986 3.773617 13 H 3.025325 3.920587 2.824387 3.773617 4.616228 14 C 1.560845 2.169095 2.171094 2.527332 3.025325 15 H 2.171094 2.532132 3.055392 2.709610 2.824387 16 H 2.169095 2.421676 2.532131 3.448586 3.920586 6 7 8 9 10 6 C 0.000000 7 H 1.073535 0.000000 8 H 1.073469 1.823911 0.000000 9 C 3.329834 3.276686 3.883673 0.000000 10 H 3.883672 3.622974 4.321672 1.073469 0.000000 11 H 3.276687 3.544639 3.622975 1.073535 1.823911 12 C 3.348038 3.192956 4.186455 1.315814 2.092272 13 H 3.907726 3.470465 4.810093 2.072686 2.417822 14 C 3.372923 3.536412 4.279037 2.498377 3.481492 15 H 3.681396 4.097420 4.407701 2.674111 3.736091 16 H 4.337072 4.393951 5.294706 3.305596 4.192521 11 12 13 14 15 11 H 0.000000 12 C 2.090621 0.000000 13 H 3.040557 1.076486 0.000000 14 C 2.751000 1.508231 2.202570 0.000000 15 H 2.518411 2.142022 3.052303 1.084109 0.000000 16 H 3.680603 2.137914 2.433383 1.085074 1.752204 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): 4.8427290 2.9423574 2.0733677 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7604824569 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) = -231.688632051 A.U. after 8 cycles Convg = 0.3812D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058935 -0.000725786 -0.000792572 2 1 -0.000042369 -0.000022782 -0.000177335 3 1 -0.000128116 -0.000134424 -0.000031594 4 6 0.000649448 0.000391709 -0.000103030 5 1 -0.000043198 0.000100251 0.000032656 6 6 0.002904137 0.000386478 -0.000281201 7 1 0.000398296 -0.000010014 0.000049672 8 1 0.000403345 0.000014560 0.000079904 9 6 -0.002904105 0.000386318 0.000281379 10 1 -0.000403346 0.000014560 -0.000079899 11 1 -0.000398336 -0.000010017 -0.000049769 12 6 -0.000649436 0.000391823 0.000102931 13 1 0.000043210 0.000100267 -0.000032638 14 6 -0.000058838 -0.000725834 0.000792562 15 1 0.000128097 -0.000134414 0.000031605 16 1 0.000042277 -0.000022695 0.000177329 ------------------------------------------------------------------- Cartesian Forces: Max 0.002904137 RMS 0.000671422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000010789 Magnitude of corrector gradient = 0.0048807295 Magnitude of analytic gradient = 0.0046517451 Magnitude of difference = 0.0008799160 Angle between gradients (degrees)= 10.2297 Pt 25 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732843 1.165906 -0.270486 2 1 0 1.210920 2.096548 0.016681 3 1 0 0.708950 1.126515 -1.353545 4 6 0 1.507730 -0.004068 0.281174 5 1 0 1.932633 0.133853 1.260593 6 6 0 1.632367 -1.164172 -0.327836 7 1 0 1.207923 -1.341625 -1.297531 8 1 0 2.157052 -1.986743 0.119917 9 6 0 -1.632354 -1.164191 0.327836 10 1 0 -2.157029 -1.986768 -0.119918 11 1 0 -1.207909 -1.341639 1.297531 12 6 0 -1.507729 -0.004086 -0.281175 13 1 0 -1.932633 0.133831 -1.260594 14 6 0 -0.732856 1.165897 0.270486 15 1 0 -0.708963 1.126506 1.353545 16 1 0 -1.210945 2.096534 -0.016680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084951 0.000000 3 H 1.084039 1.752272 0.000000 4 C 1.507852 2.137906 2.142096 0.000000 5 H 2.202006 2.433179 3.052294 1.076488 0.000000 6 C 2.498339 3.305845 2.674327 1.316157 2.073195 7 H 2.751042 3.680788 2.518696 2.090755 3.040763 8 H 3.481376 4.192743 3.736371 2.092516 2.418353 9 C 3.373647 4.337447 3.681858 3.347863 3.906927 10 H 4.279414 5.294829 4.407743 4.185980 4.809176 11 H 3.537369 4.394593 4.098090 3.193238 3.470078 12 C 2.527678 3.448541 2.709595 3.067447 3.772554 13 H 3.024939 3.919900 2.823477 3.772554 4.614831 14 C 1.562346 2.169976 2.172057 2.527679 3.024940 15 H 2.172058 2.532616 3.055947 2.709595 2.823478 16 H 2.169977 2.422095 2.532615 3.448541 3.919901 6 7 8 9 10 6 C 0.000000 7 H 1.073290 0.000000 8 H 1.073499 1.823783 0.000000 9 C 3.329911 3.277266 3.883222 0.000000 10 H 3.883222 3.622966 4.320742 1.073499 0.000000 11 H 3.277267 3.545503 3.622968 1.073289 1.823782 12 C 3.347862 3.193237 4.185980 1.316158 2.092516 13 H 3.906926 3.470076 4.809175 2.073195 2.418354 14 C 3.373647 3.537368 4.279414 2.498339 3.481376 15 H 3.681858 4.098089 4.407744 2.674327 3.736371 16 H 4.337447 4.394592 5.294829 3.305845 4.192743 11 12 13 14 15 11 H 0.000000 12 C 2.090755 0.000000 13 H 3.040763 1.076488 0.000000 14 C 2.751043 1.507852 2.202006 0.000000 15 H 2.518696 2.142096 3.052294 1.084039 0.000000 16 H 3.680788 2.137906 2.433179 1.084951 1.752272 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): 4.8415155 2.9422441 2.0732479 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7435112269 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) = -231.688631155 A.U. after 8 cycles Convg = 0.4814D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000667382 -0.000678223 -0.000570693 2 1 0.000011570 0.000022738 -0.000161333 3 1 -0.000115922 -0.000148679 -0.000057137 4 6 0.000811250 -0.000011738 -0.000318080 5 1 -0.000018587 0.000036335 0.000021363 6 6 0.002922565 0.000763793 0.000165385 7 1 0.000345992 -0.000016644 -0.000119428 8 1 0.000391043 0.000032452 0.000069173 9 6 -0.002922611 0.000763979 -0.000165601 10 1 -0.000391060 0.000032429 -0.000069189 11 1 -0.000345931 -0.000016652 0.000119533 12 6 -0.000811256 -0.000011937 0.000318207 13 1 0.000018563 0.000036311 -0.000021384 14 6 0.000667359 -0.000678197 0.000570768 15 1 0.000115955 -0.000148673 0.000057088 16 1 -0.000011548 0.000022708 0.000161329 ------------------------------------------------------------------- Cartesian Forces: Max 0.002922611 RMS 0.000692327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000009721 Magnitude of corrector gradient = 0.0046657568 Magnitude of analytic gradient = 0.0047965846 Magnitude of difference = 0.0010583049 Angle between gradients (degrees)= 12.7455 Pt 25 Step number 7 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732263 1.165769 -0.270235 2 1 0 1.210863 2.096443 0.016645 3 1 0 0.708272 1.126442 -1.353304 4 6 0 1.508119 -0.004193 0.280821 5 1 0 1.933712 0.133426 1.259978 6 6 0 1.632020 -1.163913 -0.327823 7 1 0 1.207873 -1.341401 -1.297712 8 1 0 2.158034 -1.986434 0.119407 9 6 0 -1.632007 -1.163932 0.327823 10 1 0 -2.158011 -1.986459 -0.119408 11 1 0 -1.207857 -1.341415 1.297711 12 6 0 -1.508119 -0.004210 -0.280821 13 1 0 -1.933713 0.133403 -1.259978 14 6 0 -0.732276 1.165760 0.270235 15 1 0 -0.708285 1.126433 1.353304 16 1 0 -1.210887 2.096429 -0.016645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085132 0.000000 3 H 1.084048 1.752216 0.000000 4 C 1.508120 2.137948 2.142068 0.000000 5 H 2.202445 2.433480 3.052380 1.076484 0.000000 6 C 2.498059 3.305443 2.674069 1.315580 2.072491 7 H 2.750966 3.680532 2.518519 2.090463 3.040351 8 H 3.481526 4.192562 3.736399 2.092301 2.417649 9 C 3.372677 4.336909 3.680884 3.347774 3.907224 10 H 4.279366 5.295083 4.407746 4.186893 4.810282 11 H 3.536735 4.394338 4.097530 3.193549 3.470740 12 C 2.527504 3.448781 2.709425 3.068083 3.773487 13 H 3.025359 3.920670 2.823991 3.773487 4.615968 14 C 1.561084 2.169393 2.170854 2.527503 3.025359 15 H 2.170853 2.531937 3.054891 2.709425 2.823990 16 H 2.169393 2.421978 2.531937 3.448781 3.920669 6 7 8 9 10 6 C 0.000000 7 H 1.073353 0.000000 8 H 1.073893 1.824034 0.000000 9 C 3.329226 3.277007 3.883858 0.000000 10 H 3.883858 3.624041 4.322647 1.073893 0.000000 11 H 3.277007 3.545698 3.624041 1.073353 1.824034 12 C 3.347774 3.193549 4.186892 1.315580 2.092301 13 H 3.907224 3.470740 4.810282 2.072491 2.417648 14 C 3.372677 3.536735 4.279366 2.498059 3.481526 15 H 3.680884 4.097530 4.407746 2.674069 3.736400 16 H 4.336910 4.394338 5.295083 3.305443 4.192562 11 12 13 14 15 11 H 0.000000 12 C 2.090463 0.000000 13 H 3.040350 1.076484 0.000000 14 C 2.750966 1.508120 2.202445 0.000000 15 H 2.518519 2.142068 3.052380 1.084048 0.000000 16 H 3.680532 2.137948 2.433480 1.085132 1.752216 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): 4.8433285 2.9425327 2.0735226 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7677353985 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) = -231.688630103 A.U. after 8 cycles Convg = 0.2663D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081115 -0.000627614 -0.000816157 2 1 -0.000073507 -0.000059427 -0.000179089 3 1 -0.000068941 -0.000148866 -0.000081073 4 6 0.000538653 0.000615699 0.000067521 5 1 -0.000028096 0.000107379 0.000026651 6 6 0.003312956 -0.000078514 -0.000224751 7 1 0.000291770 -0.000031985 -0.000044952 8 1 0.000201433 0.000223364 -0.000032794 9 6 -0.003312922 -0.000078906 0.000225083 10 1 -0.000201395 0.000223409 0.000032831 11 1 -0.000291854 -0.000031989 0.000044781 12 6 -0.000538661 0.000615966 -0.000067702 13 1 0.000028125 0.000107421 -0.000026628 14 6 0.000081108 -0.000627612 0.000816033 15 1 0.000068902 -0.000148879 0.000081149 16 1 0.000073546 -0.000059447 0.000179097 ------------------------------------------------------------------- Cartesian Forces: Max 0.003312956 RMS 0.000737114 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000015579 Magnitude of corrector gradient = 0.0048051389 Magnitude of analytic gradient = 0.0051068747 Magnitude of difference = 0.0012903111 Angle between gradients (degrees)= 14.5493 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000474318 Current lowest Hessian eigenvalue = 0.0000015025 Pt 25 Step number 8 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 = 0.30776 NET REACTION COORDINATE UP TO THIS POINT = 7.82210 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 8 Calculating another point on the path. PES minimum detected within a second-order step. 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 0.31427 3 -0.00465 0.62839 4 -0.00965 0.94253 5 -0.01551 1.25665 6 -0.02167 1.57077 7 -0.02767 1.88487 8 -0.03325 2.19892 9 -0.03823 2.51287 10 -0.04256 2.82667 11 -0.04630 3.14042 12 -0.04955 3.45428 13 -0.05240 3.76829 14 -0.05491 4.08241 15 -0.05712 4.39658 16 -0.05907 4.71073 17 -0.06079 5.02435 18 -0.06229 5.33571 19 -0.06360 5.64508 20 -0.06478 5.95876 21 -0.06579 6.26573 22 -0.06669 6.57890 23 -0.06749 6.89073 24 -0.06818 7.20266 25 -0.06879 7.51434 26 -0.06931 7.82210 -------------------------------------------------------------------------- Total number of points: 25 Total number of gradient calculations: 64 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732263 1.165769 -0.270235 2 1 0 1.210863 2.096443 0.016645 3 1 0 0.708272 1.126442 -1.353304 4 6 0 1.508119 -0.004193 0.280821 5 1 0 1.933712 0.133426 1.259978 6 6 0 1.632020 -1.163913 -0.327823 7 1 0 1.207873 -1.341401 -1.297712 8 1 0 2.158034 -1.986434 0.119407 9 6 0 -1.632007 -1.163932 0.327823 10 1 0 -2.158011 -1.986459 -0.119408 11 1 0 -1.207857 -1.341415 1.297711 12 6 0 -1.508119 -0.004210 -0.280821 13 1 0 -1.933713 0.133403 -1.259978 14 6 0 -0.732276 1.165760 0.270235 15 1 0 -0.708285 1.126433 1.353304 16 1 0 -1.210887 2.096429 -0.016645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085132 0.000000 3 H 1.084048 1.752216 0.000000 4 C 1.508120 2.137948 2.142068 0.000000 5 H 2.202445 2.433480 3.052380 1.076484 0.000000 6 C 2.498059 3.305443 2.674069 1.315580 2.072491 7 H 2.750966 3.680532 2.518519 2.090463 3.040351 8 H 3.481526 4.192562 3.736399 2.092301 2.417649 9 C 3.372677 4.336909 3.680884 3.347774 3.907224 10 H 4.279366 5.295083 4.407746 4.186893 4.810282 11 H 3.536735 4.394338 4.097530 3.193549 3.470740 12 C 2.527504 3.448781 2.709425 3.068083 3.773487 13 H 3.025359 3.920670 2.823991 3.773487 4.615968 14 C 1.561084 2.169393 2.170854 2.527503 3.025359 15 H 2.170853 2.531937 3.054891 2.709425 2.823990 16 H 2.169393 2.421978 2.531937 3.448781 3.920669 6 7 8 9 10 6 C 0.000000 7 H 1.073353 0.000000 8 H 1.073893 1.824034 0.000000 9 C 3.329226 3.277007 3.883858 0.000000 10 H 3.883858 3.624041 4.322647 1.073893 0.000000 11 H 3.277007 3.545698 3.624041 1.073353 1.824034 12 C 3.347774 3.193549 4.186892 1.315580 2.092301 13 H 3.907224 3.470740 4.810282 2.072491 2.417648 14 C 3.372677 3.536735 4.279366 2.498059 3.481526 15 H 3.680884 4.097530 4.407746 2.674069 3.736400 16 H 4.336910 4.394338 5.295083 3.305443 4.192562 11 12 13 14 15 11 H 0.000000 12 C 2.090463 0.000000 13 H 3.040350 1.076484 0.000000 14 C 2.750966 1.508120 2.202445 0.000000 15 H 2.518519 2.142068 3.052380 1.084048 0.000000 16 H 3.680532 2.137948 2.433480 1.085132 1.752216 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): 4.8433285 2.9425327 2.0735226 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16697 -11.16689 -11.16557 -11.16541 -11.15302 Alpha occ. eigenvalues -- -11.15281 -1.09851 -1.04296 -0.97400 -0.86561 Alpha occ. eigenvalues -- -0.75490 -0.74983 -0.65470 -0.63508 -0.60129 Alpha occ. eigenvalues -- -0.57747 -0.55827 -0.51431 -0.51108 -0.46684 Alpha occ. eigenvalues -- -0.46485 -0.35899 -0.35208 Alpha virt. eigenvalues -- 0.19036 0.19132 0.29224 0.29391 0.30726 Alpha virt. eigenvalues -- 0.33075 0.33302 0.35514 0.36630 0.37862 Alpha virt. eigenvalues -- 0.38608 0.38660 0.44146 0.50754 0.52574 Alpha virt. eigenvalues -- 0.59125 0.60548 0.86116 0.87022 0.92850 Alpha virt. eigenvalues -- 0.92977 0.96409 1.02433 1.04696 1.05240 Alpha virt. eigenvalues -- 1.07317 1.09101 1.12019 1.12749 1.18558 Alpha virt. eigenvalues -- 1.20333 1.20409 1.29578 1.31034 1.34819 Alpha virt. eigenvalues -- 1.34852 1.37088 1.39662 1.40525 1.44810 Alpha virt. eigenvalues -- 1.45509 1.53894 1.58254 1.62542 1.67362 Alpha virt. eigenvalues -- 1.74746 1.78911 1.97711 2.13510 2.35559 Alpha virt. eigenvalues -- 2.51334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452814 0.387542 0.391629 0.278559 -0.039282 -0.085498 2 H 0.387542 0.503374 -0.023617 -0.044516 -0.001743 0.002437 3 H 0.391629 -0.023617 0.496834 -0.047792 0.002138 0.000770 4 C 0.278559 -0.044516 -0.047792 5.291588 0.401294 0.539474 5 H -0.039282 -0.001743 0.002138 0.401294 0.461074 -0.042132 6 C -0.085498 0.002437 0.000770 0.539474 -0.042132 5.188802 7 H -0.002210 0.000043 0.001965 -0.053665 0.002306 0.399544 8 H 0.002571 -0.000055 0.000029 -0.051173 -0.002192 0.395757 9 C -0.000037 -0.000042 0.000320 -0.000859 -0.000021 -0.000518 10 H -0.000062 0.000001 -0.000001 0.000029 0.000000 0.000160 11 H -0.000050 0.000001 0.000021 0.000868 0.000053 0.000641 12 C -0.093867 0.003885 -0.001969 -0.006545 0.000073 -0.000859 13 H 0.000829 -0.000043 0.000993 0.000073 0.000003 -0.000021 14 C 0.242286 -0.041883 -0.042180 -0.093867 0.000829 -0.000037 15 H -0.042180 -0.000801 0.002881 -0.001969 0.000993 0.000320 16 H -0.041883 -0.001496 -0.000801 0.003885 -0.000043 -0.000042 7 8 9 10 11 12 1 C -0.002210 0.002571 -0.000037 -0.000062 -0.000050 -0.093867 2 H 0.000043 -0.000055 -0.000042 0.000001 0.000001 0.003885 3 H 0.001965 0.000029 0.000320 -0.000001 0.000021 -0.001969 4 C -0.053665 -0.051173 -0.000859 0.000029 0.000868 -0.006545 5 H 0.002306 -0.002192 -0.000021 0.000000 0.000053 0.000073 6 C 0.399544 0.395757 -0.000518 0.000160 0.000641 -0.000859 7 H 0.465001 -0.021785 0.000641 0.000013 0.000024 0.000868 8 H -0.021785 0.470935 0.000160 -0.000001 0.000013 0.000029 9 C 0.000641 0.000160 5.188802 0.395757 0.399544 0.539474 10 H 0.000013 -0.000001 0.395757 0.470935 -0.021785 -0.051173 11 H 0.000024 0.000013 0.399544 -0.021785 0.465001 -0.053665 12 C 0.000868 0.000029 0.539474 -0.051173 -0.053665 5.291588 13 H 0.000053 0.000000 -0.042132 -0.002192 0.002306 0.401294 14 C -0.000050 -0.000062 -0.085498 0.002571 -0.002210 0.278559 15 H 0.000021 -0.000001 0.000770 0.000029 0.001965 -0.047792 16 H 0.000001 0.000001 0.002437 -0.000055 0.000043 -0.044516 13 14 15 16 1 C 0.000829 0.242286 -0.042180 -0.041883 2 H -0.000043 -0.041883 -0.000801 -0.001496 3 H 0.000993 -0.042180 0.002881 -0.000801 4 C 0.000073 -0.093867 -0.001969 0.003885 5 H 0.000003 0.000829 0.000993 -0.000043 6 C -0.000021 -0.000037 0.000320 -0.000042 7 H 0.000053 -0.000050 0.000021 0.000001 8 H 0.000000 -0.000062 -0.000001 0.000001 9 C -0.042132 -0.085498 0.000770 0.002437 10 H -0.002192 0.002571 0.000029 -0.000055 11 H 0.002306 -0.002210 0.001965 0.000043 12 C 0.401294 0.278559 -0.047792 -0.044516 13 H 0.461074 -0.039282 0.002138 -0.001743 14 C -0.039282 5.452813 0.391629 0.387542 15 H 0.002138 0.391629 0.496834 -0.023617 16 H -0.001743 0.387542 -0.023617 0.503374 Mulliken atomic charges: 1 1 C -0.451160 2 H 0.216911 3 H 0.218780 4 C -0.215384 5 H 0.216648 6 C -0.398798 7 H 0.207230 8 H 0.205773 9 C -0.398797 10 H 0.205773 11 H 0.207230 12 C -0.215384 13 H 0.216648 14 C -0.451160 15 H 0.218780 16 H 0.216911 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015469 4 C 0.001264 6 C 0.014205 9 C 0.014205 12 C 0.001264 14 C -0.015469 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.938096 2 H 0.507105 3 H 0.387663 4 C -0.491072 5 H 0.488506 6 C -0.863554 7 H 0.328216 8 H 0.581231 9 C -0.863554 10 H 0.581231 11 H 0.328216 12 C -0.491072 13 H 0.488506 14 C -0.938096 15 H 0.387663 16 H 0.507105 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043328 2 H 0.000000 3 H 0.000000 4 C -0.002566 5 H 0.000000 6 C 0.045893 7 H 0.000000 8 H 0.000000 9 C 0.045893 10 H 0.000000 11 H 0.000000 12 C -0.002566 13 H 0.000000 14 C -0.043328 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 651.1060 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2577 Z= 0.0000 Tot= 0.2577 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0514 YY= -36.9681 ZZ= -37.3445 XY= 0.0000 XZ= 2.3140 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2634 YY= 1.8199 ZZ= 1.4435 XY= 0.0000 XZ= 2.3140 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.8139 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.6154 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.4749 YYZ= 0.0000 XYZ= 0.4470 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -533.6452 YYYY= -298.1301 ZZZZ= -91.4034 XXXY= -0.0010 XXXZ= 28.8977 YYYX= -0.0004 YYYZ= 0.0001 ZZZX= 12.1823 ZZZY= 0.0001 XXYY= -121.3323 XXZZ= -96.7323 YYZZ= -67.4470 XXYZ= 0.0001 YYXZ= 5.1042 ZZXY= -0.0002 N-N= 2.237677353985D+02 E-N=-9.859043115371D+02 KE= 2.312944729470D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 34.047 0.000 61.579 5.175 0.000 46.333 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081115 -0.000627614 -0.000816157 2 1 -0.000073507 -0.000059427 -0.000179089 3 1 -0.000068941 -0.000148866 -0.000081073 4 6 0.000538653 0.000615699 0.000067521 5 1 -0.000028096 0.000107379 0.000026651 6 6 0.003312956 -0.000078514 -0.000224751 7 1 0.000291770 -0.000031985 -0.000044952 8 1 0.000201433 0.000223364 -0.000032794 9 6 -0.003312922 -0.000078906 0.000225083 10 1 -0.000201395 0.000223409 0.000032831 11 1 -0.000291854 -0.000031989 0.000044781 12 6 -0.000538661 0.000615966 -0.000067702 13 1 0.000028125 0.000107421 -0.000026628 14 6 0.000081108 -0.000627612 0.000816033 15 1 0.000068902 -0.000148879 0.000081149 16 1 0.000073546 -0.000059447 0.000179097 ------------------------------------------------------------------- Cartesian Forces: Max 0.003312956 RMS 0.000737114 This type of calculation cannot be archived. SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 7 minutes 52.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 25 17:07:48 2012.